| ase / _4 / __init__.py |
(no function) |
|
0 |
0 |
0 |
|
100.00% |
| ase / __init__.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / __main__.py |
(no function) |
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2 |
0 |
0 |
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100.00% |
| ase / atom.py |
atomproperty |
|
4 |
0 |
0 |
|
100.00% |
| ase / atom.py |
atomproperty.getter |
|
1 |
0 |
0 |
|
100.00% |
| ase / atom.py |
atomproperty.setter |
|
1 |
0 |
0 |
|
100.00% |
| ase / atom.py |
atomproperty.deleter |
|
1 |
1 |
0 |
|
0.00% |
| ase / atom.py |
abcproperty |
|
3 |
0 |
0 |
|
100.00% |
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abcproperty.getter |
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1 |
0 |
0 |
|
100.00% |
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abcproperty.setter |
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3 |
0 |
0 |
|
100.00% |
| ase / atom.py |
xyzproperty |
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3 |
0 |
0 |
|
100.00% |
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xyzproperty.getter |
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1 |
0 |
0 |
|
100.00% |
| ase / atom.py |
xyzproperty.setter |
|
1 |
0 |
0 |
|
100.00% |
| ase / atom.py |
Atom.__init__ |
|
17 |
1 |
0 |
|
94.12% |
| ase / atom.py |
Atom.scaled_position |
|
3 |
0 |
0 |
|
100.00% |
| ase / atom.py |
Atom.scaled_position |
|
2 |
0 |
0 |
|
100.00% |
| ase / atom.py |
Atom.__repr__ |
|
11 |
2 |
0 |
|
81.82% |
| ase / atom.py |
Atom.cut_reference_to_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / atom.py |
Atom.get_raw |
|
8 |
0 |
0 |
|
100.00% |
| ase / atom.py |
Atom.get |
|
6 |
0 |
0 |
|
100.00% |
| ase / atom.py |
Atom.set |
|
20 |
0 |
0 |
|
100.00% |
| ase / atom.py |
Atom.delete |
|
3 |
3 |
0 |
|
0.00% |
| ase / atom.py |
(no function) |
|
33 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__init__ |
|
82 |
2 |
0 |
|
97.56% |
| ase / atoms.py |
_LimitedAtoms.symbols |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.symbols |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_chemical_symbols |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_chemical_symbols |
|
1 |
0 |
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|
100.00% |
| ase / atoms.py |
_LimitedAtoms.numbers |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.numbers |
|
1 |
1 |
0 |
|
0.00% |
| ase / atoms.py |
_LimitedAtoms.set_atomic_numbers |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_atomic_numbers |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_positions |
|
5 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_positions |
|
6 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.number_of_lattice_vectors |
|
1 |
1 |
0 |
|
0.00% |
| ase / atoms.py |
_LimitedAtoms.constraints |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.constraints |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.constraints |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_constraint |
|
7 |
1 |
0 |
|
85.71% |
| ase / atoms.py |
_LimitedAtoms.get_number_of_degrees_of_freedom |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_cell |
|
9 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_celldisp |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_celldisp |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_cell |
|
4 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_cell_lengths_and_angles |
|
1 |
1 |
0 |
|
0.00% |
| ase / atoms.py |
_LimitedAtoms.get_reciprocal_cell |
|
1 |
1 |
0 |
|
0.00% |
| ase / atoms.py |
_LimitedAtoms.pbc |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.pbc |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_pbc |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_pbc |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.new_array |
|
16 |
1 |
0 |
|
93.75% |
| ase / atoms.py |
_LimitedAtoms.get_array |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_array |
|
10 |
1 |
0 |
|
90.00% |
| ase / atoms.py |
_LimitedAtoms.has |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_chemical_formula |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_tags |
|
3 |
1 |
0 |
|
66.67% |
| ase / atoms.py |
_LimitedAtoms.get_tags |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_momenta |
|
6 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_momenta |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_velocities |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_velocities |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_masses |
|
13 |
2 |
0 |
|
84.62% |
| ase / atoms.py |
_LimitedAtoms.get_masses |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_initial_magnetic_moments |
|
4 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_initial_magnetic_moments |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_initial_charges |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_initial_charges |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_kinetic_energy |
|
4 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_kinetic_stress |
|
12 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.copy |
|
6 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.todict |
|
10 |
2 |
0 |
|
80.00% |
| ase / atoms.py |
_LimitedAtoms.fromdict |
|
14 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_number_of_atoms |
|
1 |
1 |
0 |
|
0.00% |
| ase / atoms.py |
_LimitedAtoms.get_global_number_of_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms._get_tokens_for_repr |
|
25 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__repr__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__add__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.extend |
|
22 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__iadd__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.append |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__iter__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__getitem__ |
|
0 |
0 |
1 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__getitem__ |
|
0 |
0 |
1 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__getitem__ |
|
27 |
1 |
0 |
|
96.30% |
| ase / atoms.py |
_LimitedAtoms.__delitem__ |
|
21 |
2 |
0 |
|
90.48% |
| ase / atoms.py |
_LimitedAtoms.pop |
|
4 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__imul__ |
|
21 |
1 |
0 |
|
95.24% |
| ase / atoms.py |
_LimitedAtoms.repeat |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__mul__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.translate |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.center |
|
44 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_center_of_mass |
|
9 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_center_of_mass |
|
5 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_moments_of_inertia |
|
19 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_angular_momentum |
|
4 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.rotate |
|
36 |
6 |
0 |
|
83.33% |
| ase / atoms.py |
_LimitedAtoms._centering_as_array |
|
10 |
4 |
0 |
|
60.00% |
| ase / atoms.py |
_LimitedAtoms.euler_rotate |
|
4 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_dihedral |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_dihedrals |
|
16 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms._masked_rotate |
|
12 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_dihedral |
|
11 |
3 |
0 |
|
72.73% |
| ase / atoms.py |
_LimitedAtoms.rotate_dihedral |
|
2 |
2 |
0 |
|
0.00% |
| ase / atoms.py |
_LimitedAtoms.get_angle |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_angles |
|
14 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_angle |
|
18 |
1 |
0 |
|
94.44% |
| ase / atoms.py |
_LimitedAtoms.rattle |
|
8 |
1 |
0 |
|
87.50% |
| ase / atoms.py |
_LimitedAtoms.get_distance |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_distances |
|
15 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_all_distances |
|
11 |
1 |
0 |
|
90.91% |
| ase / atoms.py |
_LimitedAtoms.set_distance |
|
24 |
3 |
0 |
|
87.50% |
| ase / atoms.py |
_LimitedAtoms.get_scaled_positions |
|
7 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.set_scaled_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.wrap |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.get_temperature |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__eq__ |
|
5 |
1 |
0 |
|
80.00% |
| ase / atoms.py |
_LimitedAtoms.__ne__ |
|
4 |
1 |
0 |
|
75.00% |
| ase / atoms.py |
_LimitedAtoms.get_volume |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.cell |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.write |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.iterimages |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.__ase_optimizable__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
_LimitedAtoms.edit |
|
5 |
5 |
0 |
|
0.00% |
| ase / atoms.py |
Atoms.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.set_calculator |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.get_calculator |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.calc |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.calc |
|
3 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.calc |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.get_magnetic_moments |
|
3 |
1 |
0 |
|
66.67% |
| ase / atoms.py |
Atoms.get_magnetic_moment |
|
3 |
1 |
0 |
|
66.67% |
| ase / atoms.py |
Atoms.get_charges |
|
7 |
3 |
0 |
|
57.14% |
| ase / atoms.py |
Atoms.get_potential_energy |
|
10 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.get_properties |
|
3 |
1 |
0 |
|
66.67% |
| ase / atoms.py |
Atoms.get_potential_energies |
|
3 |
1 |
0 |
|
66.67% |
| ase / atoms.py |
Atoms.get_total_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.get_forces |
|
10 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
Atoms.get_stress |
|
16 |
2 |
0 |
|
87.50% |
| ase / atoms.py |
Atoms.get_stresses |
|
12 |
3 |
0 |
|
75.00% |
| ase / atoms.py |
Atoms.get_kinetic_stresses |
|
14 |
3 |
0 |
|
78.57% |
| ase / atoms.py |
Atoms.get_dipole_moment |
|
3 |
1 |
0 |
|
66.67% |
| ase / atoms.py |
Atoms._get_tokens_for_repr |
|
4 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
string2vector |
|
7 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
default |
|
14 |
0 |
0 |
|
100.00% |
| ase / atoms.py |
(no function) |
|
165 |
0 |
4 |
|
100.00% |
| ase / build / __init__.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / build / attach.py |
random_unit_vector |
|
4 |
0 |
0 |
|
100.00% |
| ase / build / attach.py |
nearest |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / attach.py |
attach |
|
18 |
1 |
0 |
|
94.44% |
| ase / build / attach.py |
attach_randomly |
|
3 |
0 |
0 |
|
100.00% |
| ase / build / attach.py |
attach_randomly_and_broadcast |
|
5 |
5 |
0 |
|
0.00% |
| ase / build / attach.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / build / bulk.py |
incompatible_cell |
|
1 |
1 |
0 |
|
0.00% |
| ase / build / bulk.py |
bulk |
|
77 |
9 |
0 |
|
88.31% |
| ase / build / bulk.py |
_build_rhl |
|
8 |
0 |
0 |
|
100.00% |
| ase / build / bulk.py |
_orthorhombic_bulk |
|
33 |
8 |
0 |
|
75.76% |
| ase / build / bulk.py |
_cubic_bulk |
|
29 |
1 |
0 |
|
96.55% |
| ase / build / bulk.py |
_primitive_bulk |
|
44 |
1 |
0 |
|
97.73% |
| ase / build / bulk.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / build / connected.py |
connected_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / connected.py |
connected_indices |
|
17 |
0 |
0 |
|
100.00% |
| ase / build / connected.py |
separate |
|
9 |
0 |
0 |
|
100.00% |
| ase / build / connected.py |
split_bond |
|
11 |
0 |
0 |
|
100.00% |
| ase / build / connected.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / build / general_surface.py |
surface |
|
29 |
8 |
0 |
|
72.41% |
| ase / build / general_surface.py |
build |
|
18 |
0 |
0 |
|
100.00% |
| ase / build / general_surface.py |
ext_gcd |
|
6 |
2 |
0 |
|
66.67% |
| ase / build / general_surface.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / build / molecule.py |
molecule |
|
9 |
0 |
0 |
|
100.00% |
| ase / build / molecule.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / build / niggli.py |
cellvector_products |
|
9 |
0 |
0 |
|
100.00% |
| ase / build / niggli.py |
_pad_nonpbc |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / niggli.py |
niggli_reduce_cell |
|
18 |
0 |
0 |
|
100.00% |
| ase / build / niggli.py |
lmn_to_ijk |
|
16 |
1 |
0 |
|
93.75% |
| ase / build / niggli.py |
_niggli_reduce |
|
78 |
1 |
0 |
|
98.72% |
| ase / build / niggli.py |
_niggli_reduce.lt |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / niggli.py |
_niggli_reduce.gt |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / niggli.py |
_niggli_reduce.eq |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / niggli.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / build / ribbon.py |
graphene_nanoribbon |
|
76 |
29 |
0 |
|
61.84% |
| ase / build / ribbon.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
hcp0001_root |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
fcc111_root |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
bcc111_root |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
point_in_cell_2d |
|
8 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
point_in_cell_2d.tri_area |
|
4 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
_root_cell_normalization |
|
3 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
_root_surface_analysis |
|
10 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
root_surface_analysis |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
root_surface |
|
20 |
0 |
0 |
|
100.00% |
| ase / build / root.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / build / rotate.py |
rotation_matrix_from_points |
|
11 |
0 |
0 |
|
100.00% |
| ase / build / rotate.py |
quaternion_to_matrix |
|
3 |
0 |
0 |
|
100.00% |
| ase / build / rotate.py |
minimize_rotation_and_translation |
|
13 |
0 |
0 |
|
100.00% |
| ase / build / rotate.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / supercells.py |
get_deviation_from_optimal_cell_shape |
|
1 |
1 |
0 |
|
0.00% |
| ase / build / supercells.py |
eval_shape_deviation |
|
15 |
1 |
0 |
|
93.33% |
| ase / build / supercells.py |
eval_length_deviation |
|
12 |
1 |
0 |
|
91.67% |
| ase / build / supercells.py |
_guess_initial_transformation |
|
21 |
8 |
0 |
|
61.90% |
| ase / build / supercells.py |
_build_matrix_operations |
|
9 |
1 |
0 |
|
88.89% |
| ase / build / supercells.py |
_screen_supercell_size |
|
7 |
2 |
0 |
|
71.43% |
| ase / build / supercells.py |
_optimal_transformation |
|
8 |
1 |
0 |
|
87.50% |
| ase / build / supercells.py |
find_optimal_cell_shape |
|
19 |
9 |
0 |
|
52.63% |
| ase / build / supercells.py |
make_supercell |
|
28 |
3 |
0 |
|
89.29% |
| ase / build / supercells.py |
lattice_points_in_supercell |
|
13 |
0 |
0 |
|
100.00% |
| ase / build / supercells.py |
clean_matrix |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / supercells.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / build / surface.py |
fcc100 |
|
3 |
1 |
0 |
|
66.67% |
| ase / build / surface.py |
fcc110 |
|
3 |
1 |
0 |
|
66.67% |
| ase / build / surface.py |
bcc100 |
|
3 |
1 |
0 |
|
66.67% |
| ase / build / surface.py |
bcc110 |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / surface.py |
bcc111 |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / surface.py |
fcc111 |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / surface.py |
hcp0001 |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / surface.py |
hcp10m10 |
|
3 |
1 |
0 |
|
66.67% |
| ase / build / surface.py |
diamond100 |
|
3 |
1 |
0 |
|
66.67% |
| ase / build / surface.py |
diamond111 |
|
3 |
1 |
0 |
|
66.67% |
| ase / build / surface.py |
add_adsorbate |
|
30 |
4 |
0 |
|
86.67% |
| ase / build / surface.py |
add_vacuum |
|
7 |
7 |
0 |
|
0.00% |
| ase / build / surface.py |
create_tags |
|
1 |
0 |
0 |
|
100.00% |
| ase / build / surface.py |
_surface |
|
108 |
13 |
0 |
|
87.96% |
| ase / build / surface.py |
fcc211 |
|
24 |
7 |
0 |
|
70.83% |
| ase / build / surface.py |
mx2 |
|
12 |
1 |
0 |
|
91.67% |
| ase / build / surface.py |
graphene |
|
8 |
0 |
0 |
|
100.00% |
| ase / build / surface.py |
_all_surface_functions |
|
2 |
0 |
0 |
|
100.00% |
| ase / build / surface.py |
(no function) |
|
25 |
0 |
0 |
|
100.00% |
| ase / build / surfaces_with_termination.py |
surfaces_with_termination |
|
34 |
1 |
0 |
|
97.06% |
| ase / build / surfaces_with_termination.py |
translate_lattice |
|
39 |
0 |
0 |
|
100.00% |
| ase / build / surfaces_with_termination.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / build / tools.py |
cut |
|
60 |
6 |
0 |
|
90.00% |
| ase / build / tools.py |
stack |
|
51 |
7 |
1 |
|
86.27% |
| ase / build / tools.py |
stack.mindist |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / tools.py |
stack.func |
|
6 |
0 |
0 |
|
100.00% |
| ase / build / tools.py |
rotation_matrix |
|
15 |
15 |
0 |
|
0.00% |
| ase / build / tools.py |
rotate |
|
6 |
6 |
0 |
|
0.00% |
| ase / build / tools.py |
minimize_tilt_ij |
|
16 |
16 |
0 |
|
0.00% |
| ase / build / tools.py |
minimize_tilt_ij.volume |
|
1 |
1 |
0 |
|
0.00% |
| ase / build / tools.py |
minimize_tilt |
|
5 |
5 |
0 |
|
0.00% |
| ase / build / tools.py |
update_cell_and_positions |
|
5 |
0 |
0 |
|
100.00% |
| ase / build / tools.py |
niggli_reduce |
|
18 |
0 |
0 |
|
100.00% |
| ase / build / tools.py |
reduce_lattice |
|
4 |
0 |
0 |
|
100.00% |
| ase / build / tools.py |
sort |
|
6 |
1 |
0 |
|
83.33% |
| ase / build / tools.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / build / tube.py |
nanotube |
|
115 |
29 |
0 |
|
74.78% |
| ase / build / tube.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / __init__.py |
(no function) |
|
0 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_property |
|
0 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_potential_energy |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_potential_energies |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_forces |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_stress |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_stresses |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_dipole_moment |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_charges |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_magnetic_moment |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetPropertiesMixin.get_magnetic_moments |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin._outputmixin_get_results |
|
0 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin._get |
|
6 |
2 |
0 |
|
66.67% |
| ase / calculators / abc.py |
GetOutputsMixin.get_fermi_level |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin.get_ibz_k_points |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin.get_k_point_weights |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin.get_eigenvalues |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin._eigshape |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin.get_occupation_numbers |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin.get_number_of_bands |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin.get_number_of_spins |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
GetOutputsMixin.get_spin_polarized |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
(no function) |
|
27 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitProfile.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitProfile.version |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitProfile.get_calculator_command |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitProfile.socketio_argv_unix |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / abinit.py |
AbinitTemplate.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitTemplate.execute |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitTemplate.write_input |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitTemplate.read_results |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitTemplate.load_profile |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
AbinitTemplate.socketio_argv |
|
4 |
1 |
0 |
|
75.00% |
| ase / calculators / abinit.py |
AbinitTemplate.socketio_parameters |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
Abinit.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / abinit.py |
(no function) |
|
21 |
0 |
0 |
|
100.00% |
| ase / calculators / acemolecule.py |
ACE.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / acemolecule.py |
ACE.set |
|
21 |
10 |
0 |
|
52.38% |
| ase / calculators / acemolecule.py |
ACE.read |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / acemolecule.py |
ACE.write_input |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / acemolecule.py |
ACE.prepare_input |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / acemolecule.py |
ACE.read_results |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / acemolecule.py |
ACE.write_acemolecule_section |
|
10 |
2 |
0 |
|
80.00% |
| ase / calculators / acemolecule.py |
ACE.write_acemolecule_input |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / acemolecule.py |
update_parameter |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / acemolecule.py |
(no function) |
|
23 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
combine_lj_lorenz_berthelot |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
ACN.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
ACN.calculate |
|
60 |
4 |
0 |
|
93.33% |
| ase / calculators / acn.py |
ACN.redistribute_forces |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
ACN.get_molcoms |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / acn.py |
ACN.cutoff |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
ACN.embed |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
ACN.check_state |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
ACN.add_virtual_sites |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
ACN.get_virtual_charges |
|
11 |
2 |
0 |
|
81.82% |
| ase / calculators / acn.py |
PointChargePotential.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
PointChargePotential.set_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
PointChargePotential.calculate |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
PointChargePotential.get_forces |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / acn.py |
(no function) |
|
39 |
0 |
0 |
|
100.00% |
| ase / calculators / aims.py |
get_aims_version |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / aims.py |
AimsProfile.__init__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsProfile.get_calculator_command |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsProfile.version |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsTemplate.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / aims.py |
AimsTemplate.update_parameters |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsTemplate.write_input |
|
23 |
23 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsTemplate.execute |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsTemplate.read_results |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsTemplate.load_profile |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / aims.py |
AimsTemplate.socketio_argv |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsTemplate.socketio_parameters |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / aims.py |
Aims.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsCube.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / aims.py |
AimsCube.ncubes |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / aims.py |
AimsCube.move_to_base_name |
|
18 |
18 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsCube.add_plot |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / aims.py |
AimsCube.write |
|
13 |
2 |
0 |
|
84.62% |
| ase / calculators / aims.py |
(no function) |
|
29 |
0 |
0 |
|
100.00% |
| ase / calculators / amber.py |
Amber.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / amber.py |
Amber._legacy_default_command |
|
4 |
1 |
0 |
|
75.00% |
| ase / calculators / amber.py |
Amber.write_input |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / amber.py |
Amber.read_results |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / amber.py |
Amber.write_coordinates |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / amber.py |
Amber.read_coordinates |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / amber.py |
Amber.read_energy |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / amber.py |
Amber.read_forces |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / amber.py |
Amber.set_charges |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / amber.py |
Amber.get_virtual_charges |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / amber.py |
Amber.add_virtual_sites |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / amber.py |
Amber.redistribute_forces |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / amber.py |
map |
|
15 |
15 |
0 |
|
0.00% |
| ase / calculators / amber.py |
SANDER.__init__ |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / amber.py |
SANDER.calculate |
|
28 |
28 |
0 |
|
0.00% |
| ase / calculators / amber.py |
(no function) |
|
32 |
1 |
0 |
|
96.88% |
| ase / calculators / bond_polarizability.py |
LippincottStuttman.__call__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / bond_polarizability.py |
Linearized.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / bond_polarizability.py |
Linearized.__call__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / bond_polarizability.py |
BondPolarizability.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / bond_polarizability.py |
BondPolarizability.__call__ |
|
19 |
0 |
0 |
|
100.00% |
| ase / calculators / bond_polarizability.py |
(no function) |
|
16 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
compare_atoms |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
register_calculator_class |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / calculator.py |
get_calculator_class |
|
22 |
7 |
0 |
|
68.18% |
| ase / calculators / calculator.py |
equal |
|
23 |
6 |
0 |
|
73.91% |
| ase / calculators / calculator.py |
kptdensity2monkhorstpack |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
kpts2mp |
|
5 |
2 |
0 |
|
60.00% |
| ase / calculators / calculator.py |
kpts2sizeandoffsets |
|
23 |
2 |
0 |
|
91.30% |
| ase / calculators / calculator.py |
KPoints.__init__ |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / calculator.py |
KPoints.todict |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / calculator.py |
kpts2kpts |
|
16 |
2 |
0 |
|
87.50% |
| ase / calculators / calculator.py |
kpts2ndarray |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Parameters.__getattr__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Parameters.__setattr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Parameters.read |
|
16 |
16 |
0 |
|
0.00% |
| ase / calculators / calculator.py |
Parameters.tostring |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Parameters.write |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
BaseCalculator.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
BaseCalculator.calculate_properties |
|
9 |
2 |
0 |
|
77.78% |
| ase / calculators / calculator.py |
BaseCalculator.calculate |
|
0 |
0 |
1 |
|
100.00% |
| ase / calculators / calculator.py |
BaseCalculator.check_state |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / calculator.py |
BaseCalculator.get_property |
|
21 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
BaseCalculator.calculation_required |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
BaseCalculator.export_properties |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
BaseCalculator._get_name |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
BaseCalculator.name |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
BaseCalculator.todict |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / calculator.py |
Calculator.__init__ |
|
35 |
9 |
0 |
|
74.29% |
| ase / calculators / calculator.py |
Calculator.directory |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.directory |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.label |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.label |
|
14 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.set_label |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.get_default_parameters |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.todict |
|
11 |
1 |
0 |
|
90.91% |
| ase / calculators / calculator.py |
Calculator.reset |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.read |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.get_atoms |
|
5 |
1 |
0 |
|
80.00% |
| ase / calculators / calculator.py |
Calculator.read_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.set |
|
14 |
4 |
0 |
|
71.43% |
| ase / calculators / calculator.py |
Calculator.check_state |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.calculate |
|
8 |
3 |
0 |
|
62.50% |
| ase / calculators / calculator.py |
Calculator.calculate_numerical_forces |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / calculator.py |
Calculator.calculate_numerical_stress |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / calculator.py |
Calculator._deprecated_get_spin_polarized |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
Calculator.band_structure |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
OldShellProfile.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
OldShellProfile.execute |
|
15 |
8 |
0 |
|
46.67% |
| ase / calculators / calculator.py |
FileIORules.load_config |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
_validate_command |
|
4 |
2 |
0 |
|
50.00% |
| ase / calculators / calculator.py |
StandardProfile.__post_init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
StandardProfile.execute |
|
6 |
4 |
0 |
|
33.33% |
| ase / calculators / calculator.py |
StandardProfile.execute_nonblocking |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
StandardProfile._split_command |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
StandardProfile._call |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
StandardProfile._call._maybe_open |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
FileIOCalculator.ruleset |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
FileIOCalculator.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
FileIOCalculator.command |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
FileIOCalculator.command |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
FileIOCalculator.load_argv_profile |
|
12 |
3 |
0 |
|
75.00% |
| ase / calculators / calculator.py |
FileIOCalculator._initialize_profile |
|
10 |
1 |
0 |
|
90.00% |
| ase / calculators / calculator.py |
FileIOCalculator.calculate |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
FileIOCalculator.execute |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
FileIOCalculator.write_input |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / calculator.py |
FileIOCalculator.read_results |
|
0 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
(no function) |
|
140 |
0 |
3 |
|
100.00% |
| ase / calculators / castep.py |
_self_getter |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
_self_getter.decor_getf |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.__init__ |
|
76 |
17 |
0 |
|
77.63% |
| ase / calculators / castep.py |
Castep.set_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
Castep.get_atoms |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep._get_name |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.band_structure |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.set_bandpath |
|
7 |
2 |
0 |
|
71.43% |
| ase / calculators / castep.py |
Castep.set_bandpath.clear_bs_keywords |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
Castep.set_kpts |
|
35 |
7 |
0 |
|
80.00% |
| ase / calculators / castep.py |
Castep.set_kpts.clear_mp_keywords |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
Castep.todict |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.check_state |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
Castep.read |
|
28 |
28 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_hirsh_volrat |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_spins |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_mulliken_charges |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_hirshfeld_charges |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_total_time |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_peak_memory |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.set_label |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
Castep.set_pspot |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.find_pspots |
|
29 |
11 |
0 |
|
62.07% |
| ase / calculators / castep.py |
Castep.get_total_energy |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_total_energy_corrected |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_free_energy |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_0K_energy |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_pressure |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_unit_cell |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_kpoints |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.get_number_cell_constraints |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.update |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.calculation_required |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.calculate |
|
13 |
10 |
0 |
|
23.08% |
| ase / calculators / castep.py |
Castep.push_oldstate |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
Castep.initialize |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.prepare_input_files |
|
35 |
8 |
0 |
|
77.14% |
| ase / calculators / castep.py |
Castep._build_castep_seed |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / castep.py |
Castep._abs_path |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
Castep.run |
|
12 |
10 |
0 |
|
16.67% |
| ase / calculators / castep.py |
Castep.__repr__ |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.__getattr__ |
|
7 |
5 |
0 |
|
28.57% |
| ase / calculators / castep.py |
Castep.__setattr__ |
|
48 |
31 |
0 |
|
35.42% |
| ase / calculators / castep.py |
Castep.merge_param |
|
23 |
23 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep.dryrun_ok |
|
29 |
29 |
0 |
|
0.00% |
| ase / calculators / castep.py |
Castep._fetch_pspots |
|
31 |
8 |
0 |
|
74.19% |
| ase / calculators / castep.py |
_get_indices_to_sort_back |
|
11 |
2 |
0 |
|
81.82% |
| ase / calculators / castep.py |
get_castep_version |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
_get_castep_version |
|
30 |
14 |
0 |
|
53.33% |
| ase / calculators / castep.py |
create_castep_keywords |
|
62 |
58 |
0 |
|
6.45% |
| ase / calculators / castep.py |
make_cell_dict |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
make_cell_dict.CastepCellDict.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
make_param_dict |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
make_param_dict.CastepParamDict.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
get_castep_pp_path |
|
7 |
2 |
0 |
|
71.43% |
| ase / calculators / castep.py |
get_castep_command |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / castep.py |
shell_stdouterr |
|
2 |
1 |
0 |
|
50.00% |
| ase / calculators / castep.py |
import_castep_keywords |
|
15 |
8 |
0 |
|
46.67% |
| ase / calculators / castep.py |
(no function) |
|
96 |
0 |
19 |
|
100.00% |
| ase / calculators / checkpoint.py |
DevNull.write |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
Checkpoint.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
Checkpoint.__call__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
Checkpoint.__call__.decorated_func |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
Checkpoint._increase_checkpoint_id |
|
5 |
1 |
0 |
|
80.00% |
| ase / calculators / checkpoint.py |
Checkpoint._decrease_checkpoint_id |
|
6 |
2 |
0 |
|
66.67% |
| ase / calculators / checkpoint.py |
Checkpoint._mangled_checkpoint_id |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
Checkpoint.load |
|
23 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
Checkpoint._flush |
|
25 |
7 |
0 |
|
72.00% |
| ase / calculators / checkpoint.py |
Checkpoint.flush |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / checkpoint.py |
Checkpoint.save |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
atoms_almost_equal |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
CheckpointCalculator.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / checkpoint.py |
CheckpointCalculator.calculate |
|
28 |
8 |
0 |
|
71.43% |
| ase / calculators / checkpoint.py |
(no function) |
|
28 |
0 |
0 |
|
100.00% |
| ase / calculators / combine_mm.py |
CombineMM.__init__ |
|
15 |
0 |
0 |
|
100.00% |
| ase / calculators / combine_mm.py |
CombineMM.initialize |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / combine_mm.py |
CombineMM.calculate |
|
29 |
0 |
0 |
|
100.00% |
| ase / calculators / combine_mm.py |
CombineMM.get_virtual_charges |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / combine_mm.py |
CombineMM.add_virtual_sites |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / combine_mm.py |
CombineMM.make_virtual_mask |
|
16 |
0 |
0 |
|
100.00% |
| ase / calculators / combine_mm.py |
CombineMM.coulomb |
|
54 |
3 |
0 |
|
94.44% |
| ase / calculators / combine_mm.py |
CombineMM.lennard_jones |
|
43 |
2 |
0 |
|
95.35% |
| ase / calculators / combine_mm.py |
CombineMM.redistribute_forces |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / combine_mm.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / calculators / counterions.py |
AtomicCounterIon.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / counterions.py |
AtomicCounterIon.add_virtual_sites |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / counterions.py |
AtomicCounterIon.get_virtual_charges |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / counterions.py |
AtomicCounterIon.redistribute_forces |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / counterions.py |
AtomicCounterIon.calculate |
|
39 |
0 |
0 |
|
100.00% |
| ase / calculators / counterions.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / cp2k.py |
CP2K.__init__ |
|
16 |
2 |
0 |
|
87.50% |
| ase / calculators / cp2k.py |
CP2K.__del__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / cp2k.py |
CP2K.__exit__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / cp2k.py |
CP2K.close |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / cp2k.py |
CP2K.set |
|
7 |
1 |
0 |
|
85.71% |
| ase / calculators / cp2k.py |
CP2K.write |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / cp2k.py |
CP2K.read |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / cp2k.py |
CP2K.calculate |
|
66 |
14 |
0 |
|
78.79% |
| ase / calculators / cp2k.py |
CP2K._create_force_env |
|
13 |
2 |
0 |
|
84.62% |
| ase / calculators / cp2k.py |
CP2K._write_file |
|
16 |
5 |
0 |
|
68.75% |
| ase / calculators / cp2k.py |
CP2K._release_force_env |
|
7 |
6 |
0 |
|
14.29% |
| ase / calculators / cp2k.py |
CP2K._generate_input |
|
79 |
13 |
0 |
|
83.54% |
| ase / calculators / cp2k.py |
Cp2kShell.__init__ |
|
18 |
2 |
0 |
|
88.89% |
| ase / calculators / cp2k.py |
Cp2kShell.__del__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / cp2k.py |
Cp2kShell.close |
|
12 |
3 |
0 |
|
75.00% |
| ase / calculators / cp2k.py |
Cp2kShell.send |
|
8 |
2 |
0 |
|
75.00% |
| ase / calculators / cp2k.py |
Cp2kShell.recv |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / cp2k.py |
Cp2kShell.expect |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / cp2k.py |
InputSection.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / cp2k.py |
InputSection.write |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / cp2k.py |
InputSection.add_keyword |
|
21 |
5 |
0 |
|
76.19% |
| ase / calculators / cp2k.py |
InputSection.get_subsection |
|
11 |
1 |
0 |
|
90.91% |
| ase / calculators / cp2k.py |
parse_input |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / cp2k.py |
(no function) |
|
39 |
0 |
0 |
|
100.00% |
| ase / calculators / crystal.py |
CRYSTAL.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / crystal.py |
CRYSTAL.write_crystal_in |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / crystal.py |
CRYSTAL._write_crystal_in |
|
89 |
89 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
CRYSTAL.write_input |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / crystal.py |
CRYSTAL.read_results |
|
78 |
78 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
CRYSTAL.embed |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
PointChargePotential.__init__ |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
PointChargePotential.set_positions |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
PointChargePotential.set_charges |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
PointChargePotential.write_mmcharges |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
PointChargePotential.get_forces |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
PointChargePotential.read_forces_on_pointcharges |
|
19 |
19 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
PointChargePotential.read_pc_corrections |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
PointChargePotential.manual_pc_correct |
|
15 |
15 |
0 |
|
0.00% |
| ase / calculators / crystal.py |
(no function) |
|
22 |
0 |
1 |
|
100.00% |
| ase / calculators / demon / __init__.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / demon / demon.py |
Parameters_deMon.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / demon / demon.py |
Demon.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / demon / demon.py |
Demon.__getitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.set |
|
13 |
4 |
0 |
|
69.23% |
| ase / calculators / demon / demon.py |
Demon.link_file |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.calculate |
|
35 |
21 |
0 |
|
40.00% |
| ase / calculators / demon / demon.py |
Demon.set_label |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.write_input |
|
50 |
10 |
0 |
|
80.00% |
| ase / calculators / demon / demon.py |
Demon.read |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon._write_input_arguments |
|
5 |
2 |
0 |
|
60.00% |
| ase / calculators / demon / demon.py |
Demon._write_argument |
|
17 |
12 |
0 |
|
29.41% |
| ase / calculators / demon / demon.py |
Demon._write_atomic_coordinates |
|
20 |
1 |
0 |
|
95.00% |
| ase / calculators / demon / demon.py |
Demon._write_basis |
|
23 |
10 |
0 |
|
56.52% |
| ase / calculators / demon / demon.py |
Demon.read_results |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.read_energy |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.read_forces |
|
17 |
17 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.read_eigenvalues |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.read_eigenvalues_one_spin |
|
29 |
29 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.read_dipole |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.read_xray |
|
14 |
14 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
Demon.deMon_inp_to_atoms |
|
42 |
42 |
0 |
|
0.00% |
| ase / calculators / demon / demon.py |
(no function) |
|
35 |
0 |
0 |
|
100.00% |
| ase / calculators / demon / demon_io.py |
parse_xray |
|
18 |
18 |
0 |
|
0.00% |
| ase / calculators / demon / demon_io.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / demonnano.py |
DemonNanoParameters.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / demonnano.py |
DemonNano.__init__ |
|
9 |
3 |
0 |
|
66.67% |
| ase / calculators / demonnano.py |
DemonNano.__getitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / demonnano.py |
DemonNano.write_input |
|
24 |
3 |
0 |
|
87.50% |
| ase / calculators / demonnano.py |
DemonNano.read |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / demonnano.py |
DemonNano._write_input_arguments |
|
5 |
2 |
0 |
|
60.00% |
| ase / calculators / demonnano.py |
DemonNano._write_argument |
|
21 |
15 |
0 |
|
28.57% |
| ase / calculators / demonnano.py |
DemonNano._write_atomic_coordinates |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / demonnano.py |
DemonNano.read_results |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / demonnano.py |
DemonNano.read_energy |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / demonnano.py |
DemonNano.read_forces |
|
19 |
19 |
0 |
|
0.00% |
| ase / calculators / demonnano.py |
DemonNano.deMon_inp_to_atoms |
|
22 |
22 |
0 |
|
0.00% |
| ase / calculators / demonnano.py |
(no function) |
|
23 |
0 |
0 |
|
100.00% |
| ase / calculators / dftb.py |
Dftb.__init__ |
|
73 |
18 |
0 |
|
75.34% |
| ase / calculators / dftb.py |
Dftb.write_dftb_in |
|
55 |
15 |
0 |
|
72.73% |
| ase / calculators / dftb.py |
Dftb.check_state |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / dftb.py |
Dftb.write_input |
|
12 |
1 |
0 |
|
91.67% |
| ase / calculators / dftb.py |
Dftb.read_results |
|
34 |
0 |
0 |
|
100.00% |
| ase / calculators / dftb.py |
Dftb.read_forces |
|
15 |
0 |
0 |
|
100.00% |
| ase / calculators / dftb.py |
Dftb.read_charges_energy_dipole |
|
21 |
1 |
0 |
|
95.24% |
| ase / calculators / dftb.py |
Dftb.get_charges |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
Dftb.read_eigenvalues |
|
18 |
1 |
0 |
|
94.44% |
| ase / calculators / dftb.py |
Dftb.read_fermi_levels |
|
14 |
1 |
0 |
|
92.86% |
| ase / calculators / dftb.py |
Dftb.get_ibz_k_points |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
Dftb.get_number_of_spins |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
Dftb.get_eigenvalues |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
Dftb.get_fermi_levels |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
Dftb.get_fermi_level |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
Dftb.embed |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
PointChargePotential.__init__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
PointChargePotential.set_positions |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
PointChargePotential.set_charges |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
PointChargePotential.write_mmcharges |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
PointChargePotential.get_forces |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
PointChargePotential.read_forces_on_pointcharges |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / dftb.py |
read_max_angular_momentum |
|
14 |
3 |
0 |
|
78.57% |
| ase / calculators / dftb.py |
(no function) |
|
32 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
dftd3_defaults |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3.__init__ |
|
16 |
4 |
0 |
|
75.00% |
| ase / calculators / dftd3.py |
DFTD3.todict |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dftd3.py |
DFTD3.calculate |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3._get_properties |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
PureDFTD3.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
PureDFTD3.set |
|
39 |
12 |
0 |
|
69.23% |
| ase / calculators / dftd3.py |
PureDFTD3.calculate |
|
15 |
2 |
0 |
|
86.67% |
| ase / calculators / dftd3.py |
PureDFTD3.write_input |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
PureDFTD3._actually_write_input |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
PureDFTD3._outname |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
PureDFTD3._read_and_broadcast_results |
|
7 |
1 |
0 |
|
85.71% |
| ase / calculators / dftd3.py |
PureDFTD3.read_results |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Inputs.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Inputs.pbc |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Inputs.inputformat |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Inputs.get_argv |
|
17 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Output.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Output.read |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Output.read_forces |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Output.read_stress |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Output.read_cellgradient |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Output.read_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Output.parse_energy |
|
13 |
2 |
0 |
|
84.62% |
| ase / calculators / dftd3.py |
DFTD3Output.parse_forces |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
DFTD3Output.parse_cellgradient |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / dftd3.py |
_get_damppars |
|
26 |
13 |
0 |
|
50.00% |
| ase / calculators / dftd3.py |
(no function) |
|
50 |
0 |
0 |
|
100.00% |
| ase / calculators / dmol.py |
DMol3.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / dmol.py |
DMol3.write_input |
|
13 |
3 |
0 |
|
76.92% |
| ase / calculators / dmol.py |
DMol3.write_input_file |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / dmol.py |
DMol3._write_input_file |
|
9 |
4 |
0 |
|
55.56% |
| ase / calculators / dmol.py |
DMol3.read |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_results |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.finished_successfully |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.find_dmol_transformation |
|
18 |
18 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_atoms_from_outmol |
|
24 |
24 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_energy |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_forces |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_eigenvalues |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_occupations |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_k_point_weights |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_bz_k_points |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_ibz_k_points |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_spin_polarized |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_fermi_level |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_energy_contributions |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.get_xc_functional |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_eigenvalues |
|
38 |
38 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3._outmol_lines |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_kpts |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_spin_polarized |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_fermi |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.read_energy_contributions |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
DMol3.clean |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / dmol.py |
find_transformation |
|
31 |
16 |
0 |
|
48.39% |
| ase / calculators / dmol.py |
grd_to_file |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
read_grd |
|
23 |
23 |
0 |
|
0.00% |
| ase / calculators / dmol.py |
(no function) |
|
42 |
0 |
6 |
|
100.00% |
| ase / calculators / eam.py |
EAM.__init__ |
|
9 |
1 |
0 |
|
88.89% |
| ase / calculators / eam.py |
EAM.set_form |
|
10 |
1 |
0 |
|
90.00% |
| ase / calculators / eam.py |
EAM.read_potential |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / eam.py |
EAM._read_potential |
|
102 |
0 |
0 |
|
100.00% |
| ase / calculators / eam.py |
EAM._read_potential.lines_to_list |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / eam.py |
EAM.set_splines |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / eam.py |
EAM.set_fs_splines |
|
19 |
0 |
0 |
|
100.00% |
| ase / calculators / eam.py |
EAM.set_adp_splines |
|
15 |
0 |
0 |
|
100.00% |
| ase / calculators / eam.py |
EAM.read_adp_data |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / eam.py |
EAM.write_potential |
|
2 |
0 |
0 |
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100.00% |
| ase / calculators / eam.py |
EAM._write_potential |
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26 |
8 |
0 |
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69.23% |
| ase / calculators / eam.py |
EAM.update |
|
10 |
1 |
0 |
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90.00% |
| ase / calculators / eam.py |
EAM.calculate |
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12 |
1 |
0 |
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91.67% |
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EAM.calculate_energy |
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46 |
0 |
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EAM.calculate_forces |
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31 |
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| ase / calculators / eam.py |
EAM.angular_forces |
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13 |
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| ase / calculators / eam.py |
EAM.adp_dipole |
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2 |
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EAM.adp_quadrupole |
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7 |
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| ase / calculators / eam.py |
EAM.deriv |
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2 |
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0 |
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| ase / calculators / eam.py |
EAM.deriv.d_spline |
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1 |
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| ase / calculators / eam.py |
EAM.plot |
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27 |
27 |
0 |
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EAM.elem_subplot |
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6 |
6 |
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EAM.multielem_subplot |
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7 |
7 |
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| ase / calculators / eam.py |
(no function) |
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32 |
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| ase / calculators / elk.py |
ElkProfile.__init__ |
|
2 |
0 |
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100.00% |
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ElkProfile.get_calculator_command |
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1 |
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ElkProfile.version |
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3 |
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ElkTemplate.__init__ |
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ElkTemplate.write_input |
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7 |
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85.71% |
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ElkTemplate.execute |
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1 |
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100.00% |
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ElkTemplate.read_results |
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8 |
1 |
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87.50% |
| ase / calculators / elk.py |
ElkTemplate.load_profile |
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1 |
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| ase / calculators / elk.py |
ELK.__init__ |
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8 |
4 |
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50.00% |
| ase / calculators / elk.py |
(no function) |
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21 |
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| ase / calculators / emt.py |
EMT.__init__ |
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1 |
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| ase / calculators / emt.py |
EMT.initialize |
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29 |
1 |
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96.55% |
| ase / calculators / emt.py |
EMT._calc_cutoff |
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12 |
1 |
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91.67% |
| ase / calculators / emt.py |
EMT._calc_gammas |
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7 |
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| ase / calculators / emt.py |
EMT.calculate |
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44 |
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EMT._get_neighbors |
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8 |
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| ase / calculators / emt.py |
EMT._calc_theta |
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3 |
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EMT._calc_dsigma1 |
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8 |
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EMT._calc_dsigma2 |
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8 |
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EMT._calc_e_c_a2 |
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16 |
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EMT._calc_efs_a1 |
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12 |
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EMT._calc_fs_c_a2 |
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9 |
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| ase / calculators / emt.py |
(no function) |
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25 |
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| ase / calculators / espresso.py |
EspressoProfile.__init__ |
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2 |
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100.00% |
| ase / calculators / espresso.py |
EspressoProfile.parse_version |
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4 |
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EspressoProfile.version |
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2 |
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| ase / calculators / espresso.py |
EspressoProfile.get_calculator_command |
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| ase / calculators / espresso.py |
EspressoTemplate.__init__ |
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4 |
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| ase / calculators / espresso.py |
EspressoTemplate.write_input |
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EspressoTemplate.execute |
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EspressoTemplate.read_results |
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EspressoTemplate.load_profile |
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EspressoTemplate.socketio_parameters |
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1 |
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EspressoTemplate.socketio_argv |
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4 |
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75.00% |
| ase / calculators / espresso.py |
Espresso.__init__ |
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8 |
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87.50% |
| ase / calculators / espresso.py |
(no function) |
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24 |
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| ase / calculators / excitation_list.py |
Excitation.__init__ |
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6 |
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| ase / calculators / excitation_list.py |
Excitation.outstring |
|
9 |
1 |
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| ase / calculators / excitation_list.py |
Excitation.outstring.format_me |
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7 |
2 |
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71.43% |
| ase / calculators / excitation_list.py |
Excitation.fromstring |
|
13 |
2 |
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84.62% |
| ase / calculators / excitation_list.py |
Excitation.get_dipole_me |
|
6 |
2 |
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| ase / calculators / excitation_list.py |
Excitation.get_dipole_tensor |
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2 |
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| ase / calculators / excitation_list.py |
Excitation.get_oscillator_strength |
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| ase / calculators / excitation_list.py |
ExcitationList.__init__ |
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2 |
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| ase / calculators / excitation_list.py |
polarizability |
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13 |
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| ase / calculators / excitation_list.py |
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13 |
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| ase / calculators / exciting / __init__.py |
(no function) |
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ExcitingProfile.__init__ |
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2 |
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ExcitingProfile.version |
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ExcitingProfile.get_calculator_command |
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| ase / calculators / exciting / exciting.py |
ExcitingGroundStateTemplate.__init__ |
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ExcitingGroundStateTemplate._require_forces |
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ExcitingGroundStateTemplate.write_input |
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9 |
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ExcitingGroundStateTemplate.execute |
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ExcitingGroundStateTemplate.read_results |
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6 |
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ExcitingGroundStateTemplate.load_profile |
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| ase / calculators / exciting / exciting.py |
ExcitingGroundStateResults.__init__ |
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ExcitingGroundStateResults.total_energy |
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ExcitingGroundStateResults.band_gap |
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1 |
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ExcitingGroundStateResults.forces |
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1 |
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ExcitingGroundStateResults.stress |
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| ase / calculators / exciting / exciting.py |
ExcitingGroundStateCalculator.__init__ |
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5 |
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|
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| ase / calculators / exciting / exciting.py |
(no function) |
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32 |
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100.00% |
| ase / calculators / exciting / runner.py |
SubprocessRunResults.__init__ |
|
5 |
5 |
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| ase / calculators / exciting / runner.py |
SimpleBinaryRunner.__init__ |
|
11 |
3 |
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72.73% |
| ase / calculators / exciting / runner.py |
SimpleBinaryRunner.compose_execution_list |
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1 |
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0 |
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SimpleBinaryRunner.run |
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6 |
6 |
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| ase / calculators / exciting / runner.py |
(no function) |
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12 |
0 |
0 |
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| ase / calculators / fd.py |
FiniteDifferenceCalculator.__init__ |
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5 |
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| ase / calculators / fd.py |
FiniteDifferenceCalculator.calculate |
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13 |
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| ase / calculators / fd.py |
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10 |
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| ase / calculators / fd.py |
calculate_numerical_forces |
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7 |
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calculate_numerical_stress |
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23 |
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13 |
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0 |
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100.00% |
| ase / calculators / ff.py |
ForceField.__init__ |
|
21 |
7 |
0 |
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66.67% |
| ase / calculators / ff.py |
ForceField.calculate |
|
97 |
22 |
0 |
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77.32% |
| ase / calculators / ff.py |
ForceField.get_hessian |
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1 |
1 |
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| ase / calculators / ff.py |
get_limits |
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11 |
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100.00% |
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(no function) |
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10 |
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FLEUR |
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1 |
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1 |
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| ase / calculators / gamess_us.py |
GAMESSUS.__init__ |
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4 |
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GAMESSUS._get_name |
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GAMESSUS.calculate |
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GAMESSUS.write_input |
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GAMESSUS.read_results |
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13 |
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| ase / calculators / gaussian.py |
GaussianDynamics.__init__ |
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6 |
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GaussianDynamics.todict |
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GaussianDynamics.delete_keywords |
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GaussianDynamics.set_keywords |
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10 |
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| ase / calculators / gaussian.py |
GaussianDynamics.run |
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20 |
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Gaussian.__init__ |
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1 |
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100.00% |
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Gaussian.write_input |
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100.00% |
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Gaussian.read_results |
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3 |
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| ase / calculators / gaussian.py |
Gaussian.clean |
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5 |
5 |
0 |
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| ase / calculators / gaussian.py |
Gaussian.get_version |
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1 |
1 |
0 |
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0.00% |
| ase / calculators / gaussian.py |
(no function) |
|
32 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
BaseProfile.__init__ |
|
1 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
BaseProfile._split_command |
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1 |
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100.00% |
| ase / calculators / genericfileio.py |
BaseProfile.get_command |
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3 |
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| ase / calculators / genericfileio.py |
BaseProfile.get_calculator_command |
|
0 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
BaseProfile.run |
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12 |
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0 |
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| ase / calculators / genericfileio.py |
BaseProfile.version |
|
0 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
BaseProfile.from_config |
|
7 |
2 |
0 |
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71.43% |
| ase / calculators / genericfileio.py |
read_stdout |
|
9 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
CalculatorTemplate.__init__ |
|
2 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
CalculatorTemplate.write_input |
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0 |
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1 |
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CalculatorTemplate.execute |
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0 |
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1 |
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CalculatorTemplate.read_results |
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0 |
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CalculatorTemplate.load_profile |
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0 |
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1 |
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100.00% |
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CalculatorTemplate.socketio_calculator |
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13 |
3 |
0 |
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76.92% |
| ase / calculators / genericfileio.py |
CalculatorTemplate.socketio_calculator.launch |
|
4 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator.__init__ |
|
12 |
4 |
0 |
|
66.67% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator.set |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator.__repr__ |
|
1 |
1 |
0 |
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0.00% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator.implemented_properties |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator.name |
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1 |
1 |
0 |
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0.00% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator.write_inputfiles |
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2 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator.calculate |
|
3 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator._outputmixin_get_results |
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1 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
GenericFileIOCalculator.socketio |
|
1 |
0 |
0 |
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100.00% |
| ase / calculators / genericfileio.py |
(no function) |
|
40 |
0 |
12 |
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100.00% |
| ase / calculators / gromacs.py |
parse_gromacs_version |
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3 |
0 |
0 |
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100.00% |
| ase / calculators / gromacs.py |
get_gromacs_version |
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2 |
0 |
0 |
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100.00% |
| ase / calculators / gromacs.py |
do_clean |
|
6 |
2 |
0 |
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66.67% |
| ase / calculators / gromacs.py |
Gromacs.__init__ |
|
23 |
2 |
0 |
|
91.30% |
| ase / calculators / gromacs.py |
Gromacs._get_name |
|
1 |
0 |
0 |
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100.00% |
| ase / calculators / gromacs.py |
Gromacs._execute_gromacs |
|
3 |
1 |
0 |
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66.67% |
| ase / calculators / gromacs.py |
Gromacs.generate_g96file |
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1 |
1 |
0 |
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0.00% |
| ase / calculators / gromacs.py |
Gromacs.run_editconf |
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3 |
3 |
0 |
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| ase / calculators / gromacs.py |
Gromacs.run_genbox |
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3 |
3 |
0 |
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0.00% |
| ase / calculators / gromacs.py |
Gromacs.run |
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13 |
3 |
0 |
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76.92% |
| ase / calculators / gromacs.py |
Gromacs.generate_topology_and_g96file |
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5 |
0 |
0 |
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100.00% |
| ase / calculators / gromacs.py |
Gromacs.generate_gromacs_run_file |
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7 |
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0 |
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100.00% |
| ase / calculators / gromacs.py |
Gromacs.write_energy_files |
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10 |
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0 |
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100.00% |
| ase / calculators / gromacs.py |
Gromacs.set_own_params |
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2 |
2 |
0 |
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0.00% |
| ase / calculators / gromacs.py |
Gromacs.set_own_params_runs |
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1 |
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100.00% |
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Gromacs.write_input |
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6 |
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Gromacs.update |
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3 |
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Gromacs.calculate |
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23 |
0 |
0 |
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100.00% |
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(no function) |
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29 |
0 |
0 |
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100.00% |
| ase / calculators / gulp.py |
GULPOptimizer.__init__ |
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2 |
2 |
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| ase / calculators / gulp.py |
GULPOptimizer.todict |
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1 |
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GULPOptimizer.run |
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9 |
9 |
0 |
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GULP.get_optimizer |
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5 |
5 |
0 |
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0.00% |
| ase / calculators / gulp.py |
GULP.__init__ |
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8 |
0 |
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100.00% |
| ase / calculators / gulp.py |
GULP.write_input |
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28 |
8 |
0 |
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71.43% |
| ase / calculators / gulp.py |
GULP.read_results |
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95 |
95 |
0 |
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0.00% |
| ase / calculators / gulp.py |
GULP.get_opt_state |
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1 |
1 |
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| ase / calculators / gulp.py |
GULP.get_opt_steps |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / gulp.py |
GULP.get_Gnorm |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / gulp.py |
GULP.library_check |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / gulp.py |
Conditions.__init__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / gulp.py |
Conditions.min_distance_rule |
|
30 |
30 |
0 |
|
0.00% |
| ase / calculators / gulp.py |
Conditions.get_atom_types |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / gulp.py |
Conditions.get_atoms_labels |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / gulp.py |
(no function) |
|
27 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2Morse |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseCalculator.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseCalculator.calculate |
|
14 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseCalculator.read |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseCalculator.write |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseCalculator.overlap |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseExcitedStatesCalculator.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseExcitedStatesCalculator.calculate |
|
16 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseExcitedStates.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseExcitedStates.overlap |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseExcitedStates.read |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseExcitedStates.write |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2Excitation.__eq__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2Excitation.__hash__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
H2MorseExcitedStatesAndCalculator.__init__ |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / h2morse.py |
(no function) |
|
40 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicCalculator.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicCalculator.calculate |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.__init__ |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.check_input |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.setup_reference_hessians |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.constrain_jac |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.transform2reference_hessians |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.get_ijac |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.get_energy_forces |
|
25 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.back_transform |
|
20 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.check_redundancy |
|
5 |
1 |
0 |
|
80.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.hessian_x |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
HarmonicForceField.hessian_q |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
SpringCalculator.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
SpringCalculator.calculate |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
SpringCalculator.compute_energy_and_forces |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
SpringCalculator.get_free_energy |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
SpringCalculator.compute_Einstein_solid_free_energy |
|
11 |
3 |
0 |
|
72.73% |
| ase / calculators / harmonic.py |
(no function) |
|
33 |
0 |
0 |
|
100.00% |
| ase / calculators / idealgas.py |
IdealGas.calculate |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / idealgas.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / __init__.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / calculators.py |
KIMCalculator |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / calculators.py |
LAMMPSRunCalculator |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / kim / calculators.py |
LAMMPSRunCalculator.get_params |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / kim / calculators.py |
LAMMPSLibCalculator |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / kim / calculators.py |
ASAPCalculator |
|
33 |
33 |
0 |
|
0.00% |
| ase / calculators / kim / calculators.py |
_check_conflict_options |
|
7 |
3 |
0 |
|
57.14% |
| ase / calculators / kim / calculators.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / exceptions.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kim.py |
KIM |
|
31 |
23 |
0 |
|
25.81% |
| ase / calculators / kim / kim.py |
_is_portable_model |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kim.py |
get_model_supported_species |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / kim / kim.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData._init_kim |
|
5 |
1 |
0 |
|
80.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData._init_neigh |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData.get_model_neighbor_list_parameters |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData.update_compute_args_pointers |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData._create_species_map |
|
7 |
1 |
0 |
|
85.71% |
| ase / calculators / kim / kimmodel.py |
KIMModelData.padding_image_of |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData.num_particles |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData.coords |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData._particle_contributing |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData.species_code |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData.kim_initialized |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData._neigh_initialized |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelData._get_model_supported_species_and_codes |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.__init__ |
|
11 |
1 |
0 |
|
90.91% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.__enter__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.__exit__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.__repr__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.calculate |
|
23 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.check_state |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._assemble_padding_forces |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._compute_virial_stress |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._update_compute_args_pointers |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._kim_model |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._compute_args |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._num_particles |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._coords |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._padding_image_of |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._species_map |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._neigh |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._num_contributing_particles |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._update_kim_coords |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._need_neigh_update |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._update_neigh |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.parameters_metadata |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.parameter_names |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.get_parameters |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator.set_parameters |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
KIMModelCalculator._model_refresh_and_update_neighbor_list_parameters |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimmodel.py |
(no function) |
|
70 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
LazyKimpyImport.__getattr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
LazyKimpyImport._kimpy |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
Wrappers.collections_create |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
Wrappers.model_create |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
Wrappers.simulator_model_create |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
Wrappers.get_species_name |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
Wrappers.get_number_of_species_names |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
Wrappers.collection_item_type_portableModel |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
c_int_args |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
c_int_args.myfunc |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
check_call |
|
4 |
2 |
0 |
|
50.00% |
| ase / calculators / kim / kimpy_wrappers.py |
check_call_wrapper |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
check_call_wrapper.myfunc |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ModelCollections.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ModelCollections.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ModelCollections.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ModelCollections.get_item_type |
|
6 |
3 |
0 |
|
50.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ModelCollections.initialized |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.__init__ |
|
14 |
8 |
0 |
|
42.86% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.__enter__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.__exit__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel._get_number_of_parameters |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel._create_parameters |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel._create_parameters._kim_model_parameter |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.get_model_supported_species_and_codes |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.clear_then_refresh |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel._get_parameter_metadata |
|
5 |
2 |
0 |
|
60.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.parameters_metadata |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.parameter_names |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.get_parameters |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.set_parameters |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel._get_one_parameter |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel._set_one_parameter |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel._get_one_parameter_metadata |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.compute |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.get_species_support_and_code |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.get_influence_distance |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.get_neighbor_list_cutoffs_and_hints |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.compute_arguments_create |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
PortableModel.initialized |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
KIMModelParameter.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
KIMModelParameter.metadata |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
KIMModelParameter._get_one_value |
|
5 |
2 |
0 |
|
60.00% |
| ase / calculators / kim / kimpy_wrappers.py |
KIMModelParameter._set_one_value |
|
5 |
2 |
0 |
|
60.00% |
| ase / calculators / kim / kimpy_wrappers.py |
KIMModelParameter.get_values |
|
9 |
5 |
0 |
|
44.44% |
| ase / calculators / kim / kimpy_wrappers.py |
KIMModelParameter.set_values |
|
11 |
1 |
0 |
|
90.91% |
| ase / calculators / kim / kimpy_wrappers.py |
ComputeArguments.__init__ |
|
28 |
8 |
0 |
|
71.43% |
| ase / calculators / kim / kimpy_wrappers.py |
ComputeArguments.set_argument_pointer |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ComputeArguments.get_argument_support_status |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ComputeArguments.get_callback_support_status |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ComputeArguments.set_callback |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ComputeArguments.set_callback_pointer |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kimpy_wrappers.py |
ComputeArguments.update |
|
11 |
2 |
0 |
|
81.82% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.__init__ |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.__enter__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.__exit__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.simulator_name |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.num_supported_species |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.supported_species |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.num_metadata_fields |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.metadata |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.supported_units |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.atom_style |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.model_defn |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
SimulatorModel.initialized |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / kim / kimpy_wrappers.py |
(no function) |
|
116 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / neighborlist.py |
NeighborList.__setattr__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / neighborlist.py |
NeighborList.__init__ |
|
21 |
9 |
0 |
|
57.14% |
| ase / calculators / kim / neighborlist.py |
NeighborList.set_neigh_parameters |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / neighborlist.py |
NeighborList.update_kim_coords |
|
8 |
2 |
0 |
|
75.00% |
| ase / calculators / kim / neighborlist.py |
NeighborList.need_neigh_update |
|
16 |
1 |
0 |
|
93.75% |
| ase / calculators / kim / neighborlist.py |
ASENeighborList.__init__ |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / kim / neighborlist.py |
ASENeighborList.get_neigh |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / kim / neighborlist.py |
ASENeighborList.build |
|
50 |
50 |
0 |
|
0.00% |
| ase / calculators / kim / neighborlist.py |
ASENeighborList.update |
|
16 |
16 |
0 |
|
0.00% |
| ase / calculators / kim / neighborlist.py |
KimpyNeighborList.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / neighborlist.py |
KimpyNeighborList.build |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / neighborlist.py |
KimpyNeighborList.create_paddings |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / neighborlist.py |
KimpyNeighborList.update |
|
30 |
4 |
0 |
|
86.67% |
| ase / calculators / kim / neighborlist.py |
(no function) |
|
25 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / __init__.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
calc_box_parameters |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
calc_rotated_cell |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
calc_reduced_cell |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
Prism.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
Prism.cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
Prism.get_lammps_prism |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
Prism.update_cell |
|
15 |
3 |
0 |
|
80.00% |
| ase / calculators / lammps / coordinatetransform.py |
Prism.vector_to_lammps |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
Prism.vector_to_ase |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
Prism.tensor2_to_ase |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
Prism.is_skewed |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / inputwriter.py |
lammps_create_atoms |
|
21 |
7 |
0 |
|
66.67% |
| ase / calculators / lammps / inputwriter.py |
write_lammps_in |
|
70 |
14 |
0 |
|
80.00% |
| ase / calculators / lammps / inputwriter.py |
write_lammps_in.write_model_post_and_masses |
|
7 |
3 |
0 |
|
57.14% |
| ase / calculators / lammps / inputwriter.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / unitconvert.py |
convert |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / unitconvert.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / unitconvert_constants.py |
(no function) |
|
78 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.clean |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.set_cell |
|
21 |
6 |
0 |
|
71.43% |
| ase / calculators / lammpslib.py |
LAMMPSlib.set_lammps_pos |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.calculate |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.propagate |
|
86 |
25 |
0 |
|
70.93% |
| ase / calculators / lammpslib.py |
LAMMPSlib.lammpsbc |
|
12 |
1 |
0 |
|
91.67% |
| ase / calculators / lammpslib.py |
LAMMPSlib.rebuild |
|
19 |
9 |
0 |
|
52.63% |
| ase / calculators / lammpslib.py |
LAMMPSlib.redo_atom_types |
|
14 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.restart_lammps |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / lammpslib.py |
LAMMPSlib.start_lammps |
|
21 |
3 |
0 |
|
85.71% |
| ase / calculators / lammpslib.py |
LAMMPSlib.initialise_lammps |
|
40 |
2 |
0 |
|
95.00% |
| ase / calculators / lammpslib.py |
(no function) |
|
27 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
LAMMPS.__init__ |
|
15 |
4 |
0 |
|
73.33% |
| ase / calculators / lammpsrun.py |
LAMMPS.get_lammps_command |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
LAMMPS.clean |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / lammpsrun.py |
LAMMPS.check_state |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
LAMMPS.calculate |
|
6 |
2 |
0 |
|
66.67% |
| ase / calculators / lammpsrun.py |
LAMMPS._lmp_alive |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
LAMMPS._lmp_end |
|
9 |
3 |
0 |
|
66.67% |
| ase / calculators / lammpsrun.py |
LAMMPS.set_missing_parameters |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
LAMMPS.run |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
LAMMPS._run |
|
64 |
7 |
0 |
|
89.06% |
| ase / calculators / lammpsrun.py |
LAMMPS.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
LAMMPS.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
LAMMPS.read_lammps_log |
|
21 |
1 |
0 |
|
95.24% |
| ase / calculators / lammpsrun.py |
SpecialTee.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
SpecialTee.write |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
SpecialTee.read |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / lammpsrun.py |
SpecialTee.readline |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
SpecialTee.readlines |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / lammpsrun.py |
SpecialTee.flush |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpsrun.py |
(no function) |
|
45 |
0 |
0 |
|
100.00% |
| ase / calculators / lj.py |
LennardJones.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / lj.py |
LennardJones.calculate |
|
48 |
0 |
0 |
|
100.00% |
| ase / calculators / lj.py |
cutoff_function |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lj.py |
d_cutoff_function |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / lj.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / loggingcalc.py |
LoggingCalculator.__init__ |
|
10 |
1 |
0 |
|
90.00% |
| ase / calculators / loggingcalc.py |
LoggingCalculator.calculate |
|
31 |
9 |
0 |
|
70.97% |
| ase / calculators / loggingcalc.py |
LoggingCalculator.write_json |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / loggingcalc.py |
LoggingCalculator.read_json |
|
16 |
16 |
0 |
|
0.00% |
| ase / calculators / loggingcalc.py |
LoggingCalculator.tabulate |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / loggingcalc.py |
LoggingCalculator.plot |
|
47 |
6 |
0 |
|
87.23% |
| ase / calculators / loggingcalc.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
Mixer.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
Mixer.check_input |
|
4 |
1 |
0 |
|
75.00% |
| ase / calculators / mixing.py |
Mixer.get_properties |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
Mixer.get_properties.get_property |
|
9 |
3 |
0 |
|
66.67% |
| ase / calculators / mixing.py |
Mixer.make_stress_voigt |
|
9 |
1 |
0 |
|
88.89% |
| ase / calculators / mixing.py |
LinearCombinationCalculator.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
LinearCombinationCalculator.calculate |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
LinearCombinationCalculator.__str__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / mixing.py |
MixedCalculator.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
MixedCalculator.set_weights |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
MixedCalculator.get_energy_contributions |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
SumCalculator.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
AverageCalculator.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / mixing.py |
(no function) |
|
21 |
0 |
0 |
|
100.00% |
| ase / calculators / mopac.py |
get_version_number |
|
7 |
1 |
0 |
|
85.71% |
| ase / calculators / mopac.py |
MOPAC.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / mopac.py |
MOPAC.write_input |
|
23 |
2 |
0 |
|
91.30% |
| ase / calculators / mopac.py |
MOPAC.get_spin_polarized |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / mopac.py |
MOPAC.get_index |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / mopac.py |
MOPAC.read |
|
19 |
1 |
0 |
|
94.74% |
| ase / calculators / mopac.py |
MOPAC.read_atoms_from_file |
|
14 |
1 |
0 |
|
92.86% |
| ase / calculators / mopac.py |
MOPAC.read_parameters_from_file |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / mopac.py |
MOPAC.read_results |
|
52 |
3 |
0 |
|
94.23% |
| ase / calculators / mopac.py |
MOPAC.get_eigenvalues |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / mopac.py |
MOPAC.get_homo_lumo_levels |
|
13 |
4 |
0 |
|
69.23% |
| ase / calculators / mopac.py |
MOPAC.get_somo_levels |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / mopac.py |
MOPAC.get_final_heat_of_formation |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / mopac.py |
MOPAC.final_hof |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / mopac.py |
MOPAC.final_hof |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / mopac.py |
(no function) |
|
33 |
0 |
0 |
|
100.00% |
| ase / calculators / morse.py |
fcut |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / morse.py |
fcut_d |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / morse.py |
MorsePotential.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / morse.py |
MorsePotential.calculate |
|
26 |
0 |
0 |
|
100.00% |
| ase / calculators / morse.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / names.py |
Templates.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / names.py |
Templates.__iter__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / names.py |
Templates.__getitem__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / names.py |
Templates.__len__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / names.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / nwchem.py |
NWChem.__init__ |
|
4 |
1 |
0 |
|
75.00% |
| ase / calculators / nwchem.py |
NWChem.input_filename |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / nwchem.py |
NWChem.output_filename |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / nwchem.py |
NWChem.write_input |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / nwchem.py |
NWChem.read_results |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / nwchem.py |
NWChem.band_structure |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / nwchem.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / calculators / octopus.py |
OctopusProfile.get_calculator_command |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / octopus.py |
OctopusProfile.version |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / octopus.py |
OctopusTemplate.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / octopus.py |
OctopusTemplate.read_results |
|
10 |
4 |
0 |
|
60.00% |
| ase / calculators / octopus.py |
OctopusTemplate.execute |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / octopus.py |
OctopusTemplate.write_input |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / octopus.py |
OctopusTemplate.load_profile |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / octopus.py |
Octopus.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / octopus.py |
Octopus.recipe |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / octopus.py |
(no function) |
|
20 |
0 |
0 |
|
100.00% |
| ase / calculators / onetep.py |
OnetepProfile.__init__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
OnetepProfile.version |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
OnetepProfile.parse_version |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
OnetepProfile.get_calculator_command |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
OnetepTemplate.__init__ |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
OnetepTemplate.execute |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
OnetepTemplate.read_results |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
OnetepTemplate.write_input |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
OnetepTemplate.load_profile |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
Onetep.__init__ |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / onetep.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / __init__.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / default_settings.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / dos.py |
input_command |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / openmx / dos.py |
DOS.__init__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / dos.py |
DOS.read_dos |
|
52 |
52 |
0 |
|
0.00% |
| ase / calculators / openmx / dos.py |
DOS.subplot_dos |
|
72 |
72 |
0 |
|
0.00% |
| ase / calculators / openmx / dos.py |
DOS.plot_dos |
|
70 |
70 |
0 |
|
0.00% |
| ase / calculators / openmx / dos.py |
DOS.calc_dos |
|
25 |
25 |
0 |
|
0.00% |
| ase / calculators / openmx / dos.py |
DOS.get_dos |
|
47 |
47 |
0 |
|
0.00% |
| ase / calculators / openmx / dos.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / openmx.py |
parse_omx_version |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.__getitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.__setitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.initialize_output_setting |
|
7 |
1 |
0 |
|
85.71% |
| ase / calculators / openmx / openmx.py |
OpenMX.initialize_pbs |
|
9 |
7 |
0 |
|
22.22% |
| ase / calculators / openmx / openmx.py |
OpenMX.initialize_mpi |
|
9 |
7 |
0 |
|
22.22% |
| ase / calculators / openmx / openmx.py |
OpenMX.run |
|
6 |
2 |
0 |
|
66.67% |
| ase / calculators / openmx / openmx.py |
OpenMX.run_openmx |
|
16 |
3 |
0 |
|
81.25% |
| ase / calculators / openmx / openmx.py |
OpenMX.run_openmx.isRunning |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.run_mpi |
|
15 |
15 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.run_mpi.isRunning |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.run_pbs |
|
30 |
30 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.run_pbs.isRunning |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.run_pbs.isRunning.runCmd |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.clean |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.calculate |
|
28 |
19 |
0 |
|
32.14% |
| ase / calculators / openmx / openmx.py |
OpenMX.write_input |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.print_input |
|
13 |
8 |
0 |
|
38.46% |
| ase / calculators / openmx / openmx.py |
OpenMX.read |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.read_version |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.update_atoms |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.set |
|
29 |
11 |
0 |
|
62.07% |
| ase / calculators / openmx / openmx.py |
OpenMX.set_results |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_command |
|
22 |
22 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_stress |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_band_structure |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_bz_k_points |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_ibz_k_points |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_kpoints |
|
29 |
29 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_lattice_type |
|
18 |
18 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_number_of_spins |
|
14 |
14 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_eigenvalues |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_fermi_level |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_number_of_bands |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.dirG |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.dk |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.get_wannier_localization_matrix |
|
16 |
16 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.prind |
|
4 |
1 |
0 |
|
75.00% |
| ase / calculators / openmx / openmx.py |
OpenMX.print_file |
|
15 |
15 |
0 |
|
0.00% |
| ase / calculators / openmx / openmx.py |
(no function) |
|
55 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / parameters.py |
OpenMXParameters.__init__ |
|
13 |
5 |
0 |
|
61.54% |
| ase / calculators / openmx / parameters.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_openmx |
|
20 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_file |
|
53 |
7 |
0 |
|
86.79% |
| ase / calculators / openmx / reader.py |
read_scfout_file |
|
39 |
33 |
0 |
|
15.38% |
| ase / calculators / openmx / reader.py |
read_scfout_file.easyReader |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_scfout_file.inte |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_scfout_file.floa |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_scfout_file.readOverlap |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_scfout_file.readHam |
|
14 |
14 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_band_file |
|
33 |
30 |
0 |
|
9.09% |
| ase / calculators / openmx / reader.py |
read_electron_valency |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
rn |
|
1 |
0 |
1 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_tuple_integer |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_tuple_float |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_integer |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_float |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_string |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_bool |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_list_int |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_list_float |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_list_bool |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_matrix |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_stress_tensor |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_magmoms_and_total_magmom |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_energies |
|
12 |
1 |
0 |
|
91.67% |
| ase / calculators / openmx / reader.py |
read_eigenvalues |
|
66 |
2 |
0 |
|
96.97% |
| ase / calculators / openmx / reader.py |
read_eigenvalues.prind |
|
2 |
1 |
0 |
|
50.00% |
| ase / calculators / openmx / reader.py |
read_forces |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_dipole |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
read_scaled_positions |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
read_chemical_potential |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / reader.py |
get_parameters |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
get_standard_key |
|
5 |
1 |
0 |
|
80.00% |
| ase / calculators / openmx / reader.py |
get_standard_parameters |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
get_atomic_formula |
|
44 |
9 |
0 |
|
79.55% |
| ase / calculators / openmx / reader.py |
get_results |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
get_file_name |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / reader.py |
(no function) |
|
36 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / writer.py |
write_openmx |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
parameters_to_keywords |
|
43 |
43 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
parameters_to_keywords.parameter_overwrites |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_species |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_xc |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_vps |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_scf_kgrid |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_definition_of_atomic_species |
|
17 |
17 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_dft_data_year |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_cutoff_radius_and_orbital |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_pseudo_potential_suffix |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_atoms_speciesandcoordinates |
|
40 |
40 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_up_down_spin |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_spin_direction |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_orbital_direction |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_noncollinear_switches |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_lda_u_switches |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_spinpol |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_atoms_unitvectors |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_hubbard_u_values |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_atoms_cont_orbitals |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_md_fixed_xyz |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_md_tempcontrol |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_md_init_velocity |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_band_kpath_unitcell |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_band_kpath |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_mo_kpoint |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_wannier_initial_projectors |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_kpath |
|
24 |
24 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_string |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_tuple_integer |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_tuple_float |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_tuple_bool |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_integer |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_float |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_bool |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_list_int |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_list_bool |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_list_float |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
write_matrix |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
get_openmx_key |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / openmx / writer.py |
(no function) |
|
48 |
0 |
0 |
|
100.00% |
| ase / calculators / orca.py |
get_version_from_orca_header |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / orca.py |
OrcaProfile.version |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / orca.py |
OrcaProfile.get_calculator_command |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / orca.py |
OrcaTemplate.__init__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / orca.py |
OrcaTemplate.execute |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / orca.py |
OrcaTemplate.write_input |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / orca.py |
OrcaTemplate.read_results |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / orca.py |
OrcaTemplate.load_profile |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / orca.py |
ORCA.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / orca.py |
(no function) |
|
16 |
0 |
0 |
|
100.00% |
| ase / calculators / plumed.py |
restart_from_trajectory |
|
8 |
1 |
0 |
|
87.50% |
| ase / calculators / plumed.py |
Plumed.__init__ |
|
29 |
1 |
0 |
|
96.55% |
| ase / calculators / plumed.py |
Plumed._get_name |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / plumed.py |
Plumed.calculate |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / plumed.py |
Plumed.compute_energy_and_forces |
|
9 |
1 |
0 |
|
88.89% |
| ase / calculators / plumed.py |
Plumed.compute_bias |
|
24 |
3 |
0 |
|
87.50% |
| ase / calculators / plumed.py |
Plumed.write_plumed_files |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / plumed.py |
Plumed.read_plumed_files |
|
18 |
6 |
0 |
|
66.67% |
| ase / calculators / plumed.py |
Plumed.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / plumed.py |
Plumed.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / plumed.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / polarizability.py |
StaticPolarizabilityCalculator.__call__ |
|
0 |
0 |
0 |
|
100.00% |
| ase / calculators / polarizability.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / psi4.py |
Psi4.__init__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / psi4.py |
Psi4.set_psi4 |
|
45 |
45 |
0 |
|
0.00% |
| ase / calculators / psi4.py |
Psi4.read |
|
16 |
16 |
0 |
|
0.00% |
| ase / calculators / psi4.py |
Psi4.calculate |
|
30 |
30 |
0 |
|
0.00% |
| ase / calculators / psi4.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / qchem.py |
QChem.__init__ |
|
13 |
4 |
0 |
|
69.23% |
| ase / calculators / qchem.py |
QChem.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / qchem.py |
QChem.read_results |
|
21 |
21 |
0 |
|
0.00% |
| ase / calculators / qchem.py |
QChem.write_input |
|
36 |
12 |
0 |
|
66.67% |
| ase / calculators / qchem.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
SimpleQMMM.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
SimpleQMMM._get_name |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
SimpleQMMM.initialize_qm |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
SimpleQMMM.calculate |
|
17 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
EIQMMM.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
EIQMMM._get_name |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
EIQMMM.initialize |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
EIQMMM.calculate |
|
23 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
wrap |
|
5 |
3 |
0 |
|
40.00% |
| ase / calculators / qmmm.py |
Embedding.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
Embedding.__repr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
Embedding.initialize |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
Embedding.update |
|
48 |
18 |
0 |
|
62.50% |
| ase / calculators / qmmm.py |
Embedding.get_mm_forces |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
combine_lj_lorenz_berthelot |
|
19 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
LJInteractionsGeneral.__init__ |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
LJInteractionsGeneral.combine_lj |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
LJInteractionsGeneral.calculate |
|
59 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
LJInteractionsGeneral.update |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
LJInteractions.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
LJInteractions.calculate |
|
20 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
RescaledCalculator.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
RescaledCalculator.calculate |
|
15 |
4 |
0 |
|
73.33% |
| ase / calculators / qmmm.py |
ForceConstantCalculator.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
ForceConstantCalculator.calculate |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
ForceQMMM.__init__ |
|
12 |
1 |
0 |
|
91.67% |
| ase / calculators / qmmm.py |
ForceQMMM.initialize_qm_buffer_mask |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
ForceQMMM.get_qm_cluster |
|
24 |
3 |
0 |
|
87.50% |
| ase / calculators / qmmm.py |
ForceQMMM.calculate |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
ForceQMMM.get_region_from_masks |
|
19 |
10 |
0 |
|
47.37% |
| ase / calculators / qmmm.py |
ForceQMMM.set_masks_from_region |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / qmmm.py |
ForceQMMM.export_extxyz |
|
9 |
1 |
0 |
|
88.89% |
| ase / calculators / qmmm.py |
ForceQMMM.import_extxyz |
|
10 |
1 |
0 |
|
90.00% |
| ase / calculators / qmmm.py |
(no function) |
|
57 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / __init__.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / import_ion_xml.py |
get_ion |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / import_ion_xml.py |
getNodeText |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / import_ion_xml.py |
get_data_elements |
|
17 |
4 |
0 |
|
76.47% |
| ase / calculators / siesta / import_ion_xml.py |
extract_pao_elements |
|
27 |
3 |
0 |
|
88.89% |
| ase / calculators / siesta / import_ion_xml.py |
extract_orbital |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / import_ion_xml.py |
extract_projector |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / import_ion_xml.py |
str2float |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / import_ion_xml.py |
str2int |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / import_ion_xml.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / parameters.py |
PAOBasisBlock.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / parameters.py |
PAOBasisBlock.script |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / parameters.py |
Species.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / parameters.py |
format_fdf |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / parameters.py |
format_value |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / parameters.py |
format_key |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / parameters.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
parse_siesta_version |
|
5 |
1 |
0 |
|
80.00% |
| ase / calculators / siesta / siesta.py |
get_siesta_version |
|
7 |
2 |
0 |
|
71.43% |
| ase / calculators / siesta / siesta.py |
format_block |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
bandpath2bandpoints |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
SiestaParameters.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
_nonpolarized_alias |
|
4 |
2 |
0 |
|
50.00% |
| ase / calculators / siesta / siesta.py |
Siesta.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.species |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.set |
|
46 |
19 |
0 |
|
58.70% |
| ase / calculators / siesta / siesta.py |
Siesta.set_fdf_arguments |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.validate_fdf_arguments |
|
4 |
2 |
0 |
|
50.00% |
| ase / calculators / siesta / siesta.py |
Siesta.write_input |
|
16 |
2 |
0 |
|
87.50% |
| ase / calculators / siesta / siesta.py |
Siesta.read |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta.py |
Siesta.getpath |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.pseudo_qualifier |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / siesta / siesta.py |
Siesta.read_results |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.read_ion |
|
21 |
5 |
0 |
|
76.19% |
| ase / calculators / siesta / siesta.py |
Siesta.band_structure |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.get_fermi_level |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.get_k_point_weights |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.get_ibz_k_points |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta.py |
Siesta.get_eigenvalues |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
Siesta.get_number_of_spins |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
generate_atomic_coordinates |
|
5 |
3 |
0 |
|
40.00% |
| ase / calculators / siesta / siesta.py |
generate_atomic_coordinates_zmatrix |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta.py |
generate_atomic_coordinates_xyz |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
SpeciesInfo.__post_init__ |
|
39 |
3 |
0 |
|
92.31% |
| ase / calculators / siesta / siesta.py |
SpeciesInfo.generate_text |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
FileInstruction.copy_to |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta.py |
FileInstruction.symlink_to |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
FileInstruction._link |
|
5 |
1 |
0 |
|
80.00% |
| ase / calculators / siesta / siesta.py |
FDFWriter.write |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
FDFWriter.generate_text |
|
36 |
3 |
0 |
|
91.67% |
| ase / calculators / siesta / siesta.py |
FDFWriter.generate_atoms_text |
|
22 |
6 |
0 |
|
72.73% |
| ase / calculators / siesta / siesta.py |
FDFWriter.link_pseudos_into_directory |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / siesta / siesta.py |
var |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
block |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
(no function) |
|
90 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta_lrtddft.py |
SiestaLRTDDFT.__init__ |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta_lrtddft.py |
SiestaLRTDDFT.get_ground_state |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta_lrtddft.py |
SiestaLRTDDFT.get_polarizability |
|
17 |
17 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta_lrtddft.py |
RamanCalculatorInterface.__init__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta_lrtddft.py |
RamanCalculatorInterface.calculate |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta_lrtddft.py |
pol2cross_sec |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / siesta / siesta_lrtddft.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
SinglePointCalculator.__init__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
SinglePointCalculator.__str__ |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / singlepoint.py |
SinglePointCalculator.get_property |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
SinglePointKPoint.__init__ |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
arrays_to_kpoints |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_fermi_level |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_bz_to_ibz_map |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_bz_k_points |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_number_of_spins |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_number_of_bands |
|
6 |
2 |
0 |
|
66.67% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_spin_polarized |
|
4 |
1 |
0 |
|
75.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_ibz_k_points |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_kpt |
|
8 |
1 |
0 |
|
87.50% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_k_point_weights |
|
7 |
1 |
0 |
|
85.71% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_occupation_numbers |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_eigenvalues |
|
4 |
1 |
0 |
|
75.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_homo_lumo |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.get_homo_lumo_by_spin |
|
17 |
17 |
0 |
|
0.00% |
| ase / calculators / singlepoint.py |
SinglePointDFTCalculator.properties |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
propertygetter |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
propertygetter.getter |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.nspins |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.nbands |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.nkpts |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper._build_eig_occ_array |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.eigenvalues |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.occupations |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.fermi_level |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.kpoint_weights |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.ibz_kpoints |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
OutputPropertyWrapper.properties |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / singlepoint.py |
(no function) |
|
49 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
actualunixsocketname |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.__init__.log |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.sendmsg |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol._recvall |
|
11 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.recvmsg |
|
7 |
1 |
0 |
|
85.71% |
| ase / calculators / socketio.py |
IPIProtocol.send |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.recv |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.sendposdata |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.recvposdata |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.sendrecv_force |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.sendforce |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.status |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.end |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / socketio.py |
IPIProtocol.recvinit |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.sendinit |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
IPIProtocol.calculate |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
bind_unixsocket |
|
10 |
2 |
0 |
|
80.00% |
| ase / calculators / socketio.py |
bind_inetsocket |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
FileIOSocketClientLauncher.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / socketio.py |
FileIOSocketClientLauncher.__call__ |
|
25 |
18 |
0 |
|
28.00% |
| ase / calculators / socketio.py |
SocketServer.__init__ |
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24 |
2 |
0 |
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SocketServer._accept |
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21 |
1 |
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SocketServer.close |
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12 |
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SocketServer.calculate |
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4 |
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SocketClient.__init__ |
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20 |
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SocketClient.close |
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4 |
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9 |
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SocketClient.irun_rank0 |
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32 |
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SocketClient.run |
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SocketIOCalculator.__init__ |
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13 |
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SocketIOCalculator.todict |
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SocketIOCalculator.launch_server |
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SocketIOCalculator.calculate |
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15 |
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SocketIOCalculator.close |
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PySocketIOClient.__init__ |
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1 |
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PySocketIOClient.main |
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PackedCalculator.unpack_calculator |
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PackedCalculator.calculator |
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NamedPackedCalculator.__init__ |
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NamedPackedCalculator.__repr__ |
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MPICommand.__init__ |
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MPICommand.python_argv |
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gpaw_process |
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PythonSubProcessCalculator.__init__ |
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PythonSubProcessCalculator.set |
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PythonSubProcessCalculator.__repr__ |
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PythonSubProcessCalculator.__enter__ |
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PythonSubProcessCalculator.__exit__ |
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PythonSubProcessCalculator._run_calculation |
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PythonSubProcessCalculator.calculate |
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4 |
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PythonSubProcessCalculator.backend |
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Protocol.__init__ |
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Protocol.send |
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Protocol.recv |
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MockMethod.__init__ |
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MockMethod.__call__ |
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ParallelBackendInterface.__init__ |
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ParallelBackendInterface.__getattr__ |
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| ase / calculators / subprocesscalculator.py |
callmethod |
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callfunction |
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calculate |
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bad_mode |
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parallel_startup |
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| ase / calculators / subprocesscalculator.py |
Client.__init__ |
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| ase / calculators / subprocesscalculator.py |
Client.recv |
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6 |
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Client.send |
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Client.mainloop |
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| ase / calculators / subprocesscalculator.py |
ParallelDispatch.__init__ |
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ParallelDispatch.__exit__ |
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| ase / calculators / subprocesscalculator.py |
main |
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| ase / calculators / tersoff.py |
TersoffParameters.from_list |
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10 |
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Tersoff._update_nl |
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7 |
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Tersoff.calculate |
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| ase / calculators / tip3p.py |
TIP3P.__init__ |
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| ase / calculators / tip3p.py |
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PointChargePotential.__init__ |
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TIP4P.__init__ |
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18 |
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| ase / calculators / turbomole / __init__.py |
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get_output_filename |
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check_bad_output |
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execute |
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TurbomoleParameters.__init__ |
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| ase / calculators / turbomole / parameters.py |
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| ase / calculators / turbomole / parameters.py |
TurbomoleParameters.verify |
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| ase / calculators / turbomole / parameters.py |
TurbomoleParameters.get_define_str |
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87 |
39 |
0 |
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55.17% |
| ase / calculators / turbomole / parameters.py |
TurbomoleParameters.read_restart |
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79 |
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| ase / calculators / turbomole / parameters.py |
TurbomoleParameters.update_restart |
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60.00% |
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| ase / calculators / turbomole / reader.py |
execute_command |
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parse_data_group |
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22 |
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9 |
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6 |
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|
30 |
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18 |
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read_occupation_numbers |
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21 |
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| ase / calculators / turbomole / reader.py |
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49 |
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read_basis_set |
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59 |
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read_ecps |
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67 |
67 |
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| ase / calculators / turbomole / reader.py |
read_forces |
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22 |
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| ase / calculators / turbomole / reader.py |
read_gradient |
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50 |
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| ase / calculators / turbomole / reader.py |
read_hessian |
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25 |
25 |
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|
27 |
27 |
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read_vibrational_reduced_masses |
|
12 |
12 |
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| ase / calculators / turbomole / reader.py |
read_vibrational_spectrum |
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| ase / calculators / turbomole / reader.py |
read_ssquare |
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6 |
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read_dipole_moment |
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16 |
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| ase / calculators / turbomole / reader.py |
read_charges |
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12 |
12 |
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read_point_charges |
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8 |
8 |
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| ase / calculators / turbomole / reader.py |
(no function) |
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33 |
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0 |
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100.00% |
| ase / calculators / turbomole / turbomole.py |
TurbomoleOptimizer.__init__ |
|
3 |
3 |
0 |
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0.00% |
| ase / calculators / turbomole / turbomole.py |
TurbomoleOptimizer.todict |
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0.00% |
| ase / calculators / turbomole / turbomole.py |
TurbomoleOptimizer.run |
|
9 |
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0 |
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0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.__init__ |
|
19 |
3 |
0 |
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84.21% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.__getitem__ |
|
1 |
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0 |
|
100.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole._set_restart |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole._set_post_define |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.set_parameters |
|
3 |
2 |
0 |
|
33.33% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.reset |
|
10 |
1 |
0 |
|
90.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.set_atoms |
|
19 |
19 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.initialize |
|
26 |
26 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.calculation_required |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.calculate |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.relax_geometry |
|
35 |
35 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.normal_mode_analysis |
|
42 |
42 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_restart |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_results |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_run_parameters |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_energy |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_forces |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_occupation_numbers |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_mos |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_basis_set |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_ecps |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_gradient |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_hessian |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_normal_modes |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_vibrational_reduced_masses |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_vibrational_spectrum |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_ssquare |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_dipole_moment |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_charges |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_version |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_datetime |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_runtime |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_hostname |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_optimizer |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_results |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_potential_energy |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_forces |
|
9 |
9 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_dipole_moment |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_property |
|
15 |
15 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_charges |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.get_forces_on_point_charges |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.set_point_charges |
|
22 |
22 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.read_point_charges |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
Turbomole.embed |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
PointChargePotential.__init__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
PointChargePotential.set_positions |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
PointChargePotential.set_charges |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
PointChargePotential.get_forces |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / turbomole / turbomole.py |
(no function) |
|
90 |
0 |
0 |
|
100.00% |
| ase / calculators / turbomole / writer.py |
add_data_group |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / turbomole / writer.py |
delete_data_group |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / turbomole / writer.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / __init__.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
check_ichain |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
set_magmom |
|
25 |
3 |
0 |
|
88.00% |
| ase / calculators / vasp / create_input.py |
set_ldau |
|
15 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
_calc_nelect_from_charge |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / vasp / create_input.py |
get_pp_setup |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
format_kpoints |
|
31 |
2 |
0 |
|
93.55% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.__init__ |
|
32 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.set_xc_params |
|
9 |
3 |
0 |
|
66.67% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.set |
|
49 |
19 |
0 |
|
61.22% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.check_xc |
|
9 |
4 |
0 |
|
55.56% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput._make_sort |
|
13 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput._set_spinpol |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput._build_pp_list |
|
46 |
11 |
0 |
|
76.09% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.initialize |
|
18 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.default_nelect_from_ppp |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.write_input |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.copy_vdw_kernel |
|
12 |
7 |
0 |
|
41.67% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.clean |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.write_incar |
|
49 |
6 |
0 |
|
87.76% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.write_kpoints |
|
11 |
4 |
0 |
|
63.64% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.write_potcar |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.write_sort_file |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.set_if_none |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.read_incar |
|
83 |
29 |
0 |
|
65.06% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.read_kpoints |
|
18 |
18 |
0 |
|
0.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.read_potcar |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / vasp / create_input.py |
GenerateVaspInput.todict |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / vasp / create_input.py |
_args_without_comment |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
_from_vasp_bool |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
_to_vasp_bool |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
open_potcar |
|
6 |
3 |
0 |
|
50.00% |
| ase / calculators / vasp / create_input.py |
read_potcar_numbers_of_electrons |
|
9 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
count_symbols |
|
10 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
(no function) |
|
64 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / interactive.py |
VaspInteractive.__init__ |
|
25 |
25 |
0 |
|
0.00% |
| ase / calculators / vasp / interactive.py |
VaspInteractive._stdin |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / vasp / interactive.py |
VaspInteractive._stdout |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / vasp / interactive.py |
VaspInteractive._run_vasp |
|
18 |
18 |
0 |
|
0.00% |
| ase / calculators / vasp / interactive.py |
VaspInteractive.close |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / vasp / interactive.py |
VaspInteractive.calculate |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / vasp / interactive.py |
VaspInteractive.__del__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / interactive.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / setups.py |
get_default_setups |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / setups.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
_prohibit_directory_in_label |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / vasp / vasp.py |
Vasp.__init__ |
|
19 |
5 |
0 |
|
73.68% |
| ase / calculators / vasp / vasp.py |
Vasp.make_command |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.set |
|
18 |
6 |
0 |
|
66.67% |
| ase / calculators / vasp / vasp.py |
Vasp.reset |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.clear_results |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp._txt_outstream |
|
18 |
5 |
0 |
|
72.22% |
| ase / calculators / vasp / vasp.py |
Vasp.calculate |
|
11 |
2 |
0 |
|
81.82% |
| ase / calculators / vasp / vasp.py |
Vasp._run |
|
8 |
2 |
0 |
|
75.00% |
| ase / calculators / vasp / vasp.py |
Vasp.check_state |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.check_state.compare_dict |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / vasp / vasp.py |
Vasp._store_param_state |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.asdict |
|
9 |
2 |
0 |
|
77.78% |
| ase / calculators / vasp / vasp.py |
Vasp.fromdict |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.write_json |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_json |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.write_input |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read |
|
15 |
15 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp._indir |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_sort |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_atoms |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.update_atoms |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_results |
|
15 |
15 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp._set_old_keywords |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.kpts |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.kpts |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.encut |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.encut |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.xc |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.xc |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.atoms |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.load_file |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.load_file_iter |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_outcar |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp._read_xml |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp._xml_calc |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp._xml_calc |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_ibz_k_points |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_kpt |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_eigenvalues |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_fermi_level |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_homo_lumo |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_homo_lumo_by_spin |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_occupation_numbers |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_spin_polarized |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_number_of_spins |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_number_of_bands |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_number_of_electrons |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_k_point_weights |
|
2 |
2 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_dos |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_version |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_version |
|
7 |
5 |
0 |
|
28.57% |
| ase / calculators / vasp / vasp.py |
Vasp.get_number_of_iterations |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_number_of_iterations |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_number_of_ionic_steps |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_stress |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_ldau |
|
29 |
29 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_xc_functional |
|
5 |
5 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_energy |
|
16 |
16 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_forces |
|
14 |
14 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_fermi |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_dipole |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_mag |
|
13 |
13 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp._read_magnetic_moments |
|
12 |
1 |
0 |
|
91.67% |
| ase / calculators / vasp / vasp.py |
Vasp._read_magnetic_moment |
|
7 |
1 |
0 |
|
85.71% |
| ase / calculators / vasp / vasp.py |
Vasp.read_nbands |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_convergence |
|
29 |
8 |
0 |
|
72.41% |
| ase / calculators / vasp / vasp.py |
Vasp.read_k_point_weights |
|
10 |
10 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_relaxed |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_spinpol |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.strip_warnings |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.txt |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
Vasp.txt |
|
3 |
1 |
0 |
|
66.67% |
| ase / calculators / vasp / vasp.py |
Vasp.get_number_of_grid_points |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_pseudo_density |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_pseudo_wavefunction |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_bz_k_points |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.read_vib_freq |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp._read_massweighted_hessian_xml |
|
32 |
32 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_vibrations |
|
6 |
6 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
Vasp.get_nonselfconsistent_energies |
|
11 |
11 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp.py |
check_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
check_cell |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
check_pbc |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
check_atoms_type |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
(no function) |
|
125 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp2.py |
Vasp2.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp2.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
get_vasp_version |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspChargeDensity.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspChargeDensity.is_spin_polarized |
|
3 |
3 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspChargeDensity._read_chg |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspChargeDensity.read |
|
46 |
25 |
0 |
|
45.65% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspChargeDensity._write_chg |
|
17 |
17 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspChargeDensity.write |
|
33 |
33 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspDos.__init__ |
|
12 |
12 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspDos._set_efermi |
|
7 |
7 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspDos._get_efermi |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspDos._get_energy |
|
1 |
1 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspDos.site_dos |
|
8 |
8 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspDos._get_dos |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspDos._get_integrated_dos |
|
4 |
4 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
VaspDos.read_doscar |
|
22 |
22 |
0 |
|
0.00% |
| ase / calculators / vasp / vasp_auxiliary.py |
(no function) |
|
24 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp_data.py |
(no function) |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vdwcorrection.py |
get_logging_file_descriptor |
|
8 |
6 |
0 |
|
25.00% |
| ase / calculators / vdwcorrection.py |
vdWTkatchenko09prl.__init__ |
|
26 |
5 |
0 |
|
80.77% |
| ase / calculators / vdwcorrection.py |
vdWTkatchenko09prl.implemented_properties |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vdwcorrection.py |
vdWTkatchenko09prl.calculation_required |
|
6 |
4 |
0 |
|
33.33% |
| ase / calculators / vdwcorrection.py |
vdWTkatchenko09prl.calculate |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / vdwcorrection.py |
vdWTkatchenko09prl.update |
|
95 |
8 |
0 |
|
91.58% |
| ase / calculators / vdwcorrection.py |
vdWTkatchenko09prl.damping |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / vdwcorrection.py |
calculate_ts09_polarizability |
|
12 |
0 |
0 |
|
100.00% |
| ase / calculators / vdwcorrection.py |
TS09Polarizability.__call__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vdwcorrection.py |
(no function) |
|
26 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.cellpar |
|
2 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.ascell |
|
3 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.new |
|
12 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.fromcellpar |
|
3 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.get_bravais_lattice |
|
4 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.bandpath |
|
10 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.uncomplete |
|
5 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.complete |
|
2 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.copy |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.mask |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.rank |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.orthorhombic |
|
2 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.lengths |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.angles |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.__array__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.__bool__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.volume |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.handedness |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.scaled_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.cartesian_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.reciprocal |
|
3 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.normal |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.normals |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.area |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.areas |
|
1 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.__repr__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.niggli_reduce |
|
4 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.minkowski_reduce |
|
4 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.permute_axes |
|
3 |
0 |
0 |
|
100.00% |
| ase / cell.py |
Cell.standard_form |
|
19 |
1 |
0 |
|
94.74% |
| ase / cell.py |
(no function) |
|
48 |
0 |
0 |
|
100.00% |
| ase / cli / __init__.py |
(no function) |
|
0 |
0 |
0 |
|
100.00% |
| ase / cli / band_structure.py |
read_band_structure |
|
6 |
1 |
0 |
|
83.33% |
| ase / cli / band_structure.py |
main |
|
8 |
1 |
0 |
|
87.50% |
| ase / cli / band_structure.py |
CLICommand.add_arguments |
|
3 |
0 |
0 |
|
100.00% |
| ase / cli / band_structure.py |
CLICommand.run |
|
1 |
0 |
0 |
|
100.00% |
| ase / cli / band_structure.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / cli / build.py |
CLICommand.add_arguments |
|
16 |
0 |
0 |
|
100.00% |
| ase / cli / build.py |
CLICommand.run |
|
28 |
12 |
0 |
|
57.14% |
| ase / cli / build.py |
build_molecule |
|
41 |
29 |
0 |
|
29.27% |
| ase / cli / build.py |
build_bulk |
|
8 |
1 |
0 |
|
87.50% |
| ase / cli / build.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / cli / complete.py |
match |
|
1 |
1 |
0 |
|
0.00% |
| ase / cli / complete.py |
complete |
|
32 |
32 |
0 |
|
0.00% |
| ase / cli / complete.py |
main |
|
7 |
7 |
0 |
|
0.00% |
| ase / cli / complete.py |
(no function) |
|
7 |
0 |
2 |
|
100.00% |
| ase / cli / completion.py |
CLICommand.add_arguments |
|
1 |
0 |
0 |
|
100.00% |
| ase / cli / completion.py |
CLICommand.run |
|
2 |
2 |
0 |
|
0.00% |
| ase / cli / completion.py |
update |
|
31 |
7 |
0 |
|
77.42% |
| ase / cli / completion.py |
update.Subparser.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / cli / completion.py |
update.Subparser.add_argument |
|
1 |
0 |
0 |
|
100.00% |
| ase / cli / completion.py |
update.Subparser.add_argument_group |
|
1 |
1 |
0 |
|
0.00% |
| ase / cli / completion.py |
update.Subparser.add_mutually_exclusive_group |
|
1 |
1 |
0 |
|
0.00% |
| ase / cli / completion.py |
(no function) |
|
11 |
0 |
3 |
|
100.00% |
| ase / cli / convert.py |
CLICommand.add_arguments |
|
15 |
0 |
0 |
|
100.00% |
| ase / cli / convert.py |
CLICommand.run |
|
41 |
17 |
0 |
|
58.54% |
| ase / cli / convert.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / cli / db.py |
CLICommand.add_arguments |
|
31 |
0 |
0 |
|
100.00% |
| ase / cli / db.py |
CLICommand.run |
|
2 |
0 |
0 |
|
100.00% |
| ase / cli / db.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / cli / diff.py |
CLICommand.add_arguments |
|
11 |
0 |
0 |
|
100.00% |
| ase / cli / diff.py |
CLICommand.run |
|
10 |
3 |
0 |
|
70.00% |
| ase / cli / diff.py |
CLICommand.diff |
|
58 |
9 |
0 |
|
84.48% |
| ase / cli / diff.py |
CLICommand.diff.header_fmt |
|
1 |
1 |
0 |
|
0.00% |
| ase / cli / diff.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / cli / dimensionality.py |
CLICommand.add_arguments |
|
4 |
0 |
0 |
|
100.00% |
| ase / cli / dimensionality.py |
CLICommand.run |
|
28 |
0 |
0 |
|
100.00% |
| ase / cli / dimensionality.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / cli / exec.py |
CLICommand.add_arguments |
|
7 |
0 |
0 |
|
100.00% |
| ase / cli / exec.py |
CLICommand.run |
|
20 |
2 |
0 |
|
90.00% |
| ase / cli / exec.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / cli / find.py |
CLICommand.add_arguments |
|
6 |
0 |
0 |
|
100.00% |
| ase / cli / find.py |
CLICommand.run |
|
1 |
1 |
0 |
|
0.00% |
| ase / cli / find.py |
main |
|
12 |
12 |
0 |
|
0.00% |
| ase / cli / find.py |
allpaths |
|
15 |
15 |
0 |
|
0.00% |
| ase / cli / find.py |
check |
|
28 |
28 |
0 |
|
0.00% |
| ase / cli / find.py |
check.FakeDB.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / cli / find.py |
check.FakeDB._read_json |
|
1 |
1 |
0 |
|
0.00% |
| ase / cli / find.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / cli / info.py |
CLICommand.add_arguments |
|
4 |
0 |
0 |
|
100.00% |
| ase / cli / info.py |
CLICommand.run |
|
14 |
2 |
0 |
|
85.71% |
| ase / cli / info.py |
print_file_info |
|
25 |
8 |
0 |
|
68.00% |
| ase / cli / info.py |
print_info |
|
6 |
0 |
0 |
|
100.00% |
| ase / cli / info.py |
print_formats |
|
16 |
0 |
0 |
|
100.00% |
| ase / cli / info.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / cli / main.py |
main |
|
48 |
12 |
0 |
|
75.00% |
| ase / cli / main.py |
Formatter._fill_text |
|
12 |
12 |
0 |
|
0.00% |
| ase / cli / main.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / cli / nebplot.py |
CLICommand.add_arguments |
|
6 |
0 |
0 |
|
100.00% |
| ase / cli / nebplot.py |
CLICommand.run |
|
9 |
9 |
0 |
|
0.00% |
| ase / cli / nebplot.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / cli / reciprocal.py |
plot_reciprocal_cell |
|
5 |
1 |
0 |
|
80.00% |
| ase / cli / reciprocal.py |
read_object |
|
7 |
2 |
0 |
|
71.43% |
| ase / cli / reciprocal.py |
obj2bandpath |
|
19 |
8 |
0 |
|
57.89% |
| ase / cli / reciprocal.py |
CLICommand.add_arguments |
|
3 |
0 |
0 |
|
100.00% |
| ase / cli / reciprocal.py |
CLICommand.run |
|
3 |
0 |
0 |
|
100.00% |
| ase / cli / reciprocal.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / cli / run.py |
CLICommand.add_arguments |
|
3 |
0 |
0 |
|
100.00% |
| ase / cli / run.py |
CLICommand.add_more_arguments |
|
13 |
0 |
0 |
|
100.00% |
| ase / cli / run.py |
CLICommand.run |
|
3 |
0 |
0 |
|
100.00% |
| ase / cli / run.py |
Runner.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / cli / run.py |
Runner.parse |
|
2 |
0 |
0 |
|
100.00% |
| ase / cli / run.py |
Runner.run |
|
8 |
1 |
0 |
|
87.50% |
| ase / cli / run.py |
Runner.calculate |
|
11 |
1 |
0 |
|
90.91% |
| ase / cli / run.py |
Runner.build |
|
10 |
2 |
0 |
|
80.00% |
| ase / cli / run.py |
Runner.set_calculator |
|
6 |
1 |
0 |
|
83.33% |
| ase / cli / run.py |
Runner.calculate_once |
|
8 |
0 |
0 |
|
100.00% |
| ase / cli / run.py |
Runner.optimize |
|
18 |
5 |
0 |
|
72.22% |
| ase / cli / run.py |
Runner.eos |
|
27 |
0 |
0 |
|
100.00% |
| ase / cli / run.py |
Runner.get_filename |
|
7 |
1 |
0 |
|
85.71% |
| ase / cli / run.py |
str2dict |
|
17 |
12 |
0 |
|
29.41% |
| ase / cli / run.py |
str2dict.myeval |
|
5 |
5 |
0 |
|
0.00% |
| ase / cli / run.py |
(no function) |
|
22 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
field_specs_on_conditions |
|
12 |
3 |
0 |
|
75.00% |
| ase / cli / template.py |
summary_functions_on_conditions |
|
3 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
header_alias |
|
16 |
4 |
0 |
|
75.00% |
| ase / cli / template.py |
prec_round |
|
6 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
get_field_data |
|
43 |
3 |
0 |
|
93.02% |
| ase / cli / template.py |
rmsd |
|
2 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
energy_delta |
|
3 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
parse_field_specs |
|
24 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
MapFormatter.format_field |
|
4 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
TableFormat.__init__ |
|
20 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
Table.__init__ |
|
12 |
2 |
0 |
|
83.33% |
| ase / cli / template.py |
Table.make |
|
6 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
Table.make_header |
|
5 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
Table.make_summary |
|
1 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
Table.make_body |
|
10 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
slice_split |
|
4 |
0 |
0 |
|
100.00% |
| ase / cli / template.py |
(no function) |
|
29 |
0 |
0 |
|
100.00% |
| ase / cli / ulm.py |
CLICommand.add_arguments |
|
5 |
0 |
0 |
|
100.00% |
| ase / cli / ulm.py |
CLICommand.run |
|
7 |
7 |
0 |
|
0.00% |
| ase / cli / ulm.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / cluster / __init__.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / cluster / base.py |
ClusterBase.get_layer_distance |
|
79 |
40 |
0 |
|
49.37% |
| ase / cluster / base.py |
ClusterBase.miller_to_direction |
|
4 |
0 |
0 |
|
100.00% |
| ase / cluster / base.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / cluster / cluster.py |
Cluster.copy |
|
7 |
0 |
0 |
|
100.00% |
| ase / cluster / cluster.py |
Cluster.get_surfaces |
|
3 |
3 |
0 |
|
0.00% |
| ase / cluster / cluster.py |
Cluster.get_layers |
|
12 |
12 |
0 |
|
0.00% |
| ase / cluster / cluster.py |
Cluster.get_diameter |
|
15 |
15 |
0 |
|
0.00% |
| ase / cluster / cluster.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / cluster / compounds.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / cluster / cubic.py |
SimpleCubicFactory.get_lattice_constant |
|
4 |
1 |
0 |
|
75.00% |
| ase / cluster / cubic.py |
SimpleCubicFactory.set_basis |
|
5 |
1 |
0 |
|
80.00% |
| ase / cluster / cubic.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / cluster / decahedron.py |
Decahedron |
|
28 |
2 |
0 |
|
92.86% |
| ase / cluster / decahedron.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / cluster / factory.py |
ClusterFactory.__call__ |
|
25 |
7 |
0 |
|
72.00% |
| ase / cluster / factory.py |
ClusterFactory.make_cluster |
|
28 |
1 |
0 |
|
96.43% |
| ase / cluster / factory.py |
ClusterFactory.set_atomic_numbers |
|
23 |
16 |
0 |
|
30.43% |
| ase / cluster / factory.py |
ClusterFactory.set_lattice_size |
|
22 |
2 |
0 |
|
90.91% |
| ase / cluster / factory.py |
ClusterFactory.set_surfaces_layers |
|
18 |
1 |
0 |
|
94.44% |
| ase / cluster / factory.py |
ClusterFactory.get_resiproc_basis |
|
2 |
0 |
0 |
|
100.00% |
| ase / cluster / factory.py |
cross |
|
1 |
0 |
0 |
|
100.00% |
| ase / cluster / factory.py |
GCD |
|
3 |
0 |
0 |
|
100.00% |
| ase / cluster / factory.py |
reduce_miller |
|
9 |
3 |
0 |
|
66.67% |
| ase / cluster / factory.py |
(no function) |
|
20 |
0 |
0 |
|
100.00% |
| ase / cluster / hexagonal.py |
HexagonalFactory.get_lattice_constant |
|
4 |
4 |
0 |
|
0.00% |
| ase / cluster / hexagonal.py |
HexagonalFactory.set_basis |
|
13 |
5 |
0 |
|
61.54% |
| ase / cluster / hexagonal.py |
HexagonalFactory.set_surfaces_layers |
|
7 |
1 |
0 |
|
85.71% |
| ase / cluster / hexagonal.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / cluster / icosahedron.py |
Icosahedron |
|
53 |
1 |
0 |
|
98.11% |
| ase / cluster / icosahedron.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / cluster / octahedron.py |
Octahedron |
|
13 |
3 |
0 |
|
76.92% |
| ase / cluster / octahedron.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / cluster / util.py |
get_element_info |
|
12 |
4 |
0 |
|
66.67% |
| ase / cluster / util.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / cluster / wulff.py |
wulff_construction |
|
91 |
48 |
0 |
|
47.25% |
| ase / cluster / wulff.py |
make_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / cluster / wulff.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata.calculator_class |
|
4 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata.define_code |
|
2 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata._description |
|
5 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata.description |
|
1 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata.is_legacy_fileio |
|
2 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata.is_generic_fileio |
|
2 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata.is_calculator_oldbase |
|
2 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata.is_base_calculator |
|
2 |
0 |
0 |
|
100.00% |
| ase / codes.py |
CodeMetadata.calculator_type |
|
10 |
1 |
0 |
|
90.00% |
| ase / codes.py |
CodeMetadata.profile |
|
10 |
10 |
0 |
|
0.00% |
| ase / codes.py |
CodeMetadata._config_description |
|
21 |
15 |
0 |
|
28.57% |
| ase / codes.py |
register_codes |
|
36 |
0 |
0 |
|
100.00% |
| ase / codes.py |
register_codes.reg |
|
2 |
0 |
0 |
|
100.00% |
| ase / codes.py |
list_codes |
|
11 |
2 |
0 |
|
81.82% |
| ase / codes.py |
(no function) |
|
22 |
0 |
6 |
|
100.00% |
| ase / collections / __init__.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection.__getitem__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection.has |
|
2 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection.__iter__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection.__str__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection.__repr__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / collections / collection.py |
Collection.names |
|
2 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection.data |
|
2 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
Collection._read |
|
11 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
(no function) |
|
16 |
0 |
0 |
|
100.00% |
| ase / collections / create.py |
dcdft |
|
28 |
28 |
0 |
|
0.00% |
| ase / collections / create.py |
g2 |
|
9 |
9 |
0 |
|
0.00% |
| ase / collections / create.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / config.py |
ASEEnvDeprecationWarning.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / config.py |
Config.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / config.py |
Config.__init__.argv_converter |
|
1 |
1 |
0 |
|
0.00% |
| ase / config.py |
Config._env |
|
3 |
1 |
0 |
|
66.67% |
| ase / config.py |
Config.__iter__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / config.py |
Config.__getitem__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / config.py |
Config.__len__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / config.py |
Config.check_calculators |
|
29 |
29 |
0 |
|
0.00% |
| ase / config.py |
Config.check_calculators.tickmark |
|
1 |
1 |
0 |
|
0.00% |
| ase / config.py |
Config.print_header |
|
7 |
1 |
0 |
|
85.71% |
| ase / config.py |
Config.as_dict |
|
1 |
1 |
0 |
|
0.00% |
| ase / config.py |
Config._read_paths |
|
1 |
0 |
0 |
|
100.00% |
| ase / config.py |
Config.read |
|
10 |
0 |
0 |
|
100.00% |
| ase / config.py |
(no function) |
|
23 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
dict2constraint |
|
6 |
1 |
0 |
|
83.33% |
| ase / constraints.py |
slice2enlist |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
constrained_indices |
|
7 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixConstraint.index_shuffle |
|
1 |
1 |
0 |
|
0.00% |
| ase / constraints.py |
FixConstraint.repeat |
|
2 |
2 |
0 |
|
0.00% |
| ase / constraints.py |
FixConstraint.get_removed_dof |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixConstraint.adjust_positions |
|
0 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixConstraint.adjust_momenta |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixConstraint.adjust_forces |
|
0 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixConstraint.copy |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixConstraint.todict |
|
0 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
IndexedConstraint.__init__ |
|
16 |
2 |
0 |
|
87.50% |
| ase / constraints.py |
IndexedConstraint.index_shuffle |
|
8 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
IndexedConstraint.get_indices |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
IndexedConstraint.repeat |
|
14 |
1 |
0 |
|
92.86% |
| ase / constraints.py |
IndexedConstraint.delete_atoms |
|
8 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixAtoms.get_removed_dof |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixAtoms.adjust_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixAtoms.adjust_forces |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixAtoms.__repr__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixAtoms.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixCom.get_removed_dof |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixCom.adjust_positions |
|
5 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixCom.adjust_momenta |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixCom.adjust_forces |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixCom.todict |
|
1 |
1 |
0 |
|
0.00% |
| ase / constraints.py |
FixSubsetCom.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixSubsetCom.todict |
|
1 |
1 |
0 |
|
0.00% |
| ase / constraints.py |
ints2string |
|
3 |
1 |
0 |
|
66.67% |
| ase / constraints.py |
FixBondLengths.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixBondLengths.get_removed_dof |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixBondLengths.adjust_positions |
|
22 |
2 |
0 |
|
90.91% |
| ase / constraints.py |
FixBondLengths.adjust_momenta |
|
22 |
1 |
0 |
|
95.45% |
| ase / constraints.py |
FixBondLengths.adjust_forces |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixBondLengths.initialize_bond_lengths |
|
4 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixBondLengths.get_indices |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixBondLengths.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixBondLengths.index_shuffle |
|
9 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixBondLength |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.__init__ |
|
4 |
1 |
0 |
|
75.00% |
| ase / constraints.py |
FixLinearTriatomic.get_removed_dof |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.n_ind |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.m_ind |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.o_ind |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.initialize |
|
17 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.adjust_positions |
|
21 |
1 |
0 |
|
95.24% |
| ase / constraints.py |
FixLinearTriatomic.adjust_momenta |
|
16 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.adjust_forces |
|
18 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.redistribute_forces_optimization |
|
9 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.redistribute_forces_md |
|
22 |
1 |
0 |
|
95.45% |
| ase / constraints.py |
FixLinearTriatomic.get_slices |
|
4 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.set_slices |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.initialize_bond_lengths |
|
5 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.get_indices |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixLinearTriatomic.index_shuffle |
|
9 |
1 |
0 |
|
88.89% |
| ase / constraints.py |
FixedMode.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedMode.get_removed_dof |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedMode.adjust_positions |
|
4 |
4 |
0 |
|
0.00% |
| ase / constraints.py |
FixedMode.adjust_forces |
|
2 |
2 |
0 |
|
0.00% |
| ase / constraints.py |
FixedMode.index_shuffle |
|
7 |
7 |
0 |
|
0.00% |
| ase / constraints.py |
FixedMode.get_indices |
|
1 |
1 |
0 |
|
0.00% |
| ase / constraints.py |
FixedMode.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedMode.__repr__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / constraints.py |
_normalize |
|
4 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedPlane.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedPlane.adjust_positions |
|
2 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedPlane.adjust_forces |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedPlane.get_removed_dof |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedPlane.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedPlane.__repr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
_projection |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedLine.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedLine.adjust_positions |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedLine.adjust_forces |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixedLine.get_removed_dof |
|
1 |
0 |
0 |
|
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FixedLine.__repr__ |
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FixedLine.todict |
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| ase / constraints.py |
FixCartesian.__init__ |
|
2 |
0 |
0 |
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100.00% |
| ase / constraints.py |
FixCartesian.get_removed_dof |
|
1 |
0 |
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FixCartesian.adjust_positions |
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FixCartesian.todict |
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FixCartesian.__repr__ |
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| ase / constraints.py |
FixScaled.__init__ |
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| ase / constraints.py |
FixScaled.get_removed_dof |
|
1 |
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100.00% |
| ase / constraints.py |
FixScaled.adjust_positions |
|
5 |
0 |
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FixScaled.adjust_forces |
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4 |
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FixScaled.todict |
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| ase / constraints.py |
FixScaled.__repr__ |
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| ase / constraints.py |
FixInternals.__init__ |
|
22 |
8 |
0 |
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63.64% |
| ase / constraints.py |
FixInternals.get_removed_dof |
|
1 |
1 |
0 |
|
0.00% |
| ase / constraints.py |
FixInternals.initialize |
|
17 |
2 |
0 |
|
88.24% |
| ase / constraints.py |
FixInternals.get_bondcombo |
|
2 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixInternals.get_subconstraint |
|
9 |
1 |
0 |
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88.89% |
| ase / constraints.py |
FixInternals.shuffle_definitions |
|
12 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixInternals.shuffle_combos |
|
16 |
0 |
0 |
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100.00% |
| ase / constraints.py |
FixInternals.index_shuffle |
|
11 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixInternals.get_indices |
|
7 |
0 |
0 |
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100.00% |
| ase / constraints.py |
FixInternals.todict |
|
1 |
0 |
0 |
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100.00% |
| ase / constraints.py |
FixInternals.adjust_positions |
|
14 |
4 |
0 |
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71.43% |
| ase / constraints.py |
FixInternals.adjust_forces |
|
40 |
0 |
0 |
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100.00% |
| ase / constraints.py |
FixInternals.__repr__ |
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2 |
2 |
0 |
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0.00% |
| ase / constraints.py |
FixInternals.FixInternalsBase.__init__ |
|
9 |
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100.00% |
| ase / constraints.py |
FixInternals.FixInternalsBase.finalize_jacobian |
|
6 |
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| ase / constraints.py |
FixInternals.FixInternalsBase.finalize_positions |
|
4 |
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| ase / constraints.py |
FixInternals.FixInternalsBase.adjust_forces |
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| ase / constraints.py |
FixInternals.FixBondCombo.get_jacobian |
|
3 |
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| ase / constraints.py |
FixInternals.FixBondCombo.setup_jacobian |
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1 |
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| ase / constraints.py |
FixInternals.FixBondCombo.adjust_positions |
|
5 |
0 |
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| ase / constraints.py |
FixInternals.FixBondCombo.get_value |
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1 |
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100.00% |
| ase / constraints.py |
FixInternals.FixBondCombo.__repr__ |
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| ase / constraints.py |
FixInternals.FixBondLengthAlt.__init__ |
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4 |
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0 |
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| ase / constraints.py |
FixInternals.FixBondLengthAlt.get_value |
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1 |
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100.00% |
| ase / constraints.py |
FixInternals.FixBondLengthAlt.__repr__ |
|
1 |
1 |
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| ase / constraints.py |
FixInternals.FixAngle.__init__ |
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4 |
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100.00% |
| ase / constraints.py |
FixInternals.FixAngle.gather_vectors |
|
3 |
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| ase / constraints.py |
FixInternals.FixAngle.get_jacobian |
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3 |
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| ase / constraints.py |
FixInternals.FixAngle.setup_jacobian |
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1 |
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| ase / constraints.py |
FixInternals.FixAngle.adjust_positions |
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4 |
0 |
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| ase / constraints.py |
FixInternals.FixAngle.get_value |
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1 |
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| ase / constraints.py |
FixInternals.FixAngle.__repr__ |
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1 |
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| ase / constraints.py |
FixInternals.FixDihedral.__init__ |
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| ase / constraints.py |
FixInternals.FixDihedral.gather_vectors |
|
4 |
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| ase / constraints.py |
FixInternals.FixDihedral.get_jacobian |
|
3 |
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| ase / constraints.py |
FixInternals.FixDihedral.setup_jacobian |
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1 |
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| ase / constraints.py |
FixInternals.FixDihedral.adjust_positions |
|
4 |
0 |
0 |
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100.00% |
| ase / constraints.py |
FixInternals.FixDihedral.get_value |
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1 |
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|
100.00% |
| ase / constraints.py |
FixInternals.FixDihedral.__repr__ |
|
1 |
1 |
0 |
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0.00% |
| ase / constraints.py |
FixParametricRelations.__init__ |
|
16 |
3 |
0 |
|
81.25% |
| ase / constraints.py |
FixParametricRelations.from_expressions |
|
43 |
3 |
0 |
|
93.02% |
| ase / constraints.py |
FixParametricRelations.expressions |
|
25 |
4 |
0 |
|
84.00% |
| ase / constraints.py |
FixParametricRelations.todict |
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1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixParametricRelations.__repr__ |
|
9 |
2 |
0 |
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77.78% |
| ase / constraints.py |
FixScaledParametricRelations.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixScaledParametricRelations.adjust_contravariant |
|
4 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixScaledParametricRelations.adjust_positions |
|
2 |
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| ase / constraints.py |
FixScaledParametricRelations.adjust_B |
|
4 |
0 |
0 |
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100.00% |
| ase / constraints.py |
FixScaledParametricRelations.adjust_momenta |
|
1 |
1 |
0 |
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| ase / constraints.py |
FixScaledParametricRelations.adjust_forces |
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7 |
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| ase / constraints.py |
FixScaledParametricRelations.todict |
|
3 |
0 |
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| ase / constraints.py |
FixCartesianParametricRelations.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixCartesianParametricRelations.adjust_contravariant |
|
3 |
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0 |
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100.00% |
| ase / constraints.py |
FixCartesianParametricRelations.adjust_positions |
|
3 |
0 |
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100.00% |
| ase / constraints.py |
FixCartesianParametricRelations.adjust_momenta |
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3 |
3 |
0 |
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| ase / constraints.py |
FixCartesianParametricRelations.adjust_forces |
|
4 |
1 |
0 |
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75.00% |
| ase / constraints.py |
FixCartesianParametricRelations.adjust_cell |
|
3 |
1 |
0 |
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66.67% |
| ase / constraints.py |
FixCartesianParametricRelations.adjust_stress |
|
6 |
1 |
0 |
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83.33% |
| ase / constraints.py |
Hookean.__init__ |
|
14 |
4 |
0 |
|
71.43% |
| ase / constraints.py |
Hookean.get_removed_dof |
|
1 |
1 |
0 |
|
0.00% |
| ase / constraints.py |
Hookean.todict |
|
13 |
13 |
0 |
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0.00% |
| ase / constraints.py |
Hookean.adjust_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
Hookean.adjust_momenta |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
Hookean.adjust_forces |
|
25 |
8 |
0 |
|
68.00% |
| ase / constraints.py |
Hookean.adjust_potential_energy |
|
18 |
4 |
0 |
|
77.78% |
| ase / constraints.py |
Hookean.get_indices |
|
6 |
4 |
0 |
|
33.33% |
| ase / constraints.py |
Hookean.index_shuffle |
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18 |
2 |
0 |
|
88.89% |
| ase / constraints.py |
Hookean.__repr__ |
|
5 |
5 |
0 |
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0.00% |
| ase / constraints.py |
ExternalForce.__init__ |
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2 |
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0 |
|
100.00% |
| ase / constraints.py |
ExternalForce.get_removed_dof |
|
1 |
1 |
0 |
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0.00% |
| ase / constraints.py |
ExternalForce.adjust_positions |
|
1 |
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0 |
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100.00% |
| ase / constraints.py |
ExternalForce.adjust_forces |
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3 |
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ExternalForce.adjust_potential_energy |
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2 |
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ExternalForce.index_shuffle |
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ExternalForce.__repr__ |
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| ase / constraints.py |
ExternalForce.todict |
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| ase / constraints.py |
MirrorForce.__init__ |
|
4 |
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0 |
|
100.00% |
| ase / constraints.py |
MirrorForce.adjust_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
MirrorForce.adjust_forces |
|
21 |
2 |
0 |
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90.48% |
| ase / constraints.py |
MirrorForce.index_shuffle |
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8 |
8 |
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| ase / constraints.py |
MirrorForce.__repr__ |
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| ase / constraints.py |
MirrorForce.todict |
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| ase / constraints.py |
MirrorTorque.__init__ |
|
4 |
0 |
0 |
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100.00% |
| ase / constraints.py |
MirrorTorque.adjust_positions |
|
1 |
0 |
0 |
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100.00% |
| ase / constraints.py |
MirrorTorque.adjust_forces |
|
32 |
2 |
0 |
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93.75% |
| ase / constraints.py |
MirrorTorque.index_shuffle |
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7 |
7 |
0 |
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| ase / constraints.py |
MirrorTorque.__repr__ |
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| ase / constraints.py |
MirrorTorque.todict |
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| ase / constraints.py |
FixSymmetry.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixSymmetry.adjust_cell |
|
12 |
3 |
0 |
|
75.00% |
| ase / constraints.py |
FixSymmetry.adjust_positions |
|
5 |
1 |
0 |
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80.00% |
| ase / constraints.py |
FixSymmetry.adjust_forces |
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1 |
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0 |
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100.00% |
| ase / constraints.py |
FixSymmetry.adjust_stress |
|
3 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
FixSymmetry.index_shuffle |
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11 |
1 |
0 |
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90.91% |
| ase / constraints.py |
FixSymmetry.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / constraints.py |
(no function) |
|
234 |
0 |
0 |
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100.00% |
| ase / data / __init__.py |
(no function) |
|
15 |
0 |
0 |
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100.00% |
| ase / data / cccbdb_ip.py |
(no function) |
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1 |
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|
100.00% |
| ase / data / cohesive_energies.py |
(no function) |
|
3 |
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100.00% |
| ase / data / colors.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / data / dbh24.py |
create_dbh24_system |
|
6 |
6 |
0 |
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0.00% |
| ase / data / dbh24.py |
get_dbh24_magmoms |
|
3 |
3 |
0 |
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0.00% |
| ase / data / dbh24.py |
get_dbh24_charge |
|
3 |
3 |
0 |
|
0.00% |
| ase / data / dbh24.py |
get_dbh24_Vf |
|
3 |
3 |
0 |
|
0.00% |
| ase / data / dbh24.py |
get_dbh24_Vb |
|
3 |
3 |
0 |
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0.00% |
| ase / data / dbh24.py |
get_dbh24_initial_states |
|
3 |
3 |
0 |
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0.00% |
| ase / data / dbh24.py |
get_dbh24_final_states |
|
3 |
3 |
0 |
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0.00% |
| ase / data / dbh24.py |
get_dbh24_tst |
|
3 |
3 |
0 |
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0.00% |
| ase / data / dbh24.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / data / extra_molecules.py |
(no function) |
|
2 |
0 |
0 |
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100.00% |
| ase / data / g2.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / data / g2_1.py |
get_ionization_energy |
|
7 |
7 |
0 |
|
0.00% |
| ase / data / g2_1.py |
get_atomization_energy |
|
10 |
10 |
0 |
|
0.00% |
| ase / data / g2_1.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / data / g2_2.py |
(no function) |
|
14 |
1 |
0 |
|
92.86% |
| ase / data / isotopes.py |
download_isotope_data |
|
5 |
5 |
0 |
|
0.00% |
| ase / data / isotopes.py |
parse_isotope_data |
|
14 |
0 |
0 |
|
100.00% |
| ase / data / isotopes.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
PubchemData.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
PubchemData.get_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
PubchemData.get_pubchem_data |
|
1 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
search_pubchem_raw |
|
13 |
13 |
0 |
|
0.00% |
| ase / data / pubchem.py |
parse_pubchem_raw |
|
25 |
1 |
0 |
|
96.00% |
| ase / data / pubchem.py |
analyze_input |
|
13 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
available_conformer_search |
|
13 |
13 |
0 |
|
0.00% |
| ase / data / pubchem.py |
pubchem_search |
|
4 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
pubchem_conformer_search |
|
3 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
pubchem_atoms_search |
|
1 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
pubchem_atoms_conformer_search |
|
3 |
0 |
0 |
|
100.00% |
| ase / data / pubchem.py |
(no function) |
|
21 |
0 |
0 |
|
100.00% |
| ase / data / s22.py |
create_s22_system |
|
9 |
5 |
0 |
|
44.44% |
| ase / data / s22.py |
identify_s22_sys |
|
18 |
11 |
0 |
|
38.89% |
| ase / data / s22.py |
get_s22x5_id |
|
3 |
3 |
0 |
|
0.00% |
| ase / data / s22.py |
get_s22_number |
|
2 |
2 |
0 |
|
0.00% |
| ase / data / s22.py |
get_interaction_energy_cc |
|
2 |
2 |
0 |
|
0.00% |
| ase / data / s22.py |
get_interaction_energy_s22 |
|
2 |
2 |
0 |
|
0.00% |
| ase / data / s22.py |
get_interaction_energy_s22x5 |
|
16 |
16 |
0 |
|
0.00% |
| ase / data / s22.py |
get_name |
|
4 |
4 |
0 |
|
0.00% |
| ase / data / s22.py |
get_number_of_dimer_atoms |
|
2 |
2 |
0 |
|
0.00% |
| ase / data / s22.py |
get_s22x5_distance |
|
7 |
7 |
0 |
|
0.00% |
| ase / data / s22.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / data / vdw.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / data / vdw_alvarez.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / __init__.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
DBApp.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
DBApp.__init__.frontpage |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
DBApp.add_project |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
DBApp.run_db |
|
3 |
3 |
0 |
|
0.00% |
| ase / db / app.py |
new_app |
|
18 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
new_app.search |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
new_app.update |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
new_app.row |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
new_app.atoms |
|
17 |
1 |
0 |
|
94.12% |
| ase / db / app.py |
new_app.gui |
|
5 |
5 |
0 |
|
0.00% |
| ase / db / app.py |
new_app.test |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / app.py |
new_app.robots |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / app.py |
main |
|
2 |
2 |
0 |
|
0.00% |
| ase / db / app.py |
(no function) |
|
15 |
0 |
2 |
|
100.00% |
| ase / db / cli.py |
count_keys |
|
8 |
0 |
0 |
|
100.00% |
| ase / db / cli.py |
main |
|
190 |
87 |
0 |
|
54.21% |
| ase / db / cli.py |
main.out |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / cli.py |
row2str |
|
22 |
4 |
0 |
|
81.82% |
| ase / db / cli.py |
no_progressbar |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / cli.py |
check_jsmol |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / cli.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / db / convert.py |
convert |
|
30 |
30 |
0 |
|
0.00% |
| ase / db / convert.py |
main |
|
7 |
7 |
0 |
|
0.00% |
| ase / db / convert.py |
(no function) |
|
7 |
0 |
2 |
|
100.00% |
| ase / db / core.py |
KeyDescription.__init__ |
|
11 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
KeyDescription.__repr__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / db / core.py |
KeyDescription.__eq__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / core.py |
KeyDescription.__lt__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
get_key_descriptions |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
now |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
check |
|
16 |
1 |
0 |
|
93.75% |
| ase / db / core.py |
str_represents |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
connect |
|
37 |
16 |
0 |
|
56.76% |
| ase / db / core.py |
lock |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
lock.new_method |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
convert_str_to_int_float_bool_or_str |
|
8 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
parse_selection |
|
61 |
11 |
0 |
|
81.97% |
| ase / db / core.py |
Database.__init__ |
|
9 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
Database.metadata |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / core.py |
Database.write |
|
6 |
1 |
0 |
|
83.33% |
| ase / db / core.py |
Database._write |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
Database.reserve |
|
13 |
7 |
0 |
|
46.15% |
| ase / db / core.py |
Database.reserve.Fake.todict |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / core.py |
Database.reserve.Fake.check_state |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / core.py |
Database.__delitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / core.py |
Database.get_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
Database.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
Database.get |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
Database.select |
|
11 |
3 |
0 |
|
72.73% |
| ase / db / core.py |
Database.count |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
Database.__len__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / core.py |
Database.update |
|
34 |
4 |
0 |
|
88.24% |
| ase / db / core.py |
Database.delete |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / core.py |
time_string_to_float |
|
11 |
11 |
0 |
|
0.00% |
| ase / db / core.py |
float_to_time_string |
|
8 |
0 |
0 |
|
100.00% |
| ase / db / core.py |
object_to_bytes |
|
9 |
1 |
0 |
|
88.89% |
| ase / db / core.py |
bytes_to_object |
|
6 |
1 |
0 |
|
83.33% |
| ase / db / core.py |
o2b |
|
21 |
2 |
0 |
|
90.48% |
| ase / db / core.py |
b2o |
|
23 |
1 |
0 |
|
95.65% |
| ase / db / core.py |
(no function) |
|
72 |
0 |
0 |
|
100.00% |
| ase / db / jsondb.py |
JSONDatabase.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / jsondb.py |
JSONDatabase.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / jsondb.py |
JSONDatabase._write |
|
36 |
2 |
0 |
|
94.44% |
| ase / db / jsondb.py |
JSONDatabase._read_json |
|
16 |
3 |
0 |
|
81.25% |
| ase / db / jsondb.py |
JSONDatabase._write_json |
|
15 |
1 |
0 |
|
93.33% |
| ase / db / jsondb.py |
JSONDatabase.delete |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / jsondb.py |
JSONDatabase._get_row |
|
7 |
2 |
0 |
|
71.43% |
| ase / db / jsondb.py |
JSONDatabase._select |
|
54 |
6 |
0 |
|
88.89% |
| ase / db / jsondb.py |
JSONDatabase._select.f |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / jsondb.py |
JSONDatabase.metadata |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / jsondb.py |
JSONDatabase.metadata |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / jsondb.py |
JSONDatabase.get_all_key_names |
|
8 |
0 |
0 |
|
100.00% |
| ase / db / jsondb.py |
(no function) |
|
24 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.__init__ |
|
11 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.get_search_template |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.get_row_template |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.get_table_template |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.handle_query |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.row_to_dict |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.uid_to_row |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.dummyproject |
|
6 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.dummyproject.DummyDatabase.select |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / project.py |
DatabaseProject.dummyproject.DummyDatabase.get_all_key_names |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
DatabaseProject.load_db_as_ase_project |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / project.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
FancyDict.__getattr__ |
|
6 |
2 |
0 |
|
66.67% |
| ase / db / row.py |
FancyDict.__dir__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / row.py |
atoms2dict |
|
29 |
3 |
0 |
|
89.66% |
| ase / db / row.py |
AtomsRow.__init__ |
|
18 |
1 |
0 |
|
94.44% |
| ase / db / row.py |
AtomsRow.__contains__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.__iter__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / row.py |
AtomsRow.get |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.key_value_pairs |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.count_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.__setitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.__str__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.constraints |
|
12 |
2 |
0 |
|
83.33% |
| ase / db / row.py |
AtomsRow.data |
|
6 |
1 |
0 |
|
83.33% |
| ase / db / row.py |
AtomsRow.natoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.formula |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.symbols |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.fmax |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.constrained_forces |
|
11 |
1 |
0 |
|
90.91% |
| ase / db / row.py |
AtomsRow.smax |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.mass |
|
3 |
1 |
0 |
|
66.67% |
| ase / db / row.py |
AtomsRow.volume |
|
6 |
1 |
0 |
|
83.33% |
| ase / db / row.py |
AtomsRow.charge |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / row.py |
AtomsRow.toatoms |
|
14 |
1 |
0 |
|
92.86% |
| ase / db / row.py |
row2dct |
|
42 |
3 |
0 |
|
92.86% |
| ase / db / row.py |
(no function) |
|
52 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
float_if_not_none |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.encode |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.decode |
|
5 |
1 |
0 |
|
80.00% |
| ase / db / sqlite.py |
SQLite3Database.blob |
|
9 |
1 |
0 |
|
88.89% |
| ase / db / sqlite.py |
SQLite3Database.deblob |
|
10 |
1 |
0 |
|
90.00% |
| ase / db / sqlite.py |
SQLite3Database._connect |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.__enter__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.__exit__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.managed_connection |
|
10 |
1 |
0 |
|
90.00% |
| ase / db / sqlite.py |
SQLite3Database._initialize |
|
29 |
5 |
0 |
|
82.76% |
| ase / db / sqlite.py |
SQLite3Database._write |
|
62 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database._update |
|
29 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.get_last_id |
|
6 |
1 |
0 |
|
83.33% |
| ase / db / sqlite.py |
SQLite3Database._get_row |
|
9 |
3 |
0 |
|
66.67% |
| ase / db / sqlite.py |
SQLite3Database._convert_tuple_to_row |
|
49 |
8 |
0 |
|
83.67% |
| ase / db / sqlite.py |
SQLite3Database._old2new |
|
11 |
6 |
0 |
|
45.45% |
| ase / db / sqlite.py |
SQLite3Database.create_select_statement |
|
67 |
17 |
0 |
|
74.63% |
| ase / db / sqlite.py |
SQLite3Database._select |
|
51 |
8 |
0 |
|
84.31% |
| ase / db / sqlite.py |
SQLite3Database.get_offset_string |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.count |
|
6 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.analyse |
|
2 |
2 |
0 |
|
0.00% |
| ase / db / sqlite.py |
SQLite3Database.delete |
|
6 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database._delete |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.vacuum |
|
5 |
1 |
0 |
|
80.00% |
| ase / db / sqlite.py |
SQLite3Database.metadata |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.metadata |
|
8 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database._get_external_table_names |
|
6 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database._external_table_exists |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database._create_table_if_not_exists |
|
14 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.delete_external_table |
|
10 |
1 |
0 |
|
90.00% |
| ase / db / sqlite.py |
SQLite3Database._convert_to_recognized_types |
|
5 |
1 |
0 |
|
80.00% |
| ase / db / sqlite.py |
SQLite3Database._insert_in_external_table |
|
18 |
4 |
0 |
|
77.78% |
| ase / db / sqlite.py |
SQLite3Database._guess_type |
|
13 |
1 |
0 |
|
92.31% |
| ase / db / sqlite.py |
SQLite3Database._get_value_type_of_table |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database._read_external_table |
|
6 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
SQLite3Database.get_all_key_names |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / sqlite.py |
(no function) |
|
67 |
0 |
5 |
|
100.00% |
| ase / db / table.py |
get_sql_columns |
|
23 |
0 |
0 |
|
100.00% |
| ase / db / table.py |
plural |
|
3 |
3 |
0 |
|
0.00% |
| ase / db / table.py |
cut |
|
3 |
3 |
0 |
|
0.00% |
| ase / db / table.py |
cutlist |
|
3 |
1 |
0 |
|
66.67% |
| ase / db / table.py |
Table.__init__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / db / table.py |
Table.select |
|
17 |
0 |
0 |
|
100.00% |
| ase / db / table.py |
Table.format |
|
9 |
0 |
0 |
|
100.00% |
| ase / db / table.py |
Table.write |
|
18 |
3 |
0 |
|
83.33% |
| ase / db / table.py |
Table.write_csv |
|
4 |
0 |
0 |
|
100.00% |
| ase / db / table.py |
Row.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / db / table.py |
Row.set_columns |
|
8 |
0 |
0 |
|
100.00% |
| ase / db / table.py |
Row.format |
|
21 |
4 |
0 |
|
80.95% |
| ase / db / table.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / db / web.py |
Session.__init__ |
|
14 |
2 |
0 |
|
85.71% |
| ase / db / web.py |
Session.__str__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / db / web.py |
Session.get |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / web.py |
Session.update |
|
28 |
16 |
0 |
|
42.86% |
| ase / db / web.py |
Session.row1 |
|
1 |
0 |
0 |
|
100.00% |
| ase / db / web.py |
Session.row2 |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / web.py |
Session.paginate |
|
25 |
4 |
0 |
|
84.00% |
| ase / db / web.py |
Session.create_table |
|
18 |
6 |
0 |
|
66.67% |
| ase / db / web.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / dependencies.py |
format_dependency |
|
15 |
0 |
0 |
|
100.00% |
| ase / dependencies.py |
all_dependencies |
|
2 |
0 |
0 |
|
100.00% |
| ase / dependencies.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / dft / __init__.py |
get_distribution_moment |
|
9 |
1 |
0 |
|
88.89% |
| ase / dft / __init__.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / band_structure.py |
(no function) |
|
7 |
2 |
0 |
|
71.43% |
| ase / dft / bandgap.py |
get_band_gap |
|
6 |
6 |
0 |
|
0.00% |
| ase / dft / bandgap.py |
GapInfo.__post_init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / dft / bandgap.py |
GapInfo.fromcalc |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / bandgap.py |
GapInfo.gap |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bandgap.py |
GapInfo.direct_gap |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bandgap.py |
GapInfo.is_metallic |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bandgap.py |
GapInfo.gap_is_direct |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bandgap.py |
GapInfo.description |
|
20 |
3 |
0 |
|
85.00% |
| ase / dft / bandgap.py |
GapInfo.description.skn |
|
5 |
0 |
0 |
|
100.00% |
| ase / dft / bandgap.py |
bandgap |
|
23 |
5 |
0 |
|
78.26% |
| ase / dft / bandgap.py |
_bandgap |
|
35 |
2 |
0 |
|
94.29% |
| ase / dft / bandgap.py |
find_gap |
|
7 |
0 |
0 |
|
100.00% |
| ase / dft / bandgap.py |
(no function) |
|
22 |
0 |
0 |
|
100.00% |
| ase / dft / bee.py |
ensemble |
|
2 |
0 |
0 |
|
100.00% |
| ase / dft / bee.py |
BEEFEnsemble.__init__ |
|
24 |
3 |
0 |
|
87.50% |
| ase / dft / bee.py |
BEEFEnsemble.get_ensemble_energies |
|
20 |
0 |
0 |
|
100.00% |
| ase / dft / bee.py |
BEEFEnsemble.get_beefvdw_ensemble_coefs |
|
12 |
0 |
0 |
|
100.00% |
| ase / dft / bee.py |
BEEFEnsemble.get_mbeef_ensemble_coefs |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / bee.py |
BEEFEnsemble.get_mbeefvdw_ensemble_coefs |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / bee.py |
BEEFEnsemble.eigendecomposition |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / bee.py |
BEEFEnsemble.write |
|
9 |
2 |
0 |
|
77.78% |
| ase / dft / bee.py |
readbee |
|
7 |
2 |
0 |
|
71.43% |
| ase / dft / bee.py |
BEEF_Ensemble |
|
3 |
3 |
0 |
|
0.00% |
| ase / dft / bee.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
bz_vertices |
|
16 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
FlatPlot.new_axes |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
FlatPlot.adjust_view |
|
8 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
FlatPlot.draw_arrow |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
FlatPlot.label_options |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
FlatPlot.view |
|
1 |
1 |
0 |
|
0.00% |
| ase / dft / bz.py |
SpacePlot.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
SpacePlot.__init__.Arrow3D.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
SpacePlot.__init__.Arrow3D.draw |
|
4 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
SpacePlot.__init__.Arrow3D.do_3d_projection |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
SpacePlot.new_axes |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
SpacePlot.draw_arrow |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
SpacePlot.adjust_view |
|
13 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
SpacePlot.label_options |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / bz.py |
normalize_name |
|
11 |
7 |
0 |
|
36.36% |
| ase / dft / bz.py |
bz_plot |
|
72 |
2 |
0 |
|
97.22% |
| ase / dft / bz.py |
bz_index |
|
10 |
1 |
0 |
|
90.00% |
| ase / dft / bz.py |
(no function) |
|
28 |
0 |
0 |
|
100.00% |
| ase / dft / dos.py |
DOS.__init__ |
|
27 |
7 |
0 |
|
74.07% |
| ase / dft / dos.py |
DOS.get_energies |
|
1 |
1 |
0 |
|
0.00% |
| ase / dft / dos.py |
DOS.delta |
|
2 |
2 |
0 |
|
0.00% |
| ase / dft / dos.py |
DOS.get_dos |
|
14 |
14 |
0 |
|
0.00% |
| ase / dft / dos.py |
linear_tetrahedron_integration |
|
18 |
2 |
0 |
|
88.89% |
| ase / dft / dos.py |
lti_dos |
|
15 |
1 |
0 |
|
93.33% |
| ase / dft / dos.py |
lti_dos1 |
|
45 |
1 |
0 |
|
97.78% |
| ase / dft / dos.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
monkhorst_pack |
|
4 |
1 |
0 |
|
75.00% |
| ase / dft / kpoints.py |
get_monkhorst_pack_size_and_offset |
|
14 |
2 |
0 |
|
85.71% |
| ase / dft / kpoints.py |
mindistance2monkhorstpack |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
_mindistance2monkhorstpack |
|
9 |
2 |
0 |
|
77.78% |
| ase / dft / kpoints.py |
_mindistance2monkhorstpack.check |
|
2 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
_mindistance2monkhorstpack.generate_mpgrids |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
get_monkhorst_shape |
|
2 |
2 |
0 |
|
0.00% |
| ase / dft / kpoints.py |
kpoint_convert |
|
6 |
1 |
0 |
|
83.33% |
| ase / dft / kpoints.py |
parse_path_string |
|
5 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
resolve_kpt_path_string |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
resolve_custom_points |
|
36 |
3 |
0 |
|
91.67% |
| ase / dft / kpoints.py |
resolve_custom_points.looks_like_single_kpoint |
|
7 |
1 |
0 |
|
85.71% |
| ase / dft / kpoints.py |
resolve_custom_points.name_generator |
|
5 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
normalize_special_points |
|
8 |
2 |
0 |
|
75.00% |
| ase / dft / kpoints.py |
BandPath.__init__ |
|
17 |
3 |
0 |
|
82.35% |
| ase / dft / kpoints.py |
BandPath.cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.icell |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.kpts |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.special_points |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.path |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.transform |
|
2 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.interpolate |
|
7 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath._scale |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.__repr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.cartesian_kpts |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.__iter__ |
|
5 |
5 |
0 |
|
0.00% |
| ase / dft / kpoints.py |
BandPath.__getitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / dft / kpoints.py |
BandPath.get_linear_kpoint_axis |
|
5 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath._find_special_point_indices |
|
12 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
BandPath.plot |
|
16 |
1 |
0 |
|
93.75% |
| ase / dft / kpoints.py |
BandPath.free_electron_band_structure |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
bandpath |
|
2 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
paths2kpts |
|
34 |
3 |
0 |
|
91.18% |
| ase / dft / kpoints.py |
find_bandpath_kinks |
|
9 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
labels_from_kpts |
|
16 |
16 |
0 |
|
0.00% |
| ase / dft / kpoints.py |
indices_to_axis_coords |
|
12 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
get_special_points |
|
6 |
2 |
0 |
|
66.67% |
| ase / dft / kpoints.py |
monkhorst_pack_interpolate |
|
14 |
0 |
0 |
|
100.00% |
| ase / dft / kpoints.py |
(no function) |
|
63 |
0 |
2 |
|
100.00% |
| ase / dft / pars_beefvdw.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / pars_mbeef.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / pars_mbeefvdw.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
STM.__init__ |
|
11 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
STM.calculate_ldos |
|
36 |
2 |
0 |
|
94.44% |
| ase / dft / stm.py |
STM.write |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
STM.get_averaged_current |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
STM.scan |
|
14 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
STM.scan2 |
|
14 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
STM.linescan |
|
14 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
STM.pointcurrent |
|
15 |
15 |
0 |
|
0.00% |
| ase / dft / stm.py |
STM.sts |
|
7 |
7 |
0 |
|
0.00% |
| ase / dft / stm.py |
STM.find_current |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
dos2current |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
interpolate |
|
8 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
find_height |
|
10 |
2 |
0 |
|
80.00% |
| ase / dft / stm.py |
delta |
|
2 |
2 |
0 |
|
0.00% |
| ase / dft / stm.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
silent |
|
0 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
gram_schmidt |
|
4 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
lowdin |
|
2 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
neighbor_k_search |
|
6 |
1 |
0 |
|
83.33% |
| ase / dft / wannier.py |
calculate_weights |
|
18 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
steepest_descent |
|
10 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
md_min |
|
25 |
3 |
0 |
|
88.00% |
| ase / dft / wannier.py |
rotation_from_projection |
|
18 |
1 |
0 |
|
94.44% |
| ase / dft / wannier.py |
search_for_gamma_point |
|
4 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
scdm |
|
12 |
12 |
0 |
|
0.00% |
| ase / dft / wannier.py |
arbitrary_s_orbitals |
|
15 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
init_orbitals |
|
14 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
square_modulus_of_Z_diagonal |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
get_kklst |
|
20 |
2 |
0 |
|
90.00% |
| ase / dft / wannier.py |
get_invkklst |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
choose_states |
|
29 |
19 |
0 |
|
34.48% |
| ase / dft / wannier.py |
get_eigenvalues |
|
8 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
CalcData.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
CalcData.nbands |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
get_calcdata |
|
6 |
1 |
0 |
|
83.33% |
| ase / dft / wannier.py |
Wannier.__init__ |
|
29 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.kpt_kc |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.Ndir |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.Nk |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.new_Z |
|
8 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.unitcell_cc |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.U_kww |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.C_kul |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.initialize |
|
19 |
8 |
0 |
|
57.89% |
| ase / dft / wannier.py |
Wannier.save |
|
2 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.update |
|
9 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.get_optimal_nwannier |
|
24 |
24 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_centers |
|
4 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.get_radii |
|
2 |
2 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_spreads |
|
4 |
4 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_spectral_weight |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.get_pdos |
|
8 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.translate |
|
3 |
3 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.translate_to_cell |
|
3 |
3 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.translate_all_to_cell |
|
5 |
5 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.distances |
|
8 |
8 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier._get_hopping |
|
6 |
6 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_hopping |
|
1 |
1 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_hamiltonian |
|
3 |
3 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_hamiltonian_kpoint |
|
13 |
13 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_function |
|
20 |
20 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.write_cube |
|
14 |
14 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.localize |
|
1 |
1 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_functional_value |
|
7 |
3 |
0 |
|
57.14% |
| ase / dft / wannier.py |
Wannier.get_gradients |
|
46 |
46 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier.get_gradients.variance_term_computer |
|
2 |
2 |
0 |
|
0.00% |
| ase / dft / wannier.py |
Wannier._spread_contributions |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannier.py |
Wannier.step |
|
24 |
24 |
0 |
|
0.00% |
| ase / dft / wannier.py |
(no function) |
|
76 |
0 |
0 |
|
100.00% |
| ase / dft / wannierstate.py |
random_orthogonal_matrix |
|
7 |
0 |
0 |
|
100.00% |
| ase / dft / wannierstate.py |
_empty |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannierstate.py |
WannierSpec.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / dft / wannierstate.py |
WannierSpec._zeros |
|
1 |
0 |
0 |
|
100.00% |
| ase / dft / wannierstate.py |
WannierSpec.bloch |
|
8 |
0 |
0 |
|
100.00% |
| ase / dft / wannierstate.py |
WannierSpec.random |
|
8 |
8 |
0 |
|
0.00% |
| ase / dft / wannierstate.py |
WannierSpec.initial_orbitals |
|
2 |
2 |
0 |
|
0.00% |
| ase / dft / wannierstate.py |
WannierSpec.initial_wannier |
|
2 |
2 |
0 |
|
0.00% |
| ase / dft / wannierstate.py |
WannierSpec.scdm |
|
9 |
9 |
0 |
|
0.00% |
| ase / dft / wannierstate.py |
WannierState.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / dft / wannierstate.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / eos.py |
taylor |
|
2 |
0 |
0 |
|
100.00% |
| ase / eos.py |
murnaghan |
|
2 |
0 |
0 |
|
100.00% |
| ase / eos.py |
birch |
|
2 |
0 |
0 |
|
100.00% |
| ase / eos.py |
birchmurnaghan |
|
3 |
0 |
0 |
|
100.00% |
| ase / eos.py |
check_birchmurnaghan |
|
9 |
9 |
0 |
|
0.00% |
| ase / eos.py |
pouriertarantola |
|
4 |
0 |
0 |
|
100.00% |
| ase / eos.py |
vinet |
|
3 |
0 |
0 |
|
100.00% |
| ase / eos.py |
antonschmidt |
|
2 |
2 |
0 |
|
0.00% |
| ase / eos.py |
p3 |
|
2 |
0 |
0 |
|
100.00% |
| ase / eos.py |
parabola |
|
1 |
0 |
0 |
|
100.00% |
| ase / eos.py |
EquationOfState.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / eos.py |
EquationOfState.fit |
|
36 |
2 |
0 |
|
94.44% |
| ase / eos.py |
EquationOfState.getplotdata |
|
7 |
7 |
0 |
|
0.00% |
| ase / eos.py |
EquationOfState.plot |
|
9 |
9 |
0 |
|
0.00% |
| ase / eos.py |
EquationOfState.fit_sjeos |
|
14 |
1 |
0 |
|
92.86% |
| ase / eos.py |
plot |
|
16 |
16 |
0 |
|
0.00% |
| ase / eos.py |
calculate_eos |
|
23 |
1 |
0 |
|
95.65% |
| ase / eos.py |
CLICommand.add_arguments |
|
3 |
0 |
0 |
|
100.00% |
| ase / eos.py |
CLICommand.run |
|
23 |
23 |
0 |
|
0.00% |
| ase / eos.py |
(no function) |
|
27 |
0 |
0 |
|
100.00% |
| ase / filters.py |
OptimizableFilter.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
OptimizableFilter.get_x |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
OptimizableFilter.set_x |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
OptimizableFilter.get_gradient |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
OptimizableFilter._use_force_consistent_energy |
|
5 |
2 |
0 |
|
60.00% |
| ase / filters.py |
OptimizableFilter.get_value |
|
2 |
0 |
0 |
|
100.00% |
| ase / filters.py |
OptimizableFilter.ndofs |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
OptimizableFilter.iterimages |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.__init__ |
|
12 |
2 |
0 |
|
83.33% |
| ase / filters.py |
Filter.iterimages |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.get_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.get_pbc |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.set_positions |
|
3 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.get_momenta |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.set_momenta |
|
3 |
3 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_atomic_numbers |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.set_atomic_numbers |
|
3 |
3 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_tags |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.set_tags |
|
3 |
3 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_forces |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.get_stress |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_stresses |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_masses |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_potential_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.get_chemical_symbols |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_initial_magnetic_moments |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.get_calculator |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.calc |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.get_celldisp |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.has |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
Filter.__getitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
Filter.__ase_optimizable__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
StrainFilter.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / filters.py |
StrainFilter.get_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
StrainFilter.set_positions |
|
4 |
0 |
0 |
|
100.00% |
| ase / filters.py |
StrainFilter.get_forces |
|
2 |
0 |
0 |
|
100.00% |
| ase / filters.py |
StrainFilter.has |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
StrainFilter.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
UnitCellFilter.__init__ |
|
22 |
4 |
0 |
|
81.82% |
| ase / filters.py |
UnitCellFilter.deform_grad |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
UnitCellFilter.get_positions |
|
6 |
0 |
0 |
|
100.00% |
| ase / filters.py |
UnitCellFilter.set_positions |
|
7 |
0 |
0 |
|
100.00% |
| ase / filters.py |
UnitCellFilter.get_potential_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / filters.py |
UnitCellFilter.get_forces |
|
21 |
2 |
0 |
|
90.48% |
| ase / filters.py |
UnitCellFilter.get_stress |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
UnitCellFilter.has |
|
1 |
1 |
0 |
|
0.00% |
| ase / filters.py |
UnitCellFilter.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / filters.py |
FrechetCellFilter.__init__ |
|
9 |
0 |
0 |
|
100.00% |
| ase / filters.py |
FrechetCellFilter.get_positions |
|
4 |
0 |
0 |
|
100.00% |
| ase / filters.py |
FrechetCellFilter.set_positions |
|
4 |
0 |
0 |
|
100.00% |
| ase / filters.py |
FrechetCellFilter.get_forces |
|
31 |
2 |
0 |
|
93.55% |
| ase / filters.py |
ExpCellFilter.__init__ |
|
8 |
1 |
0 |
|
87.50% |
| ase / filters.py |
ExpCellFilter.get_forces |
|
34 |
3 |
0 |
|
91.18% |
| ase / filters.py |
(no function) |
|
74 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__init__ |
|
14 |
1 |
0 |
|
92.86% |
| ase / formula.py |
Formula.convert |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.count |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.reduce |
|
2 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.stoichiometry |
|
9 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.format |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__format__ |
|
45 |
2 |
0 |
|
95.56% |
| ase / formula.py |
Formula.from_dict |
|
7 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.from_list |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__contains__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__eq__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__add__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__radd__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / formula.py |
Formula.__mul__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__rmul__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__divmod__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__rdivmod__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / formula.py |
Formula.__mod__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / formula.py |
Formula.__rmod__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / formula.py |
Formula.__floordiv__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / formula.py |
Formula.__rfloordiv__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / formula.py |
Formula.__iter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula._tree_iter |
|
10 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__str__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula.__repr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula._reduce |
|
7 |
0 |
0 |
|
100.00% |
| ase / formula.py |
Formula._tostr |
|
9 |
0 |
0 |
|
100.00% |
| ase / formula.py |
dict2str |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
parse |
|
8 |
0 |
0 |
|
100.00% |
| ase / formula.py |
parse2 |
|
28 |
1 |
0 |
|
96.43% |
| ase / formula.py |
strip_number |
|
3 |
0 |
0 |
|
100.00% |
| ase / formula.py |
tree2str |
|
11 |
3 |
0 |
|
72.73% |
| ase / formula.py |
count_tree |
|
11 |
0 |
0 |
|
100.00% |
| ase / formula.py |
periodic_table_order |
|
1 |
0 |
0 |
|
100.00% |
| ase / formula.py |
formula_hill |
|
5 |
5 |
0 |
|
0.00% |
| ase / formula.py |
formula_metal |
|
5 |
5 |
0 |
|
0.00% |
| ase / formula.py |
(no function) |
|
49 |
0 |
0 |
|
100.00% |
| ase / ga / __init__.py |
ase_ga_deprecated |
|
7 |
0 |
0 |
|
100.00% |
| ase / ga / __init__.py |
ase_ga_deprecated.__getattr__ |
|
6 |
6 |
0 |
|
0.00% |
| ase / ga / __init__.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / ga / convergence.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / cutandsplicepairing.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / data.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / element_crossovers.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / element_mutations.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / multiprocessingrun.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / offspring_creator.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / ofp_comparator.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / parallellocalrun.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / particle_comparator.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / particle_crossovers.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / particle_mutations.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / pbs_queue_run.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / population.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / relax_attaches.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / slab_operators.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / soft_mutation.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / standard_comparators.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / standardmutations.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / startgenerator.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / utilities.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / geometry / __init__.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
get_max_containing_cell_length |
|
4 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
get_max_volume_estimate |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.__init__ |
|
8 |
3 |
0 |
|
62.50% |
| ase / geometry / analysis.py |
Analysis._get_slice |
|
8 |
3 |
0 |
|
62.50% |
| ase / geometry / analysis.py |
Analysis.images |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.images |
|
3 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.images |
|
1 |
1 |
0 |
|
0.00% |
| ase / geometry / analysis.py |
Analysis.nImages |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.nl |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis._get_all_x |
|
7 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.all_bonds |
|
3 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.all_angles |
|
15 |
1 |
0 |
|
93.33% |
| ase / geometry / analysis.py |
Analysis.all_dihedrals |
|
25 |
3 |
0 |
|
88.00% |
| ase / geometry / analysis.py |
Analysis.adjacency_matrix |
|
5 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.distance_matrix |
|
5 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.unique_bonds |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis._filter_unique |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.clear_cache |
|
1 |
1 |
0 |
|
0.00% |
| ase / geometry / analysis.py |
Analysis.unique_angles |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.unique_dihedrals |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis._get_symbol_idxs |
|
3 |
1 |
0 |
|
66.67% |
| ase / geometry / analysis.py |
Analysis._idxTuple2SymbolTuple |
|
1 |
1 |
0 |
|
0.00% |
| ase / geometry / analysis.py |
Analysis.get_bonds |
|
14 |
14 |
0 |
|
0.00% |
| ase / geometry / analysis.py |
Analysis.get_angles |
|
20 |
2 |
0 |
|
90.00% |
| ase / geometry / analysis.py |
Analysis.get_dihedrals |
|
13 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.get_bond_value |
|
1 |
1 |
0 |
|
0.00% |
| ase / geometry / analysis.py |
Analysis.get_angle_value |
|
1 |
1 |
0 |
|
0.00% |
| ase / geometry / analysis.py |
Analysis.get_dihedral_value |
|
1 |
1 |
0 |
|
0.00% |
| ase / geometry / analysis.py |
Analysis.get_values |
|
22 |
22 |
0 |
|
0.00% |
| ase / geometry / analysis.py |
Analysis.get_max_volume_estimate |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
Analysis.get_rdf |
|
31 |
22 |
0 |
|
29.03% |
| ase / geometry / analysis.py |
(no function) |
|
51 |
0 |
0 |
|
100.00% |
| ase / geometry / bravais_type_engine.py |
lattice_loop |
|
20 |
2 |
0 |
|
90.00% |
| ase / geometry / bravais_type_engine.py |
find_niggli_ops |
|
19 |
3 |
0 |
|
84.21% |
| ase / geometry / bravais_type_engine.py |
find_all_niggli_ops |
|
13 |
1 |
0 |
|
92.31% |
| ase / geometry / bravais_type_engine.py |
generate_niggli_op_table |
|
12 |
2 |
0 |
|
83.33% |
| ase / geometry / bravais_type_engine.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / geometry / cell.py |
unit_vector |
|
2 |
0 |
0 |
|
100.00% |
| ase / geometry / cell.py |
angle |
|
1 |
1 |
0 |
|
0.00% |
| ase / geometry / cell.py |
cell_to_cellpar |
|
14 |
1 |
0 |
|
92.86% |
| ase / geometry / cell.py |
cellpar_to_cell |
|
43 |
4 |
0 |
|
90.70% |
| ase / geometry / cell.py |
metric_from_cell |
|
2 |
2 |
0 |
|
0.00% |
| ase / geometry / cell.py |
complete_cell |
|
15 |
0 |
0 |
|
100.00% |
| ase / geometry / cell.py |
is_orthorhombic |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / cell.py |
orthorhombic |
|
3 |
3 |
0 |
|
0.00% |
| ase / geometry / cell.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / __init__.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / bond_generator.py |
get_bond_list |
|
10 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / bond_generator.py |
next_bond |
|
13 |
1 |
0 |
|
92.31% |
| ase / geometry / dimensionality / bond_generator.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / disjoint_set.py |
DisjointSet.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / disjoint_set.py |
DisjointSet._compress |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / disjoint_set.py |
DisjointSet.union |
|
13 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / disjoint_set.py |
DisjointSet.find |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / disjoint_set.py |
DisjointSet.find_all |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / disjoint_set.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
f |
|
4 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
calculate_score |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
reduced_histogram |
|
2 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
build_dimtype |
|
2 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
build_kinterval |
|
3 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
merge_intervals |
|
11 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
build_kintervals |
|
28 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
analyze_kintervals |
|
4 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
orthogonal_basis |
|
16 |
1 |
0 |
|
93.75% |
| ase / geometry / dimensionality / isolation.py |
select_cutoff |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
traverse_graph |
|
9 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
build_supercomponent |
|
13 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
select_chain_rotation |
|
13 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
isolate_chain |
|
20 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
construct_inplane_basis |
|
17 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
isolate_monolayer |
|
13 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
isolate_bulk |
|
4 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
isolate_cluster |
|
4 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
isolate_components |
|
18 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
dot_product |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
cross_product |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
subtract |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
rank_increase |
|
13 |
1 |
0 |
|
92.31% |
| ase / geometry / dimensionality / rank_determination.py |
bfs |
|
20 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
traverse_component_graphs |
|
8 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
build_adjacency_list |
|
7 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
get_dimensionality_histogram |
|
4 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
merge_mutual_visits |
|
18 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
RDA.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
RDA.insert_bond |
|
5 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
RDA.check |
|
11 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
RDA.get_components |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / rank_determination.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / topology_scaling.py |
TSA.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / topology_scaling.py |
TSA.insert_bond |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / topology_scaling.py |
TSA._get_component_dimensionalities |
|
10 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / topology_scaling.py |
TSA.check |
|
5 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / topology_scaling.py |
TSA.get_components |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / topology_scaling.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / geometry / distance.py |
distance |
|
14 |
0 |
0 |
|
100.00% |
| ase / geometry / distance.py |
distance.align |
|
8 |
0 |
0 |
|
100.00% |
| ase / geometry / distance.py |
distance.dd |
|
16 |
0 |
0 |
|
100.00% |
| ase / geometry / distance.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
translate_pretty |
|
9 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
wrap_positions |
|
18 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
get_layers |
|
13 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
naive_find_mic |
|
5 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
general_find_mic |
|
12 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
find_mic |
|
19 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
conditional_find_mic |
|
8 |
1 |
0 |
|
87.50% |
| ase / geometry / geometry.py |
get_angles |
|
7 |
1 |
0 |
|
85.71% |
| ase / geometry / geometry.py |
get_angles_derivatives |
|
12 |
1 |
0 |
|
91.67% |
| ase / geometry / geometry.py |
get_dihedrals |
|
13 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
get_dihedrals_derivatives |
|
19 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
get_distances |
|
19 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
get_distances_derivatives |
|
7 |
1 |
0 |
|
85.71% |
| ase / geometry / geometry.py |
get_duplicate_atoms |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
permute_axes |
|
7 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
(no function) |
|
21 |
0 |
0 |
|
100.00% |
| ase / geometry / minkowski_reduction.py |
CycleChecker.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / geometry / minkowski_reduction.py |
CycleChecker.add_site |
|
5 |
0 |
0 |
|
100.00% |
| ase / geometry / minkowski_reduction.py |
reduction_gauss |
|
12 |
1 |
0 |
|
91.67% |
| ase / geometry / minkowski_reduction.py |
relevant_vectors_2D |
|
4 |
0 |
0 |
|
100.00% |
| ase / geometry / minkowski_reduction.py |
closest_vector |
|
15 |
1 |
0 |
|
93.33% |
| ase / geometry / minkowski_reduction.py |
reduction_full |
|
21 |
1 |
0 |
|
95.24% |
| ase / geometry / minkowski_reduction.py |
is_minkowski_reduced |
|
19 |
0 |
0 |
|
100.00% |
| ase / geometry / minkowski_reduction.py |
minkowski_reduce |
|
36 |
1 |
0 |
|
97.22% |
| ase / geometry / minkowski_reduction.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / geometry / rdf.py |
get_rdf |
|
42 |
1 |
0 |
|
97.62% |
| ase / geometry / rdf.py |
check_cell_and_r_max |
|
10 |
0 |
0 |
|
100.00% |
| ase / geometry / rdf.py |
get_recommended_r_max |
|
9 |
0 |
0 |
|
100.00% |
| ase / geometry / rdf.py |
get_containing_cell_length |
|
2 |
0 |
0 |
|
100.00% |
| ase / geometry / rdf.py |
get_volume_estimate |
|
1 |
0 |
0 |
|
100.00% |
| ase / geometry / rdf.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / gui / __init__.py |
(no function) |
|
0 |
0 |
0 |
|
100.00% |
| ase / gui / add.py |
AddAtoms.__init__ |
|
24 |
1 |
0 |
|
95.83% |
| ase / gui / add.py |
AddAtoms.__init__.choose_file |
|
6 |
6 |
0 |
|
0.00% |
| ase / gui / add.py |
AddAtoms.readfile |
|
12 |
12 |
0 |
|
0.00% |
| ase / gui / add.py |
AddAtoms.get_atoms |
|
17 |
10 |
0 |
|
41.18% |
| ase / gui / add.py |
AddAtoms.getcoords |
|
7 |
3 |
0 |
|
57.14% |
| ase / gui / add.py |
AddAtoms.focus |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / add.py |
AddAtoms.add |
|
16 |
7 |
0 |
|
56.25% |
| ase / gui / add.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / gui / ag.py |
CLICommand.add_arguments |
|
11 |
0 |
0 |
|
100.00% |
| ase / gui / ag.py |
CLICommand.run |
|
35 |
24 |
0 |
|
31.43% |
| ase / gui / ag.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.__init__ |
|
33 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.__init__.get_symbol |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.__init__.set_symbol |
|
4 |
1 |
0 |
|
75.00% |
| ase / gui / atomseditor.py |
AtomsEditor.__init__.GetSetPos.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.__init__.GetSetPos.set_position |
|
5 |
2 |
0 |
|
60.00% |
| ase / gui / atomseditor.py |
AtomsEditor.__init__.GetSetPos.get_position |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.treeview_selection_changed |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.scroll_via_scrollbar |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / atomseditor.py |
AtomsEditor.scroll_via_treeview |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.leave_edit_mode |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.update_table_from_atoms |
|
8 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.get_row_values |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.define_columns_on_widget |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.rowid |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.rownumber |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.set_value |
|
8 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
AtomsEditor.doubleclick |
|
5 |
5 |
0 |
|
0.00% |
| ase / gui / atomseditor.py |
AtomsEditor.edit_field |
|
23 |
1 |
0 |
|
95.65% |
| ase / gui / atomseditor.py |
AtomsEditor.edit_field.apply_change |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / atomseditor.py |
(no function) |
|
29 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.__init__ |
|
30 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.apply_center |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / celleditor.py |
CellEditor.apply_wrap |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / celleditor.py |
CellEditor.apply_vacuum |
|
7 |
7 |
0 |
|
0.00% |
| ase / gui / celleditor.py |
CellEditor.apply_vectors |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.get_vectors |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.get_magnitudes |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.apply_magnitudes |
|
8 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.apply_angles |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.apply_pbc |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.notify_atoms_changed |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / celleditor.py |
CellEditor.update |
|
15 |
3 |
0 |
|
80.00% |
| ase / gui / celleditor.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / gui / clipboard.py |
AtomsClipboard.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / clipboard.py |
AtomsClipboard.get_text |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / clipboard.py |
AtomsClipboard.set_text |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / clipboard.py |
AtomsClipboard.get_atoms |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / clipboard.py |
AtomsClipboard.set_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / clipboard.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / gui / colors.py |
ColorWindow.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / colors.py |
ColorWindow.reset |
|
19 |
0 |
0 |
|
100.00% |
| ase / gui / colors.py |
ColorWindow.change_mnmx |
|
8 |
0 |
0 |
|
100.00% |
| ase / gui / colors.py |
ColorWindow.activate |
|
10 |
0 |
0 |
|
100.00% |
| ase / gui / colors.py |
ColorWindow.toggle |
|
34 |
9 |
0 |
|
73.53% |
| ase / gui / colors.py |
ColorWindow.notify_atoms_changed |
|
5 |
5 |
0 |
|
0.00% |
| ase / gui / colors.py |
ColorWindow.update_colormap |
|
16 |
5 |
0 |
|
68.75% |
| ase / gui / colors.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / gui / constraints.py |
Constraints.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / constraints.py |
Constraints.selected |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / constraints.py |
Constraints.unconstrain |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / constraints.py |
Constraints.clear |
|
4 |
4 |
0 |
|
0.00% |
| ase / gui / constraints.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / defaults.py |
read_defaults |
|
6 |
1 |
0 |
|
83.33% |
| ase / gui / defaults.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / graphs.py |
Graphs.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / graphs.py |
Graphs.plot |
|
12 |
6 |
0 |
|
50.00% |
| ase / gui / graphs.py |
Graphs.save |
|
6 |
6 |
0 |
|
0.00% |
| ase / gui / graphs.py |
make_plot |
|
18 |
18 |
0 |
|
0.00% |
| ase / gui / graphs.py |
(no function) |
|
11 |
0 |
2 |
|
100.00% |
| ase / gui / gui.py |
GUIObservers.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.__init__ |
|
30 |
1 |
0 |
|
96.67% |
| ase / gui / gui.py |
GUI.redo_history |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.undo_history |
|
5 |
1 |
0 |
|
80.00% |
| ase / gui / gui.py |
GUI.update_history |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.clear_history |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.moving |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.run |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.toggle_move_mode |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.toggle_rotate_mode |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.toggle_arrowkey_mode |
|
11 |
5 |
0 |
|
54.55% |
| ase / gui / gui.py |
GUI.arrowkey_hint |
|
10 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.step |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.copy_image |
|
6 |
6 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI._do_zoom |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.zoom |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.scroll_event |
|
7 |
7 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.settings |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.scroll |
|
39 |
39 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.remove_bothersome_key_states |
|
10 |
10 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.delete_selected_atoms |
|
4 |
4 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.really_delete_selected_atoms |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.constraints_window |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.set_selected_atoms |
|
6 |
1 |
0 |
|
83.33% |
| ase / gui / gui.py |
GUI.select_all |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.invert_selection |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.select_constrained_atoms |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.select_immobile_atoms |
|
6 |
6 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.movie |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.plot_graphs |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.pipe |
|
10 |
3 |
0 |
|
70.00% |
| ase / gui / gui.py |
GUI.bad_plot |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.neb |
|
6 |
6 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.bulk_modulus |
|
9 |
9 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.reciprocal |
|
6 |
1 |
0 |
|
83.33% |
| ase / gui / gui.py |
GUI.open |
|
10 |
3 |
0 |
|
70.00% |
| ase / gui / gui.py |
GUI.modify_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.add_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.cell_editor |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.atoms_editor |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.quick_info_window |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.quick_info_window.update |
|
4 |
4 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.surface_window |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.nanoparticle_window |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.nanotube_window |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.new_atoms |
|
9 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.exit |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.new |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.save |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.external_viewer |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.selected_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.wrap_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.clipboard |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.cut_atoms_to_clipboard |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.copy_atoms_to_clipboard |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.paste_atoms_from_clipboard |
|
9 |
1 |
0 |
|
88.89% |
| ase / gui / gui.py |
GUI.paste_atoms_onto_existing |
|
10 |
4 |
0 |
|
60.00% |
| ase / gui / gui.py |
GUI.add_atoms_and_select |
|
9 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.get_menu_data |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.attach |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / gui.py |
GUI.call_observers |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.repeat_poll |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / gui.py |
GUI.repeat_poll.callbackwrapper |
|
8 |
8 |
0 |
|
0.00% |
| ase / gui / gui.py |
webpage |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / gui.py |
(no function) |
|
91 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
History.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
History._is_at_end |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
History._is_at_start |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
History.append_image |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / history.py |
History.cut_tail |
|
3 |
1 |
0 |
|
66.67% |
| ase / gui / history.py |
History.isolate_history |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
History.initialize_history |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
History.insert_image |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / history.py |
History.pop_image |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / history.py |
History.pop_history_item |
|
11 |
4 |
0 |
|
63.64% |
| ase / gui / history.py |
History.redo_history |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
History.undo_history |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
History.update_history |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / history.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / gui / i18n.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.__iter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.get_dynamic |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.set_dynamic |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.scale_radii |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / images.py |
Images.configure_radii |
|
9 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.get_energy |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.get_forces |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.initialize |
|
20 |
3 |
0 |
|
85.00% |
| ase / gui / images.py |
Images.get_radii |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.read |
|
30 |
7 |
0 |
|
76.67% |
| ase / gui / images.py |
Images.repeat_results |
|
25 |
6 |
0 |
|
76.00% |
| ase / gui / images.py |
Images.repeat_results.getresult |
|
9 |
4 |
0 |
|
55.56% |
| ase / gui / images.py |
Images.repeat_unit_cell |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
Images.repeat_images |
|
27 |
8 |
0 |
|
70.37% |
| ase / gui / images.py |
Images.center |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / images.py |
Images.graph |
|
40 |
4 |
0 |
|
90.00% |
| ase / gui / images.py |
Images.graph.d |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / images.py |
Images.graph.a |
|
8 |
8 |
0 |
|
0.00% |
| ase / gui / images.py |
Images.graph.dih |
|
16 |
16 |
0 |
|
0.00% |
| ase / gui / images.py |
Images.write |
|
15 |
15 |
0 |
|
0.00% |
| ase / gui / images.py |
Images.get_atoms |
|
15 |
1 |
0 |
|
93.33% |
| ase / gui / images.py |
Images.delete |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / images.py |
(no function) |
|
34 |
0 |
0 |
|
100.00% |
| ase / gui / modify.py |
ModifyAtoms.__init__ |
|
23 |
2 |
0 |
|
91.30% |
| ase / gui / modify.py |
ModifyAtoms.selection |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / modify.py |
ModifyAtoms.set_element |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / modify.py |
ModifyAtoms.set_tag |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / modify.py |
ModifyAtoms.set_magmom |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / modify.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / gui / movie.py |
Movie.__init__ |
|
25 |
4 |
0 |
|
84.00% |
| ase / gui / movie.py |
Movie.close |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / movie.py |
Movie.click |
|
9 |
9 |
0 |
|
0.00% |
| ase / gui / movie.py |
Movie.new_frame |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / movie.py |
Movie.play |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / movie.py |
Movie.stop |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / movie.py |
Movie.step |
|
12 |
12 |
0 |
|
0.00% |
| ase / gui / movie.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.__init__ |
|
45 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.default_direction_table |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.update_direction_table |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.add_direction |
|
15 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.update_new_direction_and_size_stuff |
|
32 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.update_structure |
|
10 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.update_gui_method |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.wulff_smaller |
|
5 |
5 |
0 |
|
0.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.wulff_larger |
|
5 |
5 |
0 |
|
0.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.row_add |
|
17 |
17 |
0 |
|
0.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.row_delete |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.row_swap_next |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.update_gui_size |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.update_size_natoms |
|
4 |
4 |
0 |
|
0.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.update_size_diameter |
|
6 |
5 |
0 |
|
16.67% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.update |
|
10 |
4 |
0 |
|
60.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.set_structure_data |
|
20 |
9 |
0 |
|
55.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.makeatoms |
|
25 |
3 |
0 |
|
88.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.clearatoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.get_atomic_volume |
|
13 |
2 |
0 |
|
84.62% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.makeinfo |
|
11 |
0 |
0 |
|
100.00% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.apply |
|
7 |
2 |
0 |
|
71.43% |
| ase / gui / nanoparticle.py |
SetupNanoparticle.ok |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / nanoparticle.py |
(no function) |
|
43 |
0 |
0 |
|
100.00% |
| ase / gui / nanotube.py |
SetupNanotube.__init__ |
|
16 |
0 |
0 |
|
100.00% |
| ase / gui / nanotube.py |
SetupNanotube.make |
|
14 |
0 |
0 |
|
100.00% |
| ase / gui / nanotube.py |
SetupNanotube.apply |
|
7 |
1 |
0 |
|
85.71% |
| ase / gui / nanotube.py |
SetupNanotube.ok |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / nanotube.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / gui / observer.py |
Observers.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / observer.py |
Observers.register |
|
6 |
2 |
0 |
|
66.67% |
| ase / gui / observer.py |
Observers.notify |
|
15 |
5 |
0 |
|
66.67% |
| ase / gui / observer.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / pipe.py |
main |
|
18 |
18 |
0 |
|
0.00% |
| ase / gui / pipe.py |
(no function) |
|
3 |
0 |
2 |
|
100.00% |
| ase / gui / quickinfo.py |
info |
|
73 |
22 |
0 |
|
69.86% |
| ase / gui / quickinfo.py |
info.add |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / quickinfo.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / render.py |
Render.__init__ |
|
37 |
0 |
0 |
|
100.00% |
| ase / gui / render.py |
Render.get_guisize |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / render.py |
Render.ok |
|
42 |
11 |
0 |
|
73.81% |
| ase / gui / render.py |
Render.update_outputname |
|
10 |
3 |
0 |
|
70.00% |
| ase / gui / render.py |
Render.get_textures |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / render.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / gui / repeat.py |
Repeat.__init__ |
|
9 |
1 |
0 |
|
88.89% |
| ase / gui / repeat.py |
Repeat.change |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / repeat.py |
Repeat.set_unit_cell |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / repeat.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / rotate.py |
Rotate.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / gui / rotate.py |
Rotate.change |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / rotate.py |
Rotate.update_angles |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / rotate.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / gui / save.py |
save_dialog |
|
42 |
10 |
0 |
|
76.19% |
| ase / gui / save.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / settings.py |
Settings.__init__ |
|
17 |
0 |
0 |
|
100.00% |
| ase / gui / settings.py |
Settings.scale_radii |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / settings.py |
Settings.scale_force_vectors |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / settings.py |
Settings.scale_velocity_vectors |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / settings.py |
Settings.scale_magmom_vectors |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / settings.py |
Settings.hide_selected |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / settings.py |
Settings.show_selected |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / settings.py |
Settings.view_all |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / settings.py |
Settings.constrain_selected |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / settings.py |
Settings.release_selected |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / settings.py |
Settings.clear_constraints |
|
4 |
4 |
0 |
|
0.00% |
| ase / gui / settings.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / gui / status.py |
formula |
|
12 |
0 |
0 |
|
100.00% |
| ase / gui / status.py |
Status.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / status.py |
Status.status |
|
65 |
13 |
0 |
|
80.00% |
| ase / gui / status.py |
Status.status.getresult |
|
9 |
4 |
0 |
|
55.56% |
| ase / gui / status.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / gui / surfaceslab.py |
SetupSurfaceSlab.__init__ |
|
36 |
0 |
0 |
|
100.00% |
| ase / gui / surfaceslab.py |
SetupSurfaceSlab.vacuum_checked |
|
4 |
4 |
0 |
|
0.00% |
| ase / gui / surfaceslab.py |
SetupSurfaceSlab.get_lattice |
|
15 |
13 |
0 |
|
13.33% |
| ase / gui / surfaceslab.py |
SetupSurfaceSlab.structure_changed |
|
15 |
6 |
0 |
|
60.00% |
| ase / gui / surfaceslab.py |
SetupSurfaceSlab.make |
|
52 |
16 |
0 |
|
69.23% |
| ase / gui / surfaceslab.py |
SetupSurfaceSlab.apply |
|
7 |
2 |
0 |
|
71.43% |
| ase / gui / surfaceslab.py |
SetupSurfaceSlab.ok |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / surfaceslab.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
error |
|
4 |
4 |
0 |
|
0.00% |
| ase / gui / ui.py |
about |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
helpbutton |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
helpwindow |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
BaseWindow.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
BaseWindow.close |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
BaseWindow.title |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
BaseWindow.add |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Window.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Tooltip.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Tooltip.configure |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Tooltip.title |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
Tooltip.show |
|
10 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Tooltip.hide |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
Widget.pack |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Widget.grid |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Widget.create |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Widget.active |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Widget.active |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Row.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Row.create |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Row.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Label.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Label.text |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Label.text |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Text.__init__ |
|
12 |
6 |
0 |
|
50.00% |
| ase / gui / ui.py |
Text.create |
|
9 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Button.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
CheckButton.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
CheckButton.create |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
CheckButton.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
SpinBox.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
SpinBox.create |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
SpinBox.parse_value |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
SpinBox.parse_and_callback |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / ui.py |
SpinBox.value |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
SpinBox.value |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
_set_entry_value |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Entry.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Entry.create |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Entry.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Entry.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Scale.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Scale.__init__.command |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Scale.create |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Scale.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Scale.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
RadioButtons.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
RadioButtons.__init__.callback2 |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
RadioButtons.create |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
RadioButtons.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
RadioButtons.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
RadioButtons.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
RadioButton.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ComboBox.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ComboBox.create |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ComboBox.create.callback |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
ComboBox.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ComboBox.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Rows.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Rows.create |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Rows.add |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Rows.clear |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Rows.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Rows.__delitem__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
Rows.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
MenuItem.__init__ |
|
33 |
2 |
0 |
|
93.94% |
| ase / gui / ui.py |
MenuItem.__init__.callback2 |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
MenuItem.addto |
|
29 |
3 |
0 |
|
89.66% |
| ase / gui / ui.py |
MainWindow.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
MainWindow.create_menu |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
MainWindow.resize_event |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / ui.py |
MainWindow.run |
|
6 |
6 |
0 |
|
0.00% |
| ase / gui / ui.py |
MainWindow.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
MainWindow.__setitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
bind |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
bind.handle |
|
4 |
4 |
0 |
|
0.00% |
| ase / gui / ui.py |
ASEFileChooser.__init__ |
|
15 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ASEFileChooser.__init__.key |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ASEFileChooser.__init__.callback |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
show_io_error |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
ASEGUIWindow.__init__ |
|
23 |
1 |
0 |
|
95.65% |
| ase / gui / ui.py |
ASEGUIWindow.update_status_line |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ASEGUIWindow.run |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
ASEGUIWindow.click |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / ui.py |
ASEGUIWindow.clear |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ASEGUIWindow.update |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ASEGUIWindow.circle |
|
6 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ASEGUIWindow.arc |
|
6 |
2 |
0 |
|
66.67% |
| ase / gui / ui.py |
ASEGUIWindow.line |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ASEGUIWindow.text |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
ASEGUIWindow.show_widget |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / ui.py |
ASEGUIWindow.after |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
bind_enter |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / ui.py |
(no function) |
|
139 |
2 |
0 |
|
98.56% |
| ase / gui / utils.py |
get_magmoms |
|
4 |
1 |
0 |
|
75.00% |
| ase / gui / utils.py |
(no function) |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
get_cell_coordinates |
|
28 |
2 |
0 |
|
92.86% |
| ase / gui / view.py |
get_bonds |
|
23 |
1 |
0 |
|
95.65% |
| ase / gui / view.py |
View.__init__ |
|
14 |
2 |
0 |
|
85.71% |
| ase / gui / view.py |
View.atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.set_frame |
|
16 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.get_bonds |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.set_atoms |
|
34 |
1 |
0 |
|
97.06% |
| ase / gui / view.py |
View.showing_bonds |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.showing_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.toggle_show_unit_cell |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / view.py |
View.get_labels |
|
11 |
4 |
0 |
|
63.64% |
| ase / gui / view.py |
View.show_labels |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / view.py |
View.toggle_show_axes |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / view.py |
View.toggle_show_bonds |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / view.py |
View.toggle_show_velocities |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / view.py |
View.get_forces |
|
6 |
3 |
0 |
|
50.00% |
| ase / gui / view.py |
View.toggle_show_forces |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / view.py |
View.toggle_show_magmoms |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / view.py |
View.hide_selected |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / view.py |
View.show_selected |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / view.py |
View.repeat_window |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.rotate_window |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.colors_window |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.focus |
|
23 |
1 |
0 |
|
95.65% |
| ase / gui / view.py |
View.reset_view |
|
3 |
3 |
0 |
|
0.00% |
| ase / gui / view.py |
View.set_view |
|
34 |
34 |
0 |
|
0.00% |
| ase / gui / view.py |
View.get_colors |
|
14 |
2 |
0 |
|
85.71% |
| ase / gui / view.py |
View.get_color_scalars |
|
19 |
8 |
0 |
|
57.89% |
| ase / gui / view.py |
View.get_covalent_radii |
|
3 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.draw |
|
97 |
9 |
0 |
|
90.72% |
| ase / gui / view.py |
View.arrow |
|
14 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.draw_axes |
|
9 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.draw_arrowkey_hint |
|
11 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.hide_arrowkey_hint |
|
3 |
2 |
0 |
|
33.33% |
| ase / gui / view.py |
View.draw_frame_number |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.release |
|
46 |
46 |
0 |
|
0.00% |
| ase / gui / view.py |
View.press |
|
5 |
5 |
0 |
|
0.00% |
| ase / gui / view.py |
View.move |
|
28 |
28 |
0 |
|
0.00% |
| ase / gui / view.py |
View.render_window |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
View.resize |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / view.py |
(no function) |
|
59 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
Element.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
Element.z_entry |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
Element.grab_focus |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
Element.show_help |
|
2 |
2 |
0 |
|
0.00% |
| ase / gui / widgets.py |
Element.Z |
|
5 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
Element.symbol |
|
2 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
Element.symbol |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
Element.get_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
Element._get |
|
14 |
6 |
0 |
|
57.14% |
| ase / gui / widgets.py |
Element.enter |
|
1 |
1 |
0 |
|
0.00% |
| ase / gui / widgets.py |
Element.error |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
pybutton |
|
1 |
0 |
0 |
|
100.00% |
| ase / gui / widgets.py |
pywindow |
|
5 |
5 |
0 |
|
0.00% |
| ase / gui / widgets.py |
(no function) |
|
22 |
0 |
0 |
|
100.00% |
| ase / io / __init__.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
read_abinit_in |
|
63 |
14 |
0 |
|
77.78% |
| ase / io / abinit.py |
write_abinit_in |
|
97 |
18 |
0 |
|
81.44% |
| ase / io / abinit.py |
write_list |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / abinit.py |
read_stress |
|
11 |
1 |
0 |
|
90.91% |
| ase / io / abinit.py |
consume_multiline |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
read_abinit_out |
|
69 |
3 |
0 |
|
95.65% |
| ase / io / abinit.py |
read_abinit_out.skipto |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / abinit.py |
read_abinit_out.read_array |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
read_abinit_out.parse_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
match_kpt_header |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
read_eigenvalues_for_one_spin |
|
21 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
read_eig |
|
38 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
get_default_abinit_pp_paths |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / abinit.py |
prepare_abinit_input |
|
11 |
2 |
0 |
|
81.82% |
| ase / io / abinit.py |
read_abinit_outputs |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
read_abinit_gsr |
|
28 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
read_abinit_gsr.addresult |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / abinit.py |
get_ppp_list |
|
65 |
24 |
0 |
|
63.08% |
| ase / io / abinit.py |
(no function) |
|
26 |
0 |
0 |
|
100.00% |
| ase / io / acemolecule.py |
parse_geometry |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / acemolecule.py |
read_acemolecule_out |
|
37 |
1 |
0 |
|
97.30% |
| ase / io / acemolecule.py |
read_acemolecule_input |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / acemolecule.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / aff.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsParseError.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
read_aims |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
parse_geometry_lines |
|
102 |
5 |
0 |
|
95.10% |
| ase / io / aims.py |
get_aims_header |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
_write_velocities_alias |
|
9 |
5 |
0 |
|
44.44% |
| ase / io / aims.py |
write_aims |
|
67 |
5 |
0 |
|
92.54% |
| ase / io / aims.py |
get_sym_block |
|
44 |
9 |
0 |
|
79.55% |
| ase / io / aims.py |
format_aims_control_parameter |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
write_control |
|
59 |
9 |
0 |
|
84.75% |
| ase / io / aims.py |
get_species_directory |
|
8 |
3 |
0 |
|
62.50% |
| ase / io / aims.py |
write_species |
|
5 |
2 |
0 |
|
60.00% |
| ase / io / aims.py |
parse_species_path |
|
9 |
1 |
0 |
|
88.89% |
| ase / io / aims.py |
manipulate_tiers |
|
16 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutChunk.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutChunk.reverse_search_for |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutChunk.search_for_all |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutChunk.parse_scalar |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.constraints |
|
31 |
2 |
0 |
|
93.55% |
| ase / io / aims.py |
AimsOutHeaderChunk.initial_cell |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.initial_atoms |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.is_md |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.is_relaxation |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk._k_points |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.n_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.n_bands |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.n_electrons |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.n_k_points |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.n_spins |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.electronic_temperature |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.k_points |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.k_point_weights |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutHeaderChunk.header_summary |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk._atoms |
|
30 |
1 |
0 |
|
96.67% |
| ase / io / aims.py |
AimsOutCalcChunk.forces |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.stresses |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.stress |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.is_metallic |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.total_energy |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.dipole |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.dielectric_tensor |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.polarization |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk._hirshfeld |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk._eigenvalues |
|
41 |
10 |
0 |
|
75.61% |
| ase / io / aims.py |
AimsOutCalcChunk.atoms |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.results |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.initial_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.initial_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.constraints |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.n_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.n_bands |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.n_electrons |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.n_spins |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.electronic_temperature |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.n_k_points |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.k_points |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.k_point_weights |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.free_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.n_iter |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.magmom |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.E_f |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.converged |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.hirshfeld_charges |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.hirshfeld_atomic_dipoles |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.hirshfeld_volumes |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.hirshfeld_dipole |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.eigenvalues |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
AimsOutCalcChunk.occupancies |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
get_header_chunk |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
get_aims_out_chunks |
|
26 |
2 |
0 |
|
92.31% |
| ase / io / aims.py |
check_convergence |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / aims.py |
read_aims_output |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
read_aims_results |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / aims.py |
(no function) |
|
153 |
0 |
0 |
|
100.00% |
| ase / io / amber.py |
write_amber_coordinates |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / amber.py |
read_amber_coordinates |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / amber.py |
_write_amber_coordinates |
|
37 |
0 |
0 |
|
100.00% |
| ase / io / amber.py |
_read_amber_coordinates |
|
40 |
12 |
0 |
|
70.00% |
| ase / io / amber.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / animation.py |
write_animation |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / animation.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / bader.py |
attach_charges |
|
38 |
7 |
0 |
|
81.58% |
| ase / io / bader.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / bundlemanipulate.py |
copy_frames |
|
81 |
81 |
0 |
|
0.00% |
| ase / io / bundlemanipulate.py |
read_bundle_info |
|
18 |
18 |
0 |
|
0.00% |
| ase / io / bundlemanipulate.py |
(no function) |
|
7 |
0 |
19 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.__init__ |
|
17 |
2 |
0 |
|
88.24% |
| ase / io / bundletrajectory.py |
BundleTrajectory._set_defaults |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._set_backend |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.write |
|
9 |
2 |
0 |
|
77.78% |
| ase / io / bundletrajectory.py |
BundleTrajectory._write_atoms |
|
71 |
17 |
0 |
|
76.06% |
| ase / io / bundletrajectory.py |
BundleTrajectory.select_data |
|
5 |
2 |
0 |
|
60.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.set_extra_data |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.close |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.log |
|
12 |
2 |
0 |
|
83.33% |
| ase / io / bundletrajectory.py |
BundleTrajectory.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._read |
|
33 |
6 |
0 |
|
81.82% |
| ase / io / bundletrajectory.py |
BundleTrajectory.read_extra_data |
|
9 |
9 |
0 |
|
0.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._read_data |
|
14 |
9 |
0 |
|
35.71% |
| ase / io / bundletrajectory.py |
BundleTrajectory.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._open_log |
|
11 |
2 |
0 |
|
81.82% |
| ase / io / bundletrajectory.py |
BundleTrajectory._open_write |
|
31 |
19 |
0 |
|
38.71% |
| ase / io / bundletrajectory.py |
BundleTrajectory._open_read |
|
25 |
7 |
0 |
|
72.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._open_append |
|
22 |
3 |
0 |
|
86.36% |
| ase / io / bundletrajectory.py |
BundleTrajectory.path |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.metadata_path |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._write_nframes |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._read_nframes |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._write_metadata |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._read_metadata |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.is_bundle |
|
13 |
5 |
0 |
|
61.54% |
| ase / io / bundletrajectory.py |
BundleTrajectory.is_empty_bundle |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / bundletrajectory.py |
BundleTrajectory.delete_bundle |
|
9 |
9 |
0 |
|
0.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._rename_bundle |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._make_bundledir |
|
11 |
6 |
0 |
|
45.45% |
| ase / io / bundletrajectory.py |
BundleTrajectory._make_framedir |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.pre_write_attach |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory.post_write_attach |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / bundletrajectory.py |
BundleTrajectory._call_observers |
|
3 |
2 |
0 |
|
33.33% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.write_small |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.write |
|
25 |
3 |
0 |
|
88.00% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.read_small |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.read |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.read_info |
|
23 |
14 |
0 |
|
39.13% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.set_fragments |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.read_split |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / bundletrajectory.py |
UlmBundleBackend.close |
|
0 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
read_bundletrajectory |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
write_bundletrajectory |
|
13 |
1 |
0 |
|
92.31% |
| ase / io / bundletrajectory.py |
print_bundletrajectory_info |
|
54 |
6 |
0 |
|
88.89% |
| ase / io / bundletrajectory.py |
main |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / bundletrajectory.py |
(no function) |
|
65 |
0 |
3 |
|
100.00% |
| ase / io / bytes.py |
to_bytes |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / bytes.py |
_to_buffer |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / bytes.py |
parse_images |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / bytes.py |
parse_atoms |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / bytes.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / castep / __init__.py |
write_freeform |
|
9 |
1 |
0 |
|
88.89% |
| ase / io / castep / __init__.py |
write_castep_cell |
|
76 |
10 |
0 |
|
86.84% |
| ase / io / castep / __init__.py |
_make_block_ionic_constraints |
|
34 |
1 |
0 |
|
97.06% |
| ase / io / castep / __init__.py |
_is_constraint_valid |
|
8 |
4 |
0 |
|
50.00% |
| ase / io / castep / __init__.py |
_calc_normal_vectors |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / castep / __init__.py |
read_freeform |
|
28 |
4 |
0 |
|
85.71% |
| ase / io / castep / __init__.py |
read_castep_cell |
|
167 |
59 |
0 |
|
64.67% |
| ase / io / castep / __init__.py |
read_castep_cell.parse_blockunit |
|
8 |
5 |
0 |
|
37.50% |
| ase / io / castep / __init__.py |
read_castep_cell.parse_info |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / castep / __init__.py |
read_phonon |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / castep / __init__.py |
read_castep_phonon |
|
69 |
69 |
0 |
|
0.00% |
| ase / io / castep / __init__.py |
read_param |
|
26 |
26 |
0 |
|
0.00% |
| ase / io / castep / __init__.py |
write_param |
|
28 |
7 |
0 |
|
75.00% |
| ase / io / castep / __init__.py |
read_seed |
|
22 |
22 |
0 |
|
0.00% |
| ase / io / castep / __init__.py |
read_bands |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / castep / __init__.py |
read_bands._kptline_to_i_k_wt |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / castep / __init__.py |
(no function) |
|
38 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
_parse_tss_block |
|
18 |
8 |
0 |
|
55.56% |
| ase / io / castep / castep_input_file.py |
CastepOption.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepOption.value |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepOption.raw_value |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepOption.value |
|
9 |
2 |
0 |
|
77.78% |
| ase / io / castep / castep_input_file.py |
CastepOption.clear |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepOption._parse_bool |
|
5 |
2 |
0 |
|
60.00% |
| ase / io / castep / castep_input_file.py |
CastepOption._parse_str |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepOption._parse_int |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepOption._parse_float |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepOption._parse_int_vector |
|
8 |
2 |
0 |
|
75.00% |
| ase / io / castep / castep_input_file.py |
CastepOption._parse_float_vector |
|
8 |
2 |
0 |
|
75.00% |
| ase / io / castep / castep_input_file.py |
CastepOption._parse_float_physical |
|
19 |
10 |
0 |
|
47.37% |
| ase / io / castep / castep_input_file.py |
CastepOption._parse_block |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / castep / castep_input_file.py |
CastepOption.__repr__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / io / castep / castep_input_file.py |
CastepOption.__eq__ |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / castep / castep_input_file.py |
CastepOptionDict.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepInputFile.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepInputFile.__repr__ |
|
10 |
10 |
0 |
|
0.00% |
| ase / io / castep / castep_input_file.py |
CastepInputFile.__setattr__ |
|
34 |
5 |
0 |
|
85.29% |
| ase / io / castep / castep_input_file.py |
CastepInputFile.__getattr__ |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / castep / castep_input_file.py |
CastepInputFile.get_attr_dict |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepParam.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepParam.castep_version |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / castep / castep_input_file.py |
CastepParam._parse_reuse |
|
9 |
3 |
0 |
|
66.67% |
| ase / io / castep / castep_input_file.py |
CastepParam._parse_continuation |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepCell.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepCell.castep_version |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepCell._parse_species_pot |
|
14 |
2 |
0 |
|
85.71% |
| ase / io / castep / castep_input_file.py |
CastepCell._parse_symmetry_ops |
|
10 |
2 |
0 |
|
80.00% |
| ase / io / castep / castep_input_file.py |
CastepCell._parse_positions_abs_intermediate |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepCell._parse_positions_abs_product |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepCell._parse_positions_frac_intermediate |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
CastepCell._parse_positions_frac_product |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_input_file.py |
ConversionError.__init__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / io / castep / castep_input_file.py |
ConversionError.__str__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / castep / castep_input_file.py |
(no function) |
|
66 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
read_castep_castep |
|
117 |
16 |
0 |
|
86.32% |
| ase / io / castep / castep_reader.py |
_find_last_record |
|
18 |
2 |
0 |
|
88.89% |
| ase / io / castep / castep_reader.py |
_read_header |
|
49 |
7 |
0 |
|
85.71% |
| ase / io / castep / castep_reader.py |
_read_header._parse_on_off |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
_read_unit_cell |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
_read_forces |
|
21 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
_read_fractional_coordinates |
|
19 |
2 |
0 |
|
89.47% |
| ase / io / castep / castep_reader.py |
_read_stress |
|
16 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
_add_atoms |
|
13 |
3 |
0 |
|
76.92% |
| ase / io / castep / castep_reader.py |
_read_mulliken_charges |
|
15 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
_read_hirshfeld_details |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
_read_hirshfeld_charges |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
_set_energy_and_free_energy |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / castep / castep_reader.py |
(no function) |
|
24 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
Parser.__init__ |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / castep / geom_md_ts.py |
Parser.parse |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_images |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / castep / geom_md_ts.py |
_iread_images |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_atoms |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_header |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_energies |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_temperature |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / castep / geom_md_ts.py |
_read_pressure |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / castep / geom_md_ts.py |
_read_cell |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_stress |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_positions |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_velocities |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_read_forces |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
write_castep_geom |
|
16 |
2 |
0 |
|
87.50% |
| ase / io / castep / geom_md_ts.py |
write_castep_md |
|
19 |
2 |
0 |
|
89.47% |
| ase / io / castep / geom_md_ts.py |
_format_float |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_write_header |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_write_convergence_status |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_write_time |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_write_energies_geom |
|
12 |
1 |
0 |
|
91.67% |
| ase / io / castep / geom_md_ts.py |
_write_energies_md |
|
13 |
1 |
0 |
|
92.31% |
| ase / io / castep / geom_md_ts.py |
_write_temperature |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_write_cell |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_write_cell_velocities |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_write_stress |
|
16 |
2 |
0 |
|
87.50% |
| ase / io / castep / geom_md_ts.py |
_write_positions |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
_write_forces |
|
16 |
2 |
0 |
|
87.50% |
| ase / io / castep / geom_md_ts.py |
_write_velocities |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / castep / geom_md_ts.py |
(no function) |
|
44 |
0 |
0 |
|
100.00% |
| ase / io / cfg.py |
write_cfg |
|
46 |
4 |
0 |
|
91.30% |
| ase / io / cfg.py |
write_clr |
|
17 |
17 |
0 |
|
0.00% |
| ase / io / cfg.py |
read_cfg |
|
89 |
15 |
0 |
|
83.15% |
| ase / io / cfg.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
convert_value |
|
13 |
2 |
0 |
|
84.62% |
| ase / io / cif.py |
parse_multiline_string |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
parse_singletag |
|
11 |
2 |
0 |
|
81.82% |
| ase / io / cif.py |
parse_cif_loop_headers |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
parse_cif_loop_data |
|
28 |
2 |
0 |
|
92.86% |
| ase / io / cif.py |
parse_loop |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
parse_items |
|
23 |
3 |
0 |
|
86.96% |
| ase / io / cif.py |
CIFBlock.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.__repr__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.__iter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.get |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.get_cellpar |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.get_cell |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._raw_scaled_positions |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._raw_positions |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / cif.py |
CIFBlock._get_site_coordinates |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / cif.py |
CIFBlock._get_symbols_with_deuterium |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.get_symbols |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._where_deuterium |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._get_masses |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._get_any |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._get_spacegroup_number |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._get_spacegroup_name |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._get_sitesym |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / cif.py |
CIFBlock._get_fractional_occupancies |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock._get_setting |
|
7 |
4 |
0 |
|
42.86% |
| ase / io / cif.py |
CIFBlock.get_spacegroup |
|
36 |
6 |
0 |
|
83.33% |
| ase / io / cif.py |
CIFBlock.get_unsymmetrized_structure |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.has_structure |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFBlock.get_atoms |
|
23 |
2 |
0 |
|
91.30% |
| ase / io / cif.py |
parse_block |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
parse_cif |
|
5 |
3 |
0 |
|
40.00% |
| ase / io / cif.py |
parse_cif_ase |
|
16 |
1 |
0 |
|
93.75% |
| ase / io / cif.py |
parse_cif_pycodcif |
|
15 |
15 |
0 |
|
0.00% |
| ase / io / cif.py |
iread_cif |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
read_cif |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
format_cell |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
format_generic_spacegroup_info |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFLoop.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
CIFLoop.add |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / cif.py |
CIFLoop.tostring |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
write_cif |
|
13 |
1 |
0 |
|
92.31% |
| ase / io / cif.py |
autolabel |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
chemical_formula_header |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
expand_kinds |
|
18 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
atoms_to_loop_data |
|
26 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
write_cif_image |
|
18 |
0 |
0 |
|
100.00% |
| ase / io / cif.py |
(no function) |
|
74 |
0 |
0 |
|
100.00% |
| ase / io / cif_unicode.py |
replace_subscript |
|
16 |
4 |
0 |
|
75.00% |
| ase / io / cif_unicode.py |
multiple_replace |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / cif_unicode.py |
multiple_replace.one_xlat |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cif_unicode.py |
format_unicode |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / cif_unicode.py |
handle_subscripts |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / cif_unicode.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / cjson.py |
contract |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / cjson.py |
read_cjson |
|
21 |
0 |
0 |
|
100.00% |
| ase / io / cjson.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / cmdft.py |
read_cmdft |
|
11 |
11 |
0 |
|
0.00% |
| ase / io / cmdft.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / cp2k.py |
_bytes_per_timestep |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cp2k.py |
_read_metainfo |
|
19 |
3 |
0 |
|
84.21% |
| ase / io / cp2k.py |
DCDChunk.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / cp2k.py |
DCDChunk.build |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cp2k.py |
idcdchunks |
|
9 |
1 |
0 |
|
88.89% |
| ase / io / cp2k.py |
DCDImageIterator.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / cp2k.py |
DCDImageIterator.__call__ |
|
8 |
3 |
0 |
|
62.50% |
| ase / io / cp2k.py |
DCDImageIterator._getslice |
|
7 |
4 |
0 |
|
42.86% |
| ase / io / cp2k.py |
read_cp2k_dcd |
|
12 |
1 |
0 |
|
91.67% |
| ase / io / cp2k.py |
_read_cp2k_dcd_frame |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / cp2k.py |
read_cp2k_restart |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / cp2k.py |
read_cp2k_restart._parse_section |
|
10 |
1 |
0 |
|
90.00% |
| ase / io / cp2k.py |
read_cp2k_restart._fast_forward_to |
|
8 |
1 |
0 |
|
87.50% |
| ase / io / cp2k.py |
read_cp2k_restart._read_cell |
|
14 |
1 |
0 |
|
92.86% |
| ase / io / cp2k.py |
read_cp2k_restart._read_geometry |
|
10 |
1 |
0 |
|
90.00% |
| ase / io / cp2k.py |
(no function) |
|
24 |
0 |
0 |
|
100.00% |
| ase / io / crystal.py |
write_crystal |
|
29 |
6 |
0 |
|
79.31% |
| ase / io / crystal.py |
read_crystal |
|
31 |
8 |
0 |
|
74.19% |
| ase / io / crystal.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / cube.py |
write_cube |
|
23 |
2 |
0 |
|
91.30% |
| ase / io / cube.py |
read_cube |
|
67 |
9 |
0 |
|
86.57% |
| ase / io / cube.py |
read_cube_data |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / cube.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / dacapo.py |
read_dacapo_text |
|
28 |
28 |
0 |
|
0.00% |
| ase / io / dacapo.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / db.py |
read_db |
|
17 |
4 |
0 |
|
76.47% |
| ase / io / db.py |
write_db |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / db.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / dftb.py |
read_dftb |
|
65 |
5 |
0 |
|
92.31% |
| ase / io / dftb.py |
read_dftb_velocities |
|
16 |
0 |
0 |
|
100.00% |
| ase / io / dftb.py |
read_dftb_lattice |
|
26 |
4 |
0 |
|
84.62% |
| ase / io / dftb.py |
write_dftb |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / dftb.py |
write_dftb_velocities |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / dftb.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / dlp4.py |
_get_frame_positions |
|
13 |
1 |
0 |
|
92.31% |
| ase / io / dlp4.py |
read_dlp_history |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / dlp4.py |
iread_dlp_history |
|
11 |
1 |
0 |
|
90.91% |
| ase / io / dlp4.py |
read_dlp4 |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / dlp4.py |
read_single_image |
|
57 |
6 |
0 |
|
89.47% |
| ase / io / dlp4.py |
write_dlp4 |
|
30 |
8 |
0 |
|
73.33% |
| ase / io / dlp4.py |
write_dlp4.float_format |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / dlp4.py |
(no function) |
|
26 |
0 |
0 |
|
100.00% |
| ase / io / dmol.py |
write_dmol_car |
|
20 |
1 |
0 |
|
95.00% |
| ase / io / dmol.py |
read_dmol_car |
|
21 |
0 |
0 |
|
100.00% |
| ase / io / dmol.py |
write_dmol_incoor |
|
15 |
3 |
0 |
|
80.00% |
| ase / io / dmol.py |
read_dmol_incoor |
|
22 |
0 |
0 |
|
100.00% |
| ase / io / dmol.py |
write_dmol_arc |
|
25 |
2 |
0 |
|
92.00% |
| ase / io / dmol.py |
read_dmol_arc |
|
33 |
3 |
0 |
|
90.91% |
| ase / io / dmol.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
read_elk |
|
55 |
1 |
0 |
|
98.18% |
| ase / io / elk.py |
write_elk_in |
|
81 |
32 |
0 |
|
60.49% |
| ase / io / elk.py |
ElkReader.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
ElkReader._read_everything |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
ElkReader.read_everything |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
ElkReader._read_energy |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
parse_elk_kpoints |
|
13 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
parse_elk_info |
|
28 |
2 |
0 |
|
92.86% |
| ase / io / elk.py |
parse_elk_eigval |
|
26 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
parse_elk_eigval.match_int |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
parse_elk_eigval.skip_spaces |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / elk.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / eon.py |
process_header |
|
9 |
1 |
0 |
|
88.89% |
| ase / io / eon.py |
make_atoms |
|
18 |
0 |
0 |
|
100.00% |
| ase / io / eon.py |
read_eon |
|
14 |
1 |
0 |
|
92.86% |
| ase / io / eon.py |
write_eon |
|
45 |
3 |
0 |
|
93.33% |
| ase / io / eon.py |
(no function) |
|
23 |
0 |
0 |
|
100.00% |
| ase / io / eps.py |
EPS.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / eps.py |
EPS.write |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / eps.py |
EPS.write_header |
|
18 |
0 |
0 |
|
100.00% |
| ase / io / eps.py |
EPS._renderer |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / eps.py |
EPS.write_body |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / eps.py |
EPS.write_trailer |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / eps.py |
write_eps |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / eps.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_out |
|
150 |
12 |
0 |
|
92.00% |
| ase / io / espresso.py |
parse_pwo_start |
|
20 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
parse_position_line |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_in |
|
28 |
5 |
0 |
|
82.14% |
| ase / io / espresso.py |
get_atomic_positions |
|
26 |
7 |
0 |
|
73.08% |
| ase / io / espresso.py |
get_atomic_species |
|
11 |
1 |
0 |
|
90.91% |
| ase / io / espresso.py |
get_cell_parameters |
|
28 |
15 |
0 |
|
46.43% |
| ase / io / espresso.py |
convert_constraint_flags |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
canonicalize_constraints |
|
12 |
1 |
0 |
|
91.67% |
| ase / io / espresso.py |
str_to_value |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_fortran_namelist |
|
40 |
1 |
0 |
|
97.50% |
| ase / io / espresso.py |
ffloat |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / espresso.py |
label_to_symbol |
|
8 |
1 |
0 |
|
87.50% |
| ase / io / espresso.py |
infix_float |
|
6 |
2 |
0 |
|
66.67% |
| ase / io / espresso.py |
infix_float.middle_brackets |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / espresso.py |
infix_float.eval_no_bracket_expr |
|
9 |
5 |
0 |
|
44.44% |
| ase / io / espresso.py |
kspacing_to_grid |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / espresso.py |
format_atom_position |
|
13 |
1 |
0 |
|
92.31% |
| ase / io / espresso.py |
write_espresso_in |
|
111 |
20 |
0 |
|
81.98% |
| ase / io / espresso.py |
write_espresso_ph |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph |
|
67 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph._read_qpoints |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph._read_kpoints |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / espresso.py |
read_espresso_ph._read_repr |
|
14 |
4 |
0 |
|
71.43% |
| ase / io / espresso.py |
read_espresso_ph._read_modes |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / espresso.py |
read_espresso_ph._read_eqpoints |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph._read_freqs |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph._read_sym |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph._read_epsil |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / espresso.py |
read_espresso_ph._read_born |
|
12 |
12 |
0 |
|
0.00% |
| ase / io / espresso.py |
read_espresso_ph._read_born_dfpt |
|
12 |
12 |
0 |
|
0.00% |
| ase / io / espresso.py |
read_espresso_ph._read_pola |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / espresso.py |
read_espresso_ph._read_positions |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph._read_alat |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph._read_cell |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
read_espresso_ph._read_electron_phonon |
|
35 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
write_fortran_namelist |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
construct_namelist |
|
46 |
46 |
0 |
|
0.00% |
| ase / io / espresso.py |
namelist_to_string |
|
14 |
14 |
0 |
|
0.00% |
| ase / io / espresso.py |
(no function) |
|
65 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / __init__.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / keys.py |
(no function) |
|
36 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / namelist.py |
Namelist.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / namelist.py |
Namelist.__setitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / namelist.py |
Namelist.__delitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / namelist.py |
Namelist.search_key |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / namelist.py |
Namelist.to_string |
|
16 |
1 |
0 |
|
93.75% |
| ase / io / espresso_namelist / namelist.py |
Namelist.to_nested |
|
26 |
1 |
0 |
|
96.15% |
| ase / io / espresso_namelist / namelist.py |
Namelist.to_nested.sorting_rule |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / namelist.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / exciting.py |
parse_output |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / exciting.py |
write_input_xml_file |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / exciting.py |
ase_atoms_from_exciting_input_xml |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / exciting.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
key_val_str_to_dict |
|
65 |
3 |
0 |
|
95.38% |
| ase / io / extxyz.py |
key_val_str_to_dict_regex |
|
43 |
43 |
0 |
|
0.00% |
| ase / io / extxyz.py |
escape |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
key_val_dict_to_str |
|
26 |
3 |
0 |
|
88.46% |
| ase / io / extxyz.py |
key_val_dict_to_str.array_to_string |
|
8 |
1 |
0 |
|
87.50% |
| ase / io / extxyz.py |
key_val_dict_to_str.known_types_to_str |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / extxyz.py |
parse_properties |
|
22 |
1 |
0 |
|
95.45% |
| ase / io / extxyz.py |
parse_properties.parse_bool |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
_read_xyz_frame |
|
78 |
12 |
0 |
|
84.62% |
| ase / io / extxyz.py |
set_calc_and_arrays |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
XYZChunk.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
XYZChunk.build |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
ixyzchunks |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
read_xyz |
|
45 |
10 |
0 |
|
77.78% |
| ase / io / extxyz.py |
output_column_format |
|
35 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
_make_move_mask |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
write_xyz |
|
78 |
6 |
0 |
|
92.31% |
| ase / io / extxyz.py |
save_calc_results |
|
23 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
(no function) |
|
57 |
0 |
0 |
|
100.00% |
| ase / io / findsym.py |
write_findsym |
|
21 |
0 |
0 |
|
100.00% |
| ase / io / findsym.py |
(no function) |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat._buf_as_filelike |
|
9 |
3 |
0 |
|
66.67% |
| ase / io / formats.py |
IOFormat._ioclass |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / formats.py |
IOFormat.parse_images |
|
6 |
2 |
0 |
|
66.67% |
| ase / io / formats.py |
IOFormat.parse_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.can_read |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.can_write |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.can_append |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.__repr__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.single |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat._formatname |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat._readfunc |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat._writefunc |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.read |
|
4 |
2 |
0 |
|
50.00% |
| ase / io / formats.py |
IOFormat._read_wrapper |
|
7 |
2 |
0 |
|
71.43% |
| ase / io / formats.py |
IOFormat._warn_none |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / formats.py |
IOFormat.write |
|
4 |
2 |
0 |
|
50.00% |
| ase / io / formats.py |
IOFormat._write_wrapper |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / formats.py |
IOFormat.modes |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.full_description |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.acceptsfd |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.isbinary |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.module |
|
4 |
2 |
0 |
|
50.00% |
| ase / io / formats.py |
IOFormat.match_name |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
IOFormat.match_magic |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
define_io_format |
|
18 |
1 |
0 |
|
94.44% |
| ase / io / formats.py |
define_io_format.normalize_patterns |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
get_ioformat |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
register_external_io_formats |
|
8 |
5 |
0 |
|
37.50% |
| ase / io / formats.py |
define_external_io_format |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
get_compression |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
open_with_compression |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
is_compressed |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
wrap_read_function |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
write |
|
21 |
4 |
0 |
|
80.95% |
| ase / io / formats.py |
_write |
|
30 |
4 |
0 |
|
86.67% |
| ase / io / formats.py |
read |
|
17 |
3 |
0 |
|
82.35% |
| ase / io / formats.py |
iread |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
_iread |
|
25 |
1 |
0 |
|
96.00% |
| ase / io / formats.py |
parse_filename |
|
14 |
1 |
0 |
|
92.86% |
| ase / io / formats.py |
match_magic |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
filetype |
|
57 |
11 |
0 |
|
80.70% |
| ase / io / formats.py |
index2range |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / formats.py |
(no function) |
|
183 |
0 |
0 |
|
100.00% |
| ase / io / gamess_us.py |
_format_value |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / gamess_us.py |
_write_block |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / gamess_us.py |
_write_geom |
|
13 |
7 |
0 |
|
46.15% |
| ase / io / gamess_us.py |
_write_ecp |
|
10 |
10 |
0 |
|
0.00% |
| ase / io / gamess_us.py |
write_gamess_us_in |
|
31 |
7 |
0 |
|
77.42% |
| ase / io / gamess_us.py |
read_gamess_us_out |
|
44 |
2 |
0 |
|
95.45% |
| ase / io / gamess_us.py |
read_gamess_us_punch |
|
35 |
0 |
0 |
|
100.00% |
| ase / io / gamess_us.py |
clean_userscr |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / gamess_us.py |
get_userscr |
|
15 |
15 |
0 |
|
0.00% |
| ase / io / gamess_us.py |
(no function) |
|
30 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_molecule_spec |
|
26 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_format_output_type |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_check_problem_methods |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_pop_link0_params |
|
17 |
4 |
0 |
|
76.47% |
| ase / io / gaussian.py |
_format_method_basis |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_format_route_params |
|
8 |
1 |
0 |
|
87.50% |
| ase / io / gaussian.py |
_format_addsec |
|
8 |
2 |
0 |
|
75.00% |
| ase / io / gaussian.py |
_format_basis_set |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
write_gaussian_in |
|
38 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_link0_param |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_all_link0_params |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_convert_to_symbol |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_validate_symbol_string |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_key_value_pairs |
|
30 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_route_params |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_all_route_params |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_charge_mult |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_nuclear_props |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_atoms_info |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_cartesian_atom_coords |
|
8 |
2 |
0 |
|
75.00% |
| ase / io / gaussian.py |
_get_zmatrix_line |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_read_zmatrix |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_nuclear_props_for_all_atoms |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_atoms_from_molspec |
|
51 |
3 |
0 |
|
94.12% |
| ase / io / gaussian.py |
_get_readiso_param |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_readiso_info |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_delete_readiso_param |
|
16 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_update_readiso_params |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_validate_params |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_extra_section_params |
|
36 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_get_gaussian_in_sections |
|
26 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
GaussianConfiguration.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
GaussianConfiguration.get_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
GaussianConfiguration.get_parameters |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / gaussian.py |
GaussianConfiguration.get_calculator |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
GaussianConfiguration.parse_gaussian_input |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
read_gaussian_in |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
_compare_merge_configs |
|
15 |
8 |
0 |
|
46.67% |
| ase / io / gaussian.py |
_read_charges |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / gaussian.py |
read_gaussian_out |
|
95 |
9 |
0 |
|
90.53% |
| ase / io / gaussian.py |
(no function) |
|
70 |
0 |
0 |
|
100.00% |
| ase / io / gen.py |
read_gen |
|
33 |
3 |
0 |
|
90.91% |
| ase / io / gen.py |
write_gen |
|
38 |
3 |
0 |
|
92.11% |
| ase / io / gen.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / gpaw_out.py |
index_startswith |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / gpaw_out.py |
index_pattern |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / gpaw_out.py |
read_forces |
|
8 |
2 |
0 |
|
75.00% |
| ase / io / gpaw_out.py |
read_stresses |
|
8 |
2 |
0 |
|
75.00% |
| ase / io / gpaw_out.py |
read_gpaw_out |
|
175 |
30 |
0 |
|
82.86% |
| ase / io / gpaw_out.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / gpumd.py |
find_nearest_index |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / gpumd.py |
find_nearest_value |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / gpumd.py |
write_gpumd |
|
53 |
10 |
0 |
|
81.13% |
| ase / io / gpumd.py |
load_xyz_input_gpumd |
|
49 |
1 |
0 |
|
97.96% |
| ase / io / gpumd.py |
read_gpumd |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / gpumd.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / gpw.py |
read_gpw |
|
25 |
25 |
0 |
|
0.00% |
| ase / io / gpw.py |
read_old_gpw |
|
27 |
27 |
0 |
|
0.00% |
| ase / io / gpw.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / gromacs.py |
read_gromacs |
|
72 |
9 |
0 |
|
87.50% |
| ase / io / gromacs.py |
write_gromacs |
|
31 |
2 |
0 |
|
93.55% |
| ase / io / gromacs.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / gromos.py |
read_gromos |
|
39 |
3 |
0 |
|
92.31% |
| ase / io / gromos.py |
write_gromos |
|
39 |
1 |
0 |
|
97.44% |
| ase / io / gromos.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / jsonio.py |
default |
|
24 |
2 |
0 |
|
91.67% |
| ase / io / jsonio.py |
MyEncoder.default |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / jsonio.py |
object_hook |
|
14 |
2 |
0 |
|
85.71% |
| ase / io / jsonio.py |
create_ndarray |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / jsonio.py |
create_ase_object |
|
19 |
4 |
0 |
|
78.95% |
| ase / io / jsonio.py |
intkey |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / jsonio.py |
fix_int_keys_in_dicts |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / jsonio.py |
numpyfy |
|
13 |
4 |
0 |
|
69.23% |
| ase / io / jsonio.py |
decode |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / jsonio.py |
read_json |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / jsonio.py |
write_json |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / jsonio.py |
(no function) |
|
20 |
0 |
0 |
|
100.00% |
| ase / io / jsv.py |
read_jsv |
|
72 |
15 |
0 |
|
79.17% |
| ase / io / jsv.py |
write_jsv |
|
28 |
3 |
0 |
|
89.29% |
| ase / io / jsv.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / lammpsdata.py |
_make_cell |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / lammpsdata.py |
read_lammps_data |
|
113 |
2 |
0 |
|
98.23% |
| ase / io / lammpsdata.py |
_AtomsSection.__post_init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / lammpsdata.py |
_AtomsSection.sort |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / lammpsdata.py |
_read_atoms_section |
|
37 |
6 |
0 |
|
83.78% |
| ase / io / lammpsdata.py |
_guess_atom_style |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / lammpsdata.py |
_masses2numbers |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / lammpsdata.py |
_parse_bonds |
|
11 |
1 |
0 |
|
90.91% |
| ase / io / lammpsdata.py |
_parse_angles |
|
12 |
1 |
0 |
|
91.67% |
| ase / io / lammpsdata.py |
_parse_dihedrals |
|
13 |
1 |
0 |
|
92.31% |
| ase / io / lammpsdata.py |
write_lammps_data |
|
106 |
7 |
0 |
|
93.40% |
| ase / io / lammpsdata.py |
_write_masses |
|
9 |
1 |
0 |
|
88.89% |
| ase / io / lammpsdata.py |
_write_atom_type_labels |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / lammpsdata.py |
_get_types |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / lammpsdata.py |
_get_symbols_by_types |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / lammpsdata.py |
(no function) |
|
36 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
read_lammps_dump |
|
20 |
9 |
0 |
|
55.00% |
| ase / io / lammpsrun.py |
_lammps_data_to_ase_atoms |
|
67 |
5 |
0 |
|
92.54% |
| ase / io / lammpsrun.py |
_lammps_data_to_ase_atoms.get_quantity |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
construct_cell |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
_parse_pbc |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
_parse_box_bound |
|
17 |
4 |
0 |
|
76.47% |
| ase / io / lammpsrun.py |
get_max_index |
|
4 |
2 |
0 |
|
50.00% |
| ase / io / lammpsrun.py |
_colnames2dtypes |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
_read_lammps_dump_text_frame |
|
20 |
1 |
0 |
|
95.00% |
| ase / io / lammpsrun.py |
_LAMMPSDumpTextChunk.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
_LAMMPSDumpTextChunk.build |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
_i_lammps_dump_text_chunks |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
read_lammps_dump_text |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
read_lammps_dump_binary |
|
57 |
8 |
0 |
|
85.96% |
| ase / io / lammpsrun.py |
read_lammps_dump_binary.read_variables |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
_mass2element |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / lammpsrun.py |
(no function) |
|
30 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres |
|
97 |
14 |
0 |
|
85.57% |
| ase / io / magres.py |
read_magres.tensor33 |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.tensor31 |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.get_version |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / magres.py |
read_magres.parse_blocks |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_block |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_block.clean_line |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.check_units |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / magres.py |
read_magres.parse_magres_block |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_magres_block.ntensor33 |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_magres_block.sitensor33 |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_magres_block.sisitensor33 |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres._unmunge_label_index |
|
9 |
2 |
0 |
|
77.78% |
| ase / io / magres.py |
read_magres._parse_sitensor33 |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / magres.py |
read_magres.parse_atoms_block |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_atoms_block.lattice |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_atoms_block.atom |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_atoms_block.symmetry |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.parse_generic_block |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
read_magres.create_magres_array |
|
22 |
12 |
0 |
|
45.45% |
| ase / io / magres.py |
tensor_string |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
write_magres |
|
64 |
11 |
0 |
|
82.81% |
| ase / io / magres.py |
write_magres.write_units |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
write_magres.write_magres_block |
|
16 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
write_magres.write_magres_block.nout |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
write_magres.write_magres_block.siout |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / magres.py |
write_magres.write_magres_block.sisiout |
|
3 |
2 |
0 |
|
33.33% |
| ase / io / magres.py |
write_magres.write_atoms_block |
|
12 |
2 |
0 |
|
83.33% |
| ase / io / magres.py |
write_magres.write_generic_block |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / magres.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / mol.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
read_mustem |
|
27 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
XtlmuSTEMWriter.__init__ |
|
11 |
2 |
0 |
|
81.82% |
| ase / io / mustem.py |
XtlmuSTEMWriter._get_occupancies |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
XtlmuSTEMWriter._get_RMS |
|
14 |
1 |
0 |
|
92.86% |
| ase / io / mustem.py |
XtlmuSTEMWriter._parse_array_from_atoms |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
XtlmuSTEMWriter._get_position_array_single_atom_type |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
XtlmuSTEMWriter._get_file_header |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / mustem.py |
XtlmuSTEMWriter._get_element_header |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
XtlmuSTEMWriter._get_file_end |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
XtlmuSTEMWriter.write_to_file |
|
9 |
1 |
0 |
|
88.89% |
| ase / io / mustem.py |
write_mustem |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.__init__ |
|
30 |
2 |
0 |
|
93.33% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.__del__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._open |
|
10 |
1 |
0 |
|
90.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._set_atoms |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._read_header |
|
16 |
5 |
0 |
|
68.75% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.write |
|
52 |
18 |
0 |
|
65.38% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.write_arrays |
|
11 |
2 |
0 |
|
81.82% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._define_file_structure |
|
45 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._add_time |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._add_velocities |
|
4 |
4 |
0 |
|
0.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._add_array |
|
16 |
3 |
0 |
|
81.25% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._get_variable |
|
11 |
3 |
0 |
|
72.73% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._has_variable |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._get_data |
|
19 |
3 |
0 |
|
84.21% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.close |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._close |
|
4 |
3 |
0 |
|
25.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.sync |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.__getitem__ |
|
46 |
4 |
0 |
|
91.30% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._len |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.__len__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.pre_write_attach |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory.post_write_attach |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / netcdftrajectory.py |
NetCDFTrajectory._call_observers |
|
3 |
2 |
0 |
|
33.33% |
| ase / io / netcdftrajectory.py |
read_netcdftrajectory |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / netcdftrajectory.py |
write_netcdftrajectory |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / netcdftrajectory.py |
(no function) |
|
54 |
0 |
0 |
|
100.00% |
| ase / io / nomad_json.py |
read_nomad_json |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / nomad_json.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / __init__.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwreader.py |
read_nwchem_out |
|
39 |
32 |
0 |
|
17.95% |
| ase / io / nwchem / nwreader.py |
_parse_geomblock |
|
20 |
1 |
0 |
|
95.00% |
| ase / io / nwchem / nwreader.py |
parse_gto_chunk |
|
34 |
14 |
0 |
|
58.82% |
| ase / io / nwchem / nwreader.py |
_get_multipole |
|
9 |
1 |
0 |
|
88.89% |
| ase / io / nwchem / nwreader.py |
_get_gto_kpts |
|
9 |
2 |
0 |
|
77.78% |
| ase / io / nwchem / nwreader.py |
_get_gto_evals |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwreader.py |
parse_pw_chunk |
|
33 |
2 |
0 |
|
93.94% |
| ase / io / nwchem / nwreader.py |
_get_stress |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwreader.py |
_get_pw_kpts |
|
18 |
5 |
0 |
|
72.22% |
| ase / io / nwchem / nwreader.py |
NWChemKpts.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwreader.py |
NWChemKpts.add_ibz_kpt |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / nwchem / nwreader.py |
NWChemKpts.add_eval |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / nwchem / nwreader.py |
NWChemKpts.set_weight |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / nwchem / nwreader.py |
NWChemKpts.to_ibz_kpts |
|
4 |
2 |
0 |
|
50.00% |
| ase / io / nwchem / nwreader.py |
NWChemKpts.to_singlepointkpts |
|
7 |
4 |
0 |
|
42.86% |
| ase / io / nwchem / nwreader.py |
_extract_pw_kpts |
|
24 |
23 |
0 |
|
4.17% |
| ase / io / nwchem / nwreader.py |
(no function) |
|
46 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwreader_in.py |
read_nwchem_in |
|
22 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwreader_in.py |
_get_cell |
|
39 |
14 |
0 |
|
64.10% |
| ase / io / nwchem / nwreader_in.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwwriter.py |
_render_geom |
|
40 |
7 |
0 |
|
82.50% |
| ase / io / nwchem / nwwriter.py |
_render_basis |
|
14 |
3 |
0 |
|
78.57% |
| ase / io / nwchem / nwwriter.py |
_render_brillouin_zone |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / nwchem / nwwriter.py |
_render_bandpath |
|
6 |
4 |
0 |
|
33.33% |
| ase / io / nwchem / nwwriter.py |
_format_line |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwwriter.py |
_format_block |
|
17 |
4 |
0 |
|
76.47% |
| ase / io / nwchem / nwwriter.py |
_render_other |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwwriter.py |
_render_set |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwwriter.py |
_get_theory |
|
15 |
4 |
0 |
|
73.33% |
| ase / io / nwchem / nwwriter.py |
_update_mult |
|
21 |
3 |
0 |
|
85.71% |
| ase / io / nwchem / nwwriter.py |
_update_kpts |
|
16 |
13 |
0 |
|
18.75% |
| ase / io / nwchem / nwwriter.py |
_render_pretask |
|
51 |
9 |
0 |
|
82.35% |
| ase / io / nwchem / nwwriter.py |
write_nwchem_in |
|
56 |
5 |
0 |
|
91.07% |
| ase / io / nwchem / nwwriter.py |
(no function) |
|
28 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / parser.py |
_define_pattern |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / parser.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / octopus / __init__.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / octopus / input.py |
process_special_kwargs |
|
15 |
9 |
0 |
|
40.00% |
| ase / io / octopus / input.py |
octbool2bool |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
list2block |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / octopus / input.py |
normalize_keywords |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
input_line_iter |
|
6 |
6 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
block2list |
|
12 |
12 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
OctNamespace.__init__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
OctNamespace.evaluate |
|
43 |
43 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
OctNamespace.add |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
parse_input_file |
|
17 |
17 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
kwargs2cell |
|
17 |
17 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
boxshape_is_ase_compatible |
|
4 |
4 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
kwargs2atoms |
|
71 |
71 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
kwargs2atoms.get_positions_from_block |
|
36 |
36 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
kwargs2atoms.read_atoms_from_file |
|
13 |
13 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
generate_input |
|
36 |
12 |
0 |
|
66.67% |
| ase / io / octopus / input.py |
generate_input.append |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / octopus / input.py |
generate_input.extend |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / octopus / input.py |
generate_input.setvar |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / octopus / input.py |
atoms2kwargs |
|
35 |
5 |
0 |
|
85.71% |
| ase / io / octopus / input.py |
read_octopus_in |
|
10 |
10 |
0 |
|
0.00% |
| ase / io / octopus / input.py |
(no function) |
|
30 |
0 |
0 |
|
100.00% |
| ase / io / octopus / output.py |
read_eigenvalues_file |
|
44 |
4 |
0 |
|
90.91% |
| ase / io / octopus / output.py |
read_static_info_stress |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / octopus / output.py |
read_static_info_kpoints |
|
20 |
0 |
0 |
|
100.00% |
| ase / io / octopus / output.py |
read_static_info_eigenvalues |
|
33 |
0 |
0 |
|
100.00% |
| ase / io / octopus / output.py |
read_static_info_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / octopus / output.py |
read_static_info_energy.get |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / octopus / output.py |
read_static_info |
|
49 |
0 |
0 |
|
100.00% |
| ase / io / octopus / output.py |
read_static_info.get_energy_unit |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / octopus / output.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / onetep.py |
get_onetep_keywords |
|
8 |
4 |
0 |
|
50.00% |
| ase / io / onetep.py |
read_onetep_in |
|
99 |
25 |
0 |
|
74.75% |
| ase / io / onetep.py |
read_onetep_in.clean_lines |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / onetep.py |
write_onetep_in |
|
112 |
26 |
0 |
|
76.79% |
| ase / io / onetep.py |
read_onetep_out |
|
161 |
14 |
0 |
|
91.30% |
| ase / io / onetep.py |
read_onetep_out.is_in_bfgs |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / onetep.py |
read_onetep_out.where_in_bfgs |
|
13 |
1 |
0 |
|
92.31% |
| ase / io / onetep.py |
read_onetep_out.parse_cell |
|
4 |
4 |
0 |
|
0.00% |
| ase / io / onetep.py |
read_onetep_out.parse_charge |
|
8 |
1 |
0 |
|
87.50% |
| ase / io / onetep.py |
read_onetep_out.parse_energy |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / onetep.py |
read_onetep_out.parse_fermi_level |
|
11 |
4 |
0 |
|
63.64% |
| ase / io / onetep.py |
read_onetep_out.parse_first_cell |
|
10 |
1 |
0 |
|
90.00% |
| ase / io / onetep.py |
read_onetep_out.parse_first_positions |
|
24 |
3 |
0 |
|
87.50% |
| ase / io / onetep.py |
read_onetep_out.parse_force |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / onetep.py |
read_onetep_out.parse_positions |
|
20 |
6 |
0 |
|
70.00% |
| ase / io / onetep.py |
read_onetep_out.parse_species |
|
11 |
1 |
0 |
|
90.91% |
| ase / io / onetep.py |
read_onetep_out.parse_spin |
|
11 |
3 |
0 |
|
72.73% |
| ase / io / onetep.py |
read_onetep_out.find_correct_species |
|
15 |
3 |
0 |
|
80.00% |
| ase / io / onetep.py |
(no function) |
|
35 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
twochar |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / opls.py |
BondData.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
BondData.name_value |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / opls.py |
BondData.value |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
CutoffList.max |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / opls.py |
AnglesData.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
AnglesData.name_value |
|
4 |
4 |
0 |
|
0.00% |
| ase / io / opls.py |
DihedralsData.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
DihedralsData.name_value |
|
4 |
4 |
0 |
|
0.00% |
| ase / io / opls.py |
OPLSff.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff.read |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff.read.read_block |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff.read.read_block.add_line |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff.write_lammps |
|
10 |
1 |
0 |
|
90.00% |
| ase / io / opls.py |
OPLSff.write_lammps_in |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff._write_lammps_in |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff.write_lammps_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff._write_lammps_atoms |
|
68 |
21 |
0 |
|
69.12% |
| ase / io / opls.py |
OPLSff.update_neighbor_list |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff.get_bonds |
|
31 |
7 |
0 |
|
77.42% |
| ase / io / opls.py |
OPLSff.get_angles |
|
39 |
18 |
0 |
|
53.85% |
| ase / io / opls.py |
OPLSff.get_dihedrals |
|
44 |
34 |
0 |
|
22.73% |
| ase / io / opls.py |
OPLSff.get_dihedrals.append |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / opls.py |
OPLSff.write_lammps_definitions |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSff._write_lammps_definitions |
|
45 |
14 |
0 |
|
68.89% |
| ase / io / opls.py |
OPLSStructure.__init__ |
|
8 |
5 |
0 |
|
37.50% |
| ase / io / opls.py |
OPLSStructure.append |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSStructure.read_extended_xyz |
|
15 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSStructure.split_symbol |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / opls.py |
OPLSStructure.get_types |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / opls.py |
OPLSStructure.colored |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / opls.py |
OPLSStructure.update_from_lammps_dump |
|
11 |
11 |
0 |
|
0.00% |
| ase / io / opls.py |
OPLSStructure.read_connectivities |
|
69 |
69 |
0 |
|
0.00% |
| ase / io / opls.py |
OPLSStructure.read_connectivities.next_entry |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / opls.py |
OPLSStructure.read_connectivities.next_key |
|
6 |
6 |
0 |
|
0.00% |
| ase / io / opls.py |
OPLSStructure.read_connectivities.newtype |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / opls.py |
OPLSStructure.read_connectivities.read_list |
|
9 |
9 |
0 |
|
0.00% |
| ase / io / opls.py |
(no function) |
|
45 |
0 |
0 |
|
100.00% |
| ase / io / orca.py |
read_geom_orcainp |
|
17 |
1 |
0 |
|
94.12% |
| ase / io / orca.py |
write_orca |
|
12 |
1 |
0 |
|
91.67% |
| ase / io / orca.py |
read_charge |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / orca.py |
read_energy |
|
9 |
2 |
0 |
|
77.78% |
| ase / io / orca.py |
read_center_of_mass |
|
8 |
3 |
0 |
|
62.50% |
| ase / io / orca.py |
read_dipole |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / orca.py |
_read_atoms |
|
20 |
2 |
0 |
|
90.00% |
| ase / io / orca.py |
read_forces |
|
19 |
1 |
0 |
|
94.74% |
| ase / io / orca.py |
get_chunks |
|
23 |
5 |
0 |
|
78.26% |
| ase / io / orca.py |
read_orca_output |
|
13 |
1 |
0 |
|
92.31% |
| ase / io / orca.py |
read_orca_engrad |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / orca.py |
read_orca_outputs |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / orca.py |
(no function) |
|
30 |
0 |
0 |
|
100.00% |
| ase / io / pickletrajectory.py |
PickleTrajectory.__init__ |
|
18 |
1 |
0 |
|
94.44% |
| ase / io / pickletrajectory.py |
PickleTrajectory.open |
|
33 |
10 |
0 |
|
69.70% |
| ase / io / pickletrajectory.py |
PickleTrajectory.set_atoms |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / pickletrajectory.py |
PickleTrajectory.read_header |
|
17 |
4 |
0 |
|
76.47% |
| ase / io / pickletrajectory.py |
PickleTrajectory.write |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / pickletrajectory.py |
PickleTrajectory._write_atoms |
|
54 |
10 |
0 |
|
81.48% |
| ase / io / pickletrajectory.py |
PickleTrajectory.write_header |
|
13 |
2 |
0 |
|
84.62% |
| ase / io / pickletrajectory.py |
PickleTrajectory.close |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / pickletrajectory.py |
PickleTrajectory.__getitem__ |
|
32 |
12 |
0 |
|
62.50% |
| ase / io / pickletrajectory.py |
PickleTrajectory.__len__ |
|
11 |
1 |
0 |
|
90.91% |
| ase / io / pickletrajectory.py |
PickleTrajectory.pre_write_attach |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / pickletrajectory.py |
PickleTrajectory.post_write_attach |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / pickletrajectory.py |
PickleTrajectory._call_observers |
|
3 |
2 |
0 |
|
33.33% |
| ase / io / pickletrajectory.py |
PickleTrajectory.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / pickletrajectory.py |
PickleTrajectory.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / pickletrajectory.py |
stringnify_info |
|
11 |
4 |
0 |
|
63.64% |
| ase / io / pickletrajectory.py |
unstringnify_info |
|
8 |
2 |
0 |
|
75.00% |
| ase / io / pickletrajectory.py |
dict2constraints |
|
14 |
6 |
0 |
|
57.14% |
| ase / io / pickletrajectory.py |
(no function) |
|
38 |
0 |
0 |
|
100.00% |
| ase / io / png.py |
PNG.write_header |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / png.py |
PNG._renderer |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / png.py |
PNG.write_trailer |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / png.py |
write_png |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / png.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
pa |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
pc |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / pov.py |
get_bondpairs |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
set_high_bondorder_pairs |
|
13 |
3 |
1 |
|
76.92% |
| ase / io / pov.py |
POVRAY.__init__ |
|
50 |
8 |
0 |
|
84.00% |
| ase / io / pov.py |
POVRAY.from_PlottingVariables |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
POVRAY.from_atoms |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / pov.py |
POVRAY.write_ini |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
POVRAY.write_pov |
|
105 |
26 |
0 |
|
75.24% |
| ase / io / pov.py |
POVRAY.write |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
require_pov |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / pov.py |
POVRAYInputs.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
POVRAYInputs.render |
|
9 |
3 |
0 |
|
66.67% |
| ase / io / pov.py |
POVRAYIsosurface.__init__ |
|
22 |
7 |
0 |
|
68.18% |
| ase / io / pov.py |
POVRAYIsosurface.cut_off |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
POVRAYIsosurface.cut_off |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / pov.py |
POVRAYIsosurface.set_cut_off |
|
15 |
15 |
0 |
|
0.00% |
| ase / io / pov.py |
POVRAYIsosurface.from_POVRAY |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / pov.py |
POVRAYIsosurface.wrapped_triples_section |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
POVRAYIsosurface.compute_mesh |
|
5 |
2 |
0 |
|
60.00% |
| ase / io / pov.py |
POVRAYIsosurface.format_mesh |
|
9 |
1 |
0 |
|
88.89% |
| ase / io / pov.py |
pop_deprecated |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
write_pov |
|
18 |
2 |
0 |
|
88.89% |
| ase / io / pov.py |
(no function) |
|
43 |
0 |
0 |
|
100.00% |
| ase / io / prismatic.py |
read_prismatic |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / prismatic.py |
XYZPrismaticWriter.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / prismatic.py |
XYZPrismaticWriter._get_occupancies |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / prismatic.py |
XYZPrismaticWriter._get_debye_waller_factors |
|
14 |
1 |
0 |
|
92.86% |
| ase / io / prismatic.py |
XYZPrismaticWriter._get_file_header |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / prismatic.py |
XYZPrismaticWriter.write_to_file |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / prismatic.py |
write_prismatic |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / prismatic.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / io / proteindatabank.py |
read_atom_line |
|
27 |
4 |
0 |
|
85.19% |
| ase / io / proteindatabank.py |
read_proteindatabank |
|
53 |
2 |
0 |
|
96.23% |
| ase / io / proteindatabank.py |
read_proteindatabank.build_atoms |
|
11 |
1 |
0 |
|
90.91% |
| ase / io / proteindatabank.py |
write_proteindatabank |
|
43 |
6 |
0 |
|
86.05% |
| ase / io / proteindatabank.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / py.py |
write_py |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / py.py |
array_to_string |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / py.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / qbox.py |
read_qbox |
|
32 |
1 |
0 |
|
96.88% |
| ase / io / qbox.py |
_find_blocks |
|
24 |
2 |
0 |
|
91.67% |
| ase / io / qbox.py |
_parse_frame |
|
24 |
0 |
0 |
|
100.00% |
| ase / io / qbox.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
Res.__init__ |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
Res.atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
Res.from_file |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
Res.parse_title |
|
22 |
3 |
0 |
|
86.36% |
| ase / io / res.py |
Res.from_string |
|
32 |
3 |
0 |
|
90.62% |
| ase / io / res.py |
Res.get_string |
|
24 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
Res.__str__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
Res.write_file |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
Res.print_title |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
read_res |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / res.py |
write_res |
|
16 |
2 |
0 |
|
87.50% |
| ase / io / res.py |
(no function) |
|
23 |
0 |
0 |
|
100.00% |
| ase / io / rmc6f.py |
_read_construct_regex |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / rmc6f.py |
_read_line_of_atoms_section |
|
23 |
1 |
0 |
|
95.65% |
| ase / io / rmc6f.py |
_read_process_rmc6f_lines_to_pos_and_cell |
|
38 |
2 |
0 |
|
94.74% |
| ase / io / rmc6f.py |
_write_output_column_format |
|
23 |
0 |
0 |
|
100.00% |
| ase / io / rmc6f.py |
_write_output |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / rmc6f.py |
read_rmc6f |
|
23 |
2 |
0 |
|
91.30% |
| ase / io / rmc6f.py |
write_rmc6f |
|
52 |
5 |
0 |
|
90.38% |
| ase / io / rmc6f.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / sdf.py |
get_num_atoms_sdf_v2000 |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / sdf.py |
read_sdf |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / sdf.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / siesta.py |
_labelize |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / siesta.py |
_is_block |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / siesta.py |
_get_stripped_lines |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / siesta.py |
_read_fdf_lines |
|
31 |
23 |
0 |
|
25.81% |
| ase / io / siesta.py |
read_fdf |
|
24 |
3 |
0 |
|
87.50% |
| ase / io / siesta.py |
read_struct_out |
|
13 |
0 |
0 |
|
100.00% |
| ase / io / siesta.py |
read_siesta_xv |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / siesta.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / io / siesta_input.py |
SiestaInput.is_along_cartesian |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / siesta_input.py |
SiestaInput.generate_kpts |
|
19 |
2 |
0 |
|
89.47% |
| ase / io / siesta_input.py |
SiestaInput.get_species |
|
26 |
0 |
0 |
|
100.00% |
| ase / io / siesta_input.py |
SiestaInput.make_xyz_constraints |
|
20 |
20 |
0 |
|
0.00% |
| ase / io / siesta_input.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
OutputReader.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
OutputReader.read_results |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
OutputReader._prefixed |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
OutputReader.read_bands |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
OutputReader.read_number_of_grid_points |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / siesta_output.py |
OutputReader.read_energy |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
OutputReader.read_forces_stress |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
OutputReader.read_eigenvalues |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
OutputReader.read_kpoints |
|
15 |
2 |
0 |
|
86.67% |
| ase / io / siesta_output.py |
OutputReader.read_dipole |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
read_bands_file |
|
22 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
resolve_band_structure |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / siesta_output.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / io / sys.py |
read_sys |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / sys.py |
write_sys |
|
13 |
0 |
0 |
|
100.00% |
| ase / io / sys.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
Trajectory |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryWriter.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryWriter.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryWriter.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryWriter.set_description |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryWriter._open |
|
10 |
2 |
0 |
|
80.00% |
| ase / io / trajectory.py |
TrajectoryWriter.write |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryWriter._write_atoms |
|
47 |
3 |
0 |
|
93.62% |
| ase / io / trajectory.py |
TrajectoryWriter.close |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryWriter.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryReader.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryReader.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryReader.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryReader._open |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryReader._read_header |
|
11 |
1 |
0 |
|
90.91% |
| ase / io / trajectory.py |
TrajectoryReader.close |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryReader.__getitem__ |
|
21 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryReader.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
TrajectoryReader.__iter__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
SlicedTrajectory.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
SlicedTrajectory.__getitem__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
SlicedTrajectory.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
get_header_data |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
headers_equal |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
read_atoms |
|
18 |
5 |
0 |
|
72.22% |
| ase / io / trajectory.py |
write_atoms |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
read_traj |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
defer_compression |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
write_traj |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / trajectory.py |
OldCalculatorWrapper.__init__ |
|
5 |
5 |
0 |
|
0.00% |
| ase / io / trajectory.py |
OldCalculatorWrapper.get_property |
|
11 |
11 |
0 |
|
0.00% |
| ase / io / trajectory.py |
convert |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
main |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
(no function) |
|
55 |
0 |
2 |
|
100.00% |
| ase / io / turbomole.py |
read_turbomole |
|
30 |
1 |
0 |
|
96.67% |
| ase / io / turbomole.py |
TurbomoleFormatError.__init__ |
|
3 |
3 |
0 |
|
0.00% |
| ase / io / turbomole.py |
read_turbomole_gradient |
|
51 |
51 |
0 |
|
0.00% |
| ase / io / turbomole.py |
write_turbomole |
|
18 |
0 |
0 |
|
100.00% |
| ase / io / turbomole.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
open |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / ulm.py |
align |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
writeint |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / ulm.py |
readints |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / ulm.py |
file_has_fileno |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Writer.__init__ |
|
34 |
2 |
0 |
|
94.12% |
| ase / io / ulm.py |
Writer.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Writer.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Writer.add_array |
|
10 |
1 |
0 |
|
90.00% |
| ase / io / ulm.py |
Writer._write_header |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Writer.fill |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Writer.sync |
|
26 |
1 |
0 |
|
96.15% |
| ase / io / ulm.py |
Writer.write |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Writer.child |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Writer.close |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Writer.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.add_array |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.fill |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.sync |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.write |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.child |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.close |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
DummyWriter.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
read_header |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.__init__ |
|
18 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader._parse_data |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.get_tag |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.keys |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.asdict |
|
8 |
1 |
0 |
|
87.50% |
| ase / io / ulm.py |
Reader.__getattr__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.__contains__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.__iter__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.get |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.proxy |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader._read_data |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.__getitem__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
Reader.tostr |
|
13 |
13 |
0 |
|
0.00% |
| ase / io / ulm.py |
Reader.__str__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / ulm.py |
Reader.close |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
NDArrayReader.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
NDArrayReader.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
NDArrayReader.read |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
NDArrayReader.__getitem__ |
|
22 |
4 |
0 |
|
81.82% |
| ase / io / ulm.py |
NDArrayReader.proxy |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / ulm.py |
print_ulm_info |
|
8 |
8 |
0 |
|
0.00% |
| ase / io / ulm.py |
copy |
|
20 |
2 |
0 |
|
90.00% |
| ase / io / ulm.py |
(no function) |
|
68 |
0 |
1 |
|
100.00% |
| ase / io / utils.py |
normalize |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
complete_camera_vectors |
|
23 |
10 |
0 |
|
56.52% |
| ase / io / utils.py |
get_cell_vertex_points |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
update_line_order_for_atoms |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
combine_bboxes |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
has_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.__init__ |
|
32 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.to_dict |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / utils.py |
PlottingVariables.d |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.set_rotation |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.update_image_plane_offset_and_size_from_structure |
|
39 |
10 |
0 |
|
74.36% |
| ase / io / utils.py |
PlottingVariables.center_camera_on_position |
|
7 |
1 |
0 |
|
85.71% |
| ase / io / utils.py |
PlottingVariables.get_bbox |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.set_rotation_from_camera_directions |
|
14 |
1 |
0 |
|
92.86% |
| ase / io / utils.py |
PlottingVariables.get_rotation_angles |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.get_rotation_angles_string |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.update_patch_and_line_vars |
|
21 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.to_image_plane_positions |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.to_atom_positions |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.get_bbox_from_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.get_bbox_from_cell |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.get_image_plane_center |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.get_atom_direction |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.get_camera_direction |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.get_camera_up |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
PlottingVariables.get_camera_right |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
cell_to_lines |
|
22 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
make_patch_list |
|
33 |
7 |
0 |
|
78.79% |
| ase / io / utils.py |
ImageChunk.build |
|
0 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
ImageIterator.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
ImageIterator.__call__ |
|
8 |
2 |
0 |
|
75.00% |
| ase / io / utils.py |
ImageIterator._getslice |
|
12 |
2 |
0 |
|
83.33% |
| ase / io / utils.py |
verify_cell_for_export |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / utils.py |
verify_dictionary |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / utils.py |
segment_list |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / utils.py |
(no function) |
|
54 |
0 |
0 |
|
100.00% |
| ase / io / v_sim.py |
read_v_sim |
|
51 |
5 |
0 |
|
90.20% |
| ase / io / v_sim.py |
write_v_sim |
|
19 |
5 |
0 |
|
73.68% |
| ase / io / v_sim.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
parse_poscar_scaling_factor |
|
11 |
2 |
0 |
|
81.82% |
| ase / io / vasp.py |
get_atomtypes |
|
21 |
6 |
0 |
|
71.43% |
| ase / io / vasp.py |
atomtypes_outpot |
|
16 |
1 |
0 |
|
93.75% |
| ase / io / vasp.py |
get_atomtypes_from_formula |
|
7 |
7 |
0 |
|
0.00% |
| ase / io / vasp.py |
read_vasp |
|
8 |
1 |
0 |
|
87.50% |
| ase / io / vasp.py |
read_vasp_configuration |
|
67 |
6 |
0 |
|
91.04% |
| ase / io / vasp.py |
read_lattice_velocities |
|
6 |
6 |
0 |
|
0.00% |
| ase / io / vasp.py |
read_velocities_if_present |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
set_constraints |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
iread_vasp_out |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
read_vasp_out |
|
4 |
1 |
0 |
|
75.00% |
| ase / io / vasp.py |
read_vasp_xdatcar |
|
29 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
__get_xml_parameter |
|
12 |
2 |
0 |
|
83.33% |
| ase / io / vasp.py |
__get_xml_parameter.to_bool |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
read_vasp_xml |
|
157 |
13 |
0 |
|
91.72% |
| ase / io / vasp.py |
write_vasp_xdatcar |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
_write_xdatcar_header |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
_write_xdatcar_config |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
_symbol_count_from_symbols |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
write_vasp |
|
43 |
4 |
0 |
|
90.70% |
| ase / io / vasp.py |
_handle_ase_constraints |
|
17 |
2 |
0 |
|
88.24% |
| ase / io / vasp.py |
_symbol_count_string |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / vasp.py |
(no function) |
|
42 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / __init__.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / incar_writer.py |
write_incar |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / vasp_parsers / incar_writer.py |
generate_incar_lines |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / incar_writer.py |
generate_line |
|
13 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / incar_writer.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
UnableToLocateDelimiter.__init__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
_check_line |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
find_next_non_empty_line |
|
5 |
1 |
0 |
|
80.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
search_lines |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
convert_vasp_outcar_stress |
|
6 |
1 |
0 |
|
83.33% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
read_constraints_from_file |
|
7 |
2 |
0 |
|
71.43% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
VaspPropertyParser.get_name |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
VaspPropertyParser.has_property |
|
0 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
VaspPropertyParser.get_line |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
VaspPropertyParser.parse |
|
0 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
SimpleProperty.__init__ |
|
3 |
1 |
0 |
|
66.67% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
SimpleProperty.has_property |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
VaspChunkPropertyParser.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
VaspChunkPropertyParser.get_from_header |
|
4 |
2 |
0 |
|
50.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Spinpol.parse |
|
5 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
SpeciesTypes.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
SpeciesTypes.species |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
SpeciesTypes.get_species |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
SpeciesTypes._make_returnval |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
SpeciesTypes.parse |
|
12 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
IonsPerSpecies.parse |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
KpointHeader.has_property |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
KpointHeader.parse |
|
21 |
1 |
0 |
|
95.24% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Stress.parse |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Cell.parse |
|
7 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
PositionsAndForces.parse |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Magmom.has_property |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Magmom.parse |
|
8 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Magmoms.has_property |
|
10 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Magmoms.parse |
|
21 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
EFermi.parse |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Energy.parse |
|
9 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Kpoints.has_property |
|
10 |
2 |
0 |
|
80.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
Kpoints.parse |
|
27 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
DefaultParsersContainer.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
DefaultParsersContainer.parsers_dct |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
DefaultParsersContainer.make_parsers |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
DefaultParsersContainer.remove_parser |
|
1 |
1 |
0 |
|
0.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
DefaultParsersContainer.add_parser |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
TypeParser.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
TypeParser.parsers |
|
1 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
TypeParser.parsers |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
TypeParser._check_parsers |
|
0 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
TypeParser.parse |
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7 |
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| ase / io / vasp_parsers / vasp_outcar_parsers.py |
ChunkParser.__init__ |
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ChunkParser.header |
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HeaderParser.build |
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OutcarChunkParser.__init__ |
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OutcarChunkParser.build |
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| ase / io / vasp_parsers / vasp_outcar_parsers.py |
OutcarHeaderParser.__init__ |
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OutcarHeaderParser.workdir |
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OutcarHeaderParser.workdir |
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OutcarHeaderParser._build_symbols |
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| ase / io / vasp_parsers / vasp_outcar_parsers.py |
OutcarHeaderParser._get_constraint |
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4 |
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OutcarHeaderParser.build |
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OUTCARChunk.__init__ |
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OUTCARChunk.build |
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build_header |
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build_chunk |
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| ase / io / vtkxml.py |
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36 |
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| ase / io / wannier90.py |
read_wout_all |
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38 |
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read_wout |
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read_scf |
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10 |
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read_struct |
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58 |
21 |
0 |
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write_struct |
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32 |
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cellconst |
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7 |
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8 |
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16 |
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write_x3d |
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write_html |
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X3D.__init__ |
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wireframe_face |
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element |
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24 |
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| ase / io / xsd.py |
read_xsd |
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44 |
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0 |
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SetChild |
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SetBasicChilds |
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51 |
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76 |
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91 |
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iread_xsf._line_generator_func |
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11 |
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64 |
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0 |
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5 |
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| ase / io / xtd.py |
read_arcfile |
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29 |
4 |
0 |
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11 |
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15 |
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8 |
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5 |
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require |
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2 |
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6 |
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parse_zmatrix |
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6 |
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| ase / lattice / __init__.py |
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8 |
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9 |
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Variant.__init__ |
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8 |
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Variant.__str__ |
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2 |
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bravaisclass.decorate |
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19 |
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Cubic.__init__ |
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1 |
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CUB._cell |
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1 |
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0 |
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FCC._cell |
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1 |
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0 |
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BCC._cell |
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1 |
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TET.__init__ |
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1 |
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TET._cell |
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1 |
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BCT.__init__ |
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1 |
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BCT._cell |
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1 |
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0 |
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BCT._variant_name |
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BCT._special_points |
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10 |
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0 |
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| ase / lattice / __init__.py |
check_orc |
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2 |
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0 |
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Orthorhombic.__init__ |
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ORC._cell |
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ORCF._cell |
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1 |
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ORCF._special_points |
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15 |
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ORCF._variant_name |
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4 |
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ORCI._cell |
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1 |
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0 |
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ORCI._special_points |
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9 |
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ORCC.__init__ |
|
3 |
0 |
0 |
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ORCC._cell |
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1 |
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0 |
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ORCC._special_points |
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3 |
0 |
0 |
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HEX.__init__ |
|
1 |
0 |
0 |
|
100.00% |
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HEX._cell |
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2 |
0 |
0 |
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100.00% |
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RHL.__init__ |
|
3 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
RHL._cell |
|
8 |
0 |
0 |
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100.00% |
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RHL._variant_name |
|
1 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
RHL._special_points |
|
9 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
check_mcl |
|
2 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
MCL.__init__ |
|
2 |
0 |
0 |
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100.00% |
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MCL._cell |
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2 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
MCL._special_points |
|
5 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
MCL._variant_name |
|
2 |
2 |
0 |
|
0.00% |
| ase / lattice / __init__.py |
MCLC.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
MCLC._cell |
|
2 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
MCLC._variant_name |
|
23 |
2 |
0 |
|
91.30% |
| ase / lattice / __init__.py |
MCLC._special_points |
|
30 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
TRI.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
TRI._cell |
|
9 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
TRI._variant_name |
|
21 |
1 |
0 |
|
95.24% |
| ase / lattice / __init__.py |
TRI._variant_name.raise_unconventional |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
TRI._special_points |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
get_subset_points |
|
2 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
OBL.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
OBL._cell |
|
3 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
OBL._special_points |
|
5 |
0 |
0 |
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| ase / lattice / __init__.py |
HEX2D.__init__ |
|
1 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
HEX2D._cell |
|
2 |
0 |
0 |
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| ase / lattice / __init__.py |
check_rect |
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2 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
RECT.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
RECT._cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
CRECT.__init__ |
|
3 |
0 |
0 |
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100.00% |
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CRECT._cell |
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3 |
0 |
0 |
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100.00% |
| ase / lattice / __init__.py |
CRECT._special_points |
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7 |
0 |
0 |
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SQR.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
SQR._cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
LINE.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
LINE._cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
celldiff |
|
10 |
1 |
0 |
|
90.00% |
| ase / lattice / __init__.py |
get_lattice_from_canonical_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
LatticeMatcher.__init__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
LatticeMatcher.match |
|
15 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
Match.orthogonality_defect |
|
2 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
identify_lattice |
|
11 |
1 |
0 |
|
90.91% |
| ase / lattice / __init__.py |
flip_2d_handedness |
|
2 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher._check |
|
6 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.match |
|
5 |
1 |
0 |
|
80.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.query |
|
7 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.LINE |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.SQR |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.RECT |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.CRECT |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.HEX2D |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.OBL |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.CUB |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.FCC |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.BCC |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.TET |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher._bct_orci_lengths |
|
5 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.BCT |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.HEX |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.RHL |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.ORC |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.ORCF |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.ORCI |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher._orcc_ab |
|
6 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.ORCC |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.MCL |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.MCLC |
|
13 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
NormalizedLatticeMatcher.TRI |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
match_to_lattice |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
all_variants |
|
61 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
all_variants.get_tri |
|
3 |
0 |
0 |
|
100.00% |
| ase / lattice / __init__.py |
(no function) |
|
224 |
0 |
0 |
|
100.00% |
| ase / lattice / bravais.py |
Bravais.__call__ |
|
26 |
7 |
0 |
|
73.08% |
| ase / lattice / bravais.py |
Bravais.align |
|
39 |
14 |
0 |
|
64.10% |
| ase / lattice / bravais.py |
Bravais.make_list_of_atoms |
|
36 |
1 |
0 |
|
97.22% |
| ase / lattice / bravais.py |
Bravais.process_element |
|
23 |
10 |
0 |
|
56.52% |
| ase / lattice / bravais.py |
Bravais.convert_to_natural_basis |
|
8 |
0 |
0 |
|
100.00% |
| ase / lattice / bravais.py |
Bravais.calc_num_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / bravais.py |
Bravais.make_unit_cell |
|
43 |
0 |
0 |
|
100.00% |
| ase / lattice / bravais.py |
Bravais.inside |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / bravais.py |
Bravais.put_atom |
|
16 |
2 |
0 |
|
87.50% |
| ase / lattice / bravais.py |
Bravais.find_directions |
|
45 |
12 |
0 |
|
73.33% |
| ase / lattice / bravais.py |
Bravais.print_directions_and_miller |
|
6 |
6 |
0 |
|
0.00% |
| ase / lattice / bravais.py |
MillerInfo.miller_to_direction |
|
1 |
1 |
0 |
|
0.00% |
| ase / lattice / bravais.py |
cross |
|
1 |
0 |
0 |
|
100.00% |
| ase / lattice / bravais.py |
reduceindex |
|
12 |
1 |
0 |
|
91.67% |
| ase / lattice / bravais.py |
(no function) |
|
26 |
0 |
0 |
|
100.00% |
| ase / lattice / compounds.py |
(no function) |
|
31 |
0 |
0 |
|
100.00% |
| ase / lattice / cubic.py |
SimpleCubicFactory.get_lattice_constant |
|
3 |
1 |
0 |
|
66.67% |
| ase / lattice / cubic.py |
SimpleCubicFactory.make_crystal_basis |
|
4 |
0 |
0 |
|
100.00% |
| ase / lattice / cubic.py |
SimpleCubicFactory.check_basis_volume |
|
6 |
0 |
0 |
|
100.00% |
| ase / lattice / cubic.py |
SimpleCubicFactory.find_directions |
|
5 |
0 |
0 |
|
100.00% |
| ase / lattice / cubic.py |
SimpleCubicFactory.find_ortho |
|
8 |
6 |
0 |
|
25.00% |
| ase / lattice / cubic.py |
(no function) |
|
36 |
0 |
0 |
|
100.00% |
| ase / lattice / hexagonal.py |
HexagonalFactory.make_crystal_basis |
|
10 |
1 |
0 |
|
90.00% |
| ase / lattice / hexagonal.py |
HexagonalFactory.find_directions |
|
15 |
1 |
0 |
|
93.33% |
| ase / lattice / hexagonal.py |
HexagonalFactory.print_directions_and_miller |
|
6 |
6 |
0 |
|
0.00% |
| ase / lattice / hexagonal.py |
HexagonalFactory.print_four_vector |
|
7 |
7 |
0 |
|
0.00% |
| ase / lattice / hexagonal.py |
(no function) |
|
20 |
0 |
0 |
|
100.00% |
| ase / lattice / monoclinic.py |
SimpleMonoclinicFactory.make_crystal_basis |
|
7 |
7 |
0 |
|
0.00% |
| ase / lattice / monoclinic.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / lattice / orthorhombic.py |
SimpleOrthorhombicFactory.get_lattice_constant |
|
3 |
3 |
0 |
|
0.00% |
| ase / lattice / orthorhombic.py |
SimpleOrthorhombicFactory.make_crystal_basis |
|
20 |
20 |
0 |
|
0.00% |
| ase / lattice / orthorhombic.py |
SimpleOrthorhombicFactory.check_basis_volume |
|
6 |
6 |
0 |
|
0.00% |
| ase / lattice / orthorhombic.py |
BaseCenteredOrthorhombicFactory.check_basis_volume |
|
4 |
4 |
0 |
|
0.00% |
| ase / lattice / orthorhombic.py |
BodyCenteredOrthorhombicFactory.check_basis_volume |
|
4 |
4 |
0 |
|
0.00% |
| ase / lattice / orthorhombic.py |
FaceCenteredOrthorhombicFactory.check_basis_volume |
|
4 |
4 |
0 |
|
0.00% |
| ase / lattice / orthorhombic.py |
(no function) |
|
34 |
0 |
0 |
|
100.00% |
| ase / lattice / tetragonal.py |
_Tetragonalize.make_crystal_basis |
|
8 |
8 |
0 |
|
0.00% |
| ase / lattice / tetragonal.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / lattice / triclinic.py |
TriclinicFactory.get_lattice_constant |
|
3 |
1 |
0 |
|
66.67% |
| ase / lattice / triclinic.py |
TriclinicFactory.make_crystal_basis |
|
34 |
1 |
0 |
|
97.06% |
| ase / lattice / triclinic.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / md / __init__.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
DiffusionCoefficient.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
DiffusionCoefficient.no_of_types_of_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
DiffusionCoefficient.slopes |
|
3 |
1 |
0 |
|
66.67% |
| ase / md / analysis.py |
DiffusionCoefficient.slopes |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
DiffusionCoefficient._initialise_arrays |
|
8 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
DiffusionCoefficient.calculate |
|
25 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
DiffusionCoefficient._fit_data |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
DiffusionCoefficient.get_diffusion_coefficients |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
DiffusionCoefficient.plot |
|
29 |
29 |
0 |
|
0.00% |
| ase / md / analysis.py |
DiffusionCoefficient.print_data |
|
12 |
12 |
0 |
|
0.00% |
| ase / md / analysis.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / md / andersen.py |
Andersen.__init__ |
|
9 |
3 |
0 |
|
66.67% |
| ase / md / andersen.py |
Andersen.set_temperature |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / andersen.py |
Andersen.set_andersen_prob |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / andersen.py |
Andersen.set_timestep |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / andersen.py |
Andersen.boltzmann_random |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / andersen.py |
Andersen.get_maxwell_boltzmann_velocities |
|
5 |
0 |
0 |
|
100.00% |
| ase / md / andersen.py |
Andersen.step |
|
29 |
0 |
0 |
|
100.00% |
| ase / md / andersen.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / md / bussi.py |
Bussi.__init__ |
|
13 |
0 |
0 |
|
100.00% |
| ase / md / bussi.py |
Bussi.scale_velocities |
|
5 |
0 |
0 |
|
100.00% |
| ase / md / bussi.py |
Bussi.calculate_alpha |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / bussi.py |
Bussi.step |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / bussi.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
subtract_projection |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
normalize |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
ContourExploration.__init__ |
|
29 |
1 |
0 |
|
96.55% |
| ase / md / contour_exploration.py |
ContourExploration.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
ContourExploration.run |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
ContourExploration.log |
|
10 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
ContourExploration.rand_vect |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
ContourExploration.create_drift_unit_vector |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
ContourExploration.compute_step_contributions |
|
9 |
3 |
0 |
|
66.67% |
| ase / md / contour_exploration.py |
ContourExploration._compute_update_without_fs |
|
9 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
ContourExploration._compute_update_with_fs |
|
26 |
1 |
0 |
|
96.15% |
| ase / md / contour_exploration.py |
ContourExploration.update_previous_energies |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
ContourExploration.compute_potentiostat_step_size |
|
7 |
1 |
0 |
|
85.71% |
| ase / md / contour_exploration.py |
ContourExploration.step |
|
37 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / md / fix.py |
FixRotation.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / fix.py |
FixRotation.__call__ |
|
17 |
0 |
0 |
|
100.00% |
| ase / md / fix.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / langevin.py |
Langevin.__init__ |
|
14 |
4 |
0 |
|
71.43% |
| ase / md / langevin.py |
Langevin.todict |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / langevin.py |
Langevin.set_temperature |
|
2 |
2 |
0 |
|
0.00% |
| ase / md / langevin.py |
Langevin.set_friction |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / langevin.py |
Langevin.set_timestep |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / langevin.py |
Langevin.updatevars |
|
10 |
0 |
0 |
|
100.00% |
| ase / md / langevin.py |
Langevin.step |
|
29 |
0 |
0 |
|
100.00% |
| ase / md / langevin.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB.__init__ |
|
31 |
6 |
0 |
|
80.65% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._set_externalstress_hydrostatic |
|
23 |
9 |
0 |
|
60.87% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._set_P_tau |
|
7 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._set_barostat_mass |
|
9 |
2 |
0 |
|
77.78% |
| ase / md / langevinbaoab.py |
LangevinBAOAB.set_temperature |
|
14 |
1 |
0 |
|
92.86% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._update_accel |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._update_force_eps |
|
11 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._BAOAB_B |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._barostat_BAOAB_B |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._BAOAB_A |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._barostat_BAOAB_A |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._BAOAB_OU |
|
11 |
1 |
0 |
|
90.91% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._barostat_BAOAB_OU |
|
9 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB._barostat_BAOAB_OU_gamma_mod |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
LangevinBAOAB.step |
|
20 |
0 |
0 |
|
100.00% |
| ase / md / langevinbaoab.py |
(no function) |
|
23 |
0 |
0 |
|
100.00% |
| ase / md / logger.py |
MDLogger.__init__ |
|
29 |
9 |
0 |
|
68.97% |
| ase / md / logger.py |
MDLogger.__del__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / logger.py |
MDLogger.__call__ |
|
16 |
4 |
0 |
|
75.00% |
| ase / md / logger.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / md / md.py |
process_temperature |
|
12 |
8 |
0 |
|
33.33% |
| ase / md / md.py |
MolecularDynamics.__init__ |
|
12 |
1 |
0 |
|
91.67% |
| ase / md / md.py |
MolecularDynamics.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / md.py |
MolecularDynamics.irun |
|
13 |
0 |
0 |
|
100.00% |
| ase / md / md.py |
MolecularDynamics.log |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / md.py |
MolecularDynamics.run |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / md.py |
MolecularDynamics.get_time |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / md.py |
MolecularDynamics.converged |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / md.py |
MolecularDynamics._get_com_velocity |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / md.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT.__init__ |
|
17 |
1 |
0 |
|
94.12% |
| ase / md / melchionna.py |
MelchionnaNPT.set_temperature |
|
2 |
2 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT.set_stress |
|
10 |
7 |
0 |
|
30.00% |
| ase / md / melchionna.py |
MelchionnaNPT.set_mask |
|
10 |
3 |
0 |
|
70.00% |
| ase / md / melchionna.py |
MelchionnaNPT.set_fraction_traceless |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT.get_strain_rate |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT.set_strain_rate |
|
5 |
5 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT.get_time |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT.irun |
|
5 |
1 |
0 |
|
80.00% |
| ase / md / melchionna.py |
MelchionnaNPT.run |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT.have_the_atoms_been_changed |
|
11 |
4 |
0 |
|
63.64% |
| ase / md / melchionna.py |
MelchionnaNPT.step |
|
28 |
2 |
0 |
|
92.86% |
| ase / md / melchionna.py |
MelchionnaNPT.forcecalculator |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT.stresscalculator |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT.initialize |
|
12 |
1 |
0 |
|
91.67% |
| ase / md / melchionna.py |
MelchionnaNPT.get_gibbs_free_energy |
|
12 |
12 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT.get_center_of_mass_momentum |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT.zero_center_of_mass_momentum |
|
5 |
1 |
0 |
|
80.00% |
| ase / md / melchionna.py |
MelchionnaNPT.attach_atoms |
|
14 |
14 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT.attach |
|
4 |
2 |
0 |
|
50.00% |
| ase / md / melchionna.py |
MelchionnaNPT.get_init_data |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT.get_data |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT.read_from_trajectory |
|
19 |
19 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT._getbox |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._getmasses |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._separatetrace |
|
2 |
2 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT._warning |
|
2 |
2 |
0 |
|
0.00% |
| ase / md / melchionna.py |
MelchionnaNPT._calculate_q_future |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._calculate_q_past_and_future |
|
13 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._calculate_q_past_and_future.ekin |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._initialize_eta_h |
|
8 |
2 |
0 |
|
75.00% |
| ase / md / melchionna.py |
MelchionnaNPT._isuppertriangular |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._islowertriangular |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._istriangular |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._maketriangular |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._calculateconstants |
|
8 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._setbox_and_positions |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._synchronize |
|
0 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._getnatoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / melchionna.py |
MelchionnaNPT._make_special_q_arrays |
|
4 |
4 |
0 |
|
0.00% |
| ase / md / melchionna.py |
WeakMethodWrapper.__init__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / md / melchionna.py |
WeakMethodWrapper.__call__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / md / melchionna.py |
(no function) |
|
56 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainNVT.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainNVT.step |
|
7 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainNVT.get_conserved_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainNVT._update_atoms |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainNVT._get_forces |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainNVT._integrate_q |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainNVT._integrate_p |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainThermostat.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainThermostat.get_thermostat_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainThermostat.integrate_nhc |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainThermostat._integrate_p_eta_j |
|
8 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainThermostat._integrate_eta |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainThermostat._integrate_nhc_p |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
NoseHooverChainThermostat._integrate_nhc_loop |
|
9 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT.__init__ |
|
16 |
1 |
0 |
|
93.75% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT.step |
|
12 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT.get_conserved_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT._update_atoms |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT._get_volume |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT._get_forces |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT._get_pressure |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT._integrate_q |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT._integrate_p |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT._integrate_q_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKNPT._integrate_p_cell |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKBarostat.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKBarostat.W |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKBarostat.get_barostat_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKBarostat.integrate_nhc_baro |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKBarostat._integrate_nhc_baro_loop |
|
9 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKBarostat._integrate_p_xi_j |
|
8 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKBarostat._integrate_xi |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
IsotropicMTKBarostat._integrate_nhc_p_eps |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT.__init__ |
|
14 |
1 |
0 |
|
92.86% |
| ase / md / nose_hoover_chain.py |
MTKNPT.step |
|
12 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT.get_conserved_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT._update_atoms |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT._get_volume |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT._get_forces |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT._get_stress |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT._integrate_q |
|
5 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT._integrate_p |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT._integrate_q_cell |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKNPT._integrate_p_cell |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKBarostat.__init__ |
|
13 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKBarostat.W |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKBarostat.get_barostat_energy |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKBarostat.integrate_nhc_baro |
|
4 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKBarostat._integrate_nhc_baro_loop |
|
9 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKBarostat._integrate_p_xi_j |
|
8 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKBarostat._integrate_xi |
|
2 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
MTKBarostat._integrate_nhc_p_eps |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nose_hoover_chain.py |
(no function) |
|
67 |
0 |
0 |
|
100.00% |
| ase / md / npt.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.__init__ |
|
9 |
3 |
0 |
|
66.67% |
| ase / md / nptberendsen.py |
NPTBerendsen.set_taup |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.get_taup |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.set_pressure |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.get_pressure |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.set_compressibility |
|
1 |
0 |
0 |
|
100.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.get_compressibility |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.set_timestep |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.get_timestep |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.scale_positions_and_cell |
|
7 |
0 |
0 |
|
100.00% |
| ase / md / nptberendsen.py |
NPTBerendsen.step |
|
15 |
0 |
0 |
|
100.00% |
| ase / md / nptberendsen.py |
NPTBerendsen._process_pressure |
|
7 |
4 |
0 |
|
42.86% |
| ase / md / nptberendsen.py |
Inhomogeneous_NPTBerendsen.__init__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
Inhomogeneous_NPTBerendsen.scale_positions_and_cell |
|
14 |
14 |
0 |
|
0.00% |
| ase / md / nptberendsen.py |
(no function) |
|
21 |
0 |
0 |
|
100.00% |
| ase / md / nvtberendsen.py |
NVTBerendsen.__init__ |
|
10 |
4 |
0 |
|
60.00% |
| ase / md / nvtberendsen.py |
NVTBerendsen.set_taut |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nvtberendsen.py |
NVTBerendsen.get_taut |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nvtberendsen.py |
NVTBerendsen.set_temperature |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nvtberendsen.py |
NVTBerendsen.get_temperature |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nvtberendsen.py |
NVTBerendsen.set_timestep |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nvtberendsen.py |
NVTBerendsen.get_timestep |
|
1 |
1 |
0 |
|
0.00% |
| ase / md / nvtberendsen.py |
NVTBerendsen.scale_velocities |
|
11 |
1 |
0 |
|
90.91% |
| ase / md / nvtberendsen.py |
NVTBerendsen.step |
|
14 |
0 |
0 |
|
100.00% |
| ase / md / nvtberendsen.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / md / switch_langevin.py |
SwitchLangevin.__init__ |
|
13 |
3 |
0 |
|
76.92% |
| ase / md / switch_langevin.py |
SwitchLangevin.run |
|
14 |
0 |
0 |
|
100.00% |
| ase / md / switch_langevin.py |
SwitchLangevin.get_free_energy_difference |
|
7 |
1 |
0 |
|
85.71% |
| ase / md / switch_langevin.py |
get_lambda |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / switch_langevin.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / md / velocitydistribution.py |
force_temperature |
|
11 |
2 |
0 |
|
81.82% |
| ase / md / velocitydistribution.py |
_maxwellboltzmanndistribution |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / velocitydistribution.py |
MaxwellBoltzmannDistribution |
|
14 |
6 |
0 |
|
57.14% |
| ase / md / velocitydistribution.py |
Stationary |
|
10 |
0 |
0 |
|
100.00% |
| ase / md / velocitydistribution.py |
ZeroRotation |
|
11 |
0 |
0 |
|
100.00% |
| ase / md / velocitydistribution.py |
n_BE |
|
5 |
1 |
0 |
|
80.00% |
| ase / md / velocitydistribution.py |
phonon_harmonics |
|
44 |
17 |
0 |
|
61.36% |
| ase / md / velocitydistribution.py |
PhononHarmonics |
|
3 |
0 |
0 |
|
100.00% |
| ase / md / velocitydistribution.py |
(no function) |
|
16 |
0 |
0 |
|
100.00% |
| ase / md / verlet.py |
VelocityVerlet.step |
|
14 |
0 |
0 |
|
100.00% |
| ase / md / verlet.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / __init__.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / mep / autoneb.py |
_forbid_optimizer_string |
|
11 |
6 |
0 |
|
45.45% |
| ase / mep / autoneb.py |
AutoNEB.__init__ |
|
24 |
2 |
0 |
|
91.67% |
| ase / mep / autoneb.py |
AutoNEB.execute_one_neb |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / autoneb.py |
AutoNEB.iter_trajpath |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / autoneb.py |
AutoNEB._execute_one_neb |
|
49 |
13 |
0 |
|
73.47% |
| ase / mep / autoneb.py |
AutoNEB.run |
|
134 |
40 |
0 |
|
70.15% |
| ase / mep / autoneb.py |
AutoNEB.__initialize__ |
|
33 |
10 |
0 |
|
69.70% |
| ase / mep / autoneb.py |
AutoNEB.get_energies |
|
7 |
0 |
0 |
|
100.00% |
| ase / mep / autoneb.py |
AutoNEB.get_energies_one_image |
|
5 |
2 |
0 |
|
60.00% |
| ase / mep / autoneb.py |
AutoNEB.get_highest_energy_index |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / autoneb.py |
AutoNEB.which_images_to_run_on |
|
22 |
2 |
0 |
|
90.91% |
| ase / mep / autoneb.py |
seriel_writer.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / autoneb.py |
seriel_writer.write |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / autoneb.py |
store_E_and_F_in_spc |
|
13 |
10 |
0 |
|
23.08% |
| ase / mep / autoneb.py |
(no function) |
|
31 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerOptimizable.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerOptimizable.converged |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
normalize |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
parallel_vector |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
perpendicular_vector |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
rotate_vectors |
|
5 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.__init__ |
|
21 |
11 |
0 |
|
47.62% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.converge_to_eigenmode |
|
45 |
5 |
0 |
|
88.89% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.log |
|
5 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.get_rotational_force |
|
7 |
2 |
0 |
|
71.43% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.update_curvature |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.update_eigenmode |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.get_eigenmode |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.get_curvature |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.get_control |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.update_center_forces |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.update_virtual_forces |
|
7 |
2 |
0 |
|
71.43% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.update_virtual_positions |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.set_up_for_eigenmode_search |
|
5 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
DimerEigenmodeSearch.set_up_for_optimization_step |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeControl.__init__ |
|
8 |
2 |
0 |
|
75.00% |
| ase / mep / dimer.py |
MinModeControl.initialize_logfiles |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeControl.log |
|
0 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeControl.set_parameter |
|
6 |
3 |
0 |
|
50.00% |
| ase / mep / dimer.py |
MinModeControl.get_parameter |
|
4 |
2 |
0 |
|
50.00% |
| ase / mep / dimer.py |
MinModeControl.get_logfile |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeControl.get_eigenmode_logfile |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeControl.get_counter |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeControl.increment_counter |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeControl.reset_counter |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeControl.reset_all_counters |
|
2 |
2 |
0 |
|
0.00% |
| ase / mep / dimer.py |
DimerControl.log |
|
12 |
1 |
0 |
|
91.67% |
| ase / mep / dimer.py |
MinModeAtoms.__init__ |
|
33 |
12 |
0 |
|
63.64% |
| ase / mep / dimer.py |
MinModeAtoms.__ase_optimizable__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.save_original_forces |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.initialize_eigenmodes |
|
29 |
17 |
0 |
|
41.38% |
| ase / mep / dimer.py |
MinModeAtoms.calculation_required |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.calculate_real_forces_and_energies |
|
8 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.get_potential_energy |
|
3 |
1 |
0 |
|
66.67% |
| ase / mep / dimer.py |
MinModeAtoms.get_forces |
|
17 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.ensure_eigenmode_orthogonality |
|
4 |
4 |
0 |
|
0.00% |
| ase / mep / dimer.py |
MinModeAtoms.find_eigenmodes |
|
11 |
3 |
0 |
|
72.73% |
| ase / mep / dimer.py |
MinModeAtoms.get_projected_forces |
|
8 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.restore_original_positions |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / dimer.py |
MinModeAtoms.get_barrier_energy |
|
8 |
4 |
0 |
|
50.00% |
| ase / mep / dimer.py |
MinModeAtoms.get_control |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.get_curvature |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.get_eigenmode |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.get_atoms |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / dimer.py |
MinModeAtoms.set_atoms |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / dimer.py |
MinModeAtoms.set_eigenmode |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / dimer.py |
MinModeAtoms.set_curvature |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / dimer.py |
MinModeAtoms.__getattr__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.displace |
|
74 |
45 |
0 |
|
39.19% |
| ase / mep / dimer.py |
MinModeAtoms.eigenmode_log |
|
8 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeAtoms.displacement_log |
|
14 |
3 |
0 |
|
78.57% |
| ase / mep / dimer.py |
MinModeAtoms.summarize |
|
12 |
12 |
0 |
|
0.00% |
| ase / mep / dimer.py |
MinModeTranslate.__init__ |
|
13 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeTranslate.initialize |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeTranslate.step |
|
24 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
MinModeTranslate.get_cg_direction |
|
13 |
1 |
0 |
|
92.31% |
| ase / mep / dimer.py |
MinModeTranslate.log |
|
14 |
0 |
0 |
|
100.00% |
| ase / mep / dimer.py |
read_eigenmode |
|
27 |
27 |
0 |
|
0.00% |
| ase / mep / dimer.py |
(no function) |
|
85 |
0 |
0 |
|
100.00% |
| ase / mep / dyneb.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
Spring.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
Spring._find_mic |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
Spring.t |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
Spring.nt |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBState.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBState.spring |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBState.imax |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBState.emax |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBState.eqlength |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBState.nimages |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / neb.py |
NEBState.precon |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBMethod.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBMethod.get_tangent |
|
0 |
0 |
1 |
|
100.00% |
| ase / mep / neb.py |
NEBMethod.add_image_force |
|
0 |
0 |
1 |
|
100.00% |
| ase / mep / neb.py |
NEBMethod.adjust_positions |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
ImprovedTangentMethod.get_tangent |
|
12 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
ImprovedTangentMethod.add_image_force |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
ASENEBMethod.get_tangent |
|
7 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
ASENEBMethod.add_image_force |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
FullSpringMethod.get_tangent |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
FullSpringMethod.add_image_force |
|
9 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseSplineMethod.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseSplineMethod.get_tangent |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseSplineMethod.add_image_force |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
SplineMethod.add_image_force |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
StringMethod.adjust_positions |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
get_neb_method |
|
11 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizable.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizable.get_gradient |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizable.get_value |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizable.get_x |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizable.set_x |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizable.ndofs |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizable.iterimages |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.__init__ |
|
38 |
2 |
0 |
|
94.74% |
| ase / mep / neb.py |
BaseNEB.__ase_optimizable__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.natoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.nimages |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.freeze_results_on_image |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.interpolate |
|
5 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.idpp_interpolate |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.get_positions |
|
7 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.set_positions |
|
7 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.get_forces |
|
68 |
23 |
0 |
|
66.18% |
| ase / mep / neb.py |
BaseNEB.get_residual |
|
3 |
1 |
0 |
|
66.67% |
| ase / mep / neb.py |
BaseNEB.get_potential_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.set_calculators |
|
12 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.iterimages |
|
6 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
BaseNEB.spline_fit |
|
8 |
1 |
0 |
|
87.50% |
| ase / mep / neb.py |
BaseNEB.integrate_forces |
|
8 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
DyNEB.__init__ |
|
7 |
2 |
0 |
|
71.43% |
| ase / mep / neb.py |
DyNEB.set_positions |
|
13 |
2 |
0 |
|
84.62% |
| ase / mep / neb.py |
DyNEB._fmax_all |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
DyNEB.get_forces |
|
19 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
_check_deprecation |
|
2 |
1 |
0 |
|
50.00% |
| ase / mep / neb.py |
NEB.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizer.__init__ |
|
12 |
1 |
0 |
|
91.67% |
| ase / mep / neb.py |
NEBOptimizer.force_function |
|
4 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizer.get_residual |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizer.log |
|
11 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizer.callback |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBOptimizer.run_ode |
|
5 |
2 |
0 |
|
60.00% |
| ase / mep / neb.py |
NEBOptimizer.run_static |
|
8 |
1 |
0 |
|
87.50% |
| ase / mep / neb.py |
NEBOptimizer.run |
|
8 |
1 |
0 |
|
87.50% |
| ase / mep / neb.py |
IDPP.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
IDPP.calculate |
|
19 |
1 |
0 |
|
94.74% |
| ase / mep / neb.py |
SingleCalculatorNEB.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
interpolate |
|
27 |
1 |
0 |
|
96.30% |
| ase / mep / neb.py |
idpp_interpolate |
|
14 |
1 |
0 |
|
92.86% |
| ase / mep / neb.py |
NEBTools.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
NEBTools.get_fit |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / neb.py |
NEBTools.get_barrier |
|
10 |
1 |
0 |
|
90.00% |
| ase / mep / neb.py |
NEBTools.get_fmax |
|
3 |
3 |
0 |
|
0.00% |
| ase / mep / neb.py |
NEBTools.plot_band |
|
3 |
3 |
0 |
|
0.00% |
| ase / mep / neb.py |
NEBTools.plot_bands |
|
29 |
29 |
0 |
|
0.00% |
| ase / mep / neb.py |
NEBTools._guess_nimages |
|
23 |
23 |
0 |
|
0.00% |
| ase / mep / neb.py |
NEBtools.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / neb.py |
plot_band_from_fit |
|
1 |
1 |
0 |
|
0.00% |
| ase / mep / neb.py |
(no function) |
|
135 |
0 |
4 |
|
100.00% |
| ase / neighborlist.py |
natural_cutoffs |
|
1 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
build_neighbor_list |
|
5 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
get_distance_matrix |
|
3 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
get_distance_indices |
|
8 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
mic |
|
2 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
primitive_neighbor_list |
|
151 |
3 |
0 |
|
98.01% |
| ase / neighborlist.py |
neighbor_list |
|
1 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
first_neighbors |
|
13 |
1 |
0 |
|
92.31% |
| ase / neighborlist.py |
get_connectivity_matrix |
|
10 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NewPrimitiveNeighborList.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NewPrimitiveNeighborList.update |
|
7 |
4 |
0 |
|
42.86% |
| ase / neighborlist.py |
NewPrimitiveNeighborList.build |
|
25 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NewPrimitiveNeighborList.get_neighbors |
|
1 |
0 |
1 |
|
100.00% |
| ase / neighborlist.py |
PrimitiveNeighborList.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
PrimitiveNeighborList.update |
|
7 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
PrimitiveNeighborList.build |
|
63 |
1 |
0 |
|
98.41% |
| ase / neighborlist.py |
PrimitiveNeighborList.get_neighbors |
|
1 |
0 |
1 |
|
100.00% |
| ase / neighborlist.py |
_calc_expansion |
|
4 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
_sort_neighbors |
|
6 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NeighborList.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NeighborList.update |
|
1 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NeighborList.get_neighbors |
|
3 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NeighborList.get_connectivity_matrix |
|
1 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NeighborList.nupdates |
|
1 |
0 |
0 |
|
100.00% |
| ase / neighborlist.py |
NeighborList.nneighbors |
|
4 |
4 |
0 |
|
0.00% |
| ase / neighborlist.py |
NeighborList.npbcneighbors |
|
2 |
2 |
0 |
|
0.00% |
| ase / neighborlist.py |
(no function) |
|
43 |
0 |
0 |
|
100.00% |
| ase / nomad.py |
read |
|
3 |
0 |
0 |
|
100.00% |
| ase / nomad.py |
read.hook |
|
2 |
0 |
0 |
|
100.00% |
| ase / nomad.py |
section_system_to_atoms |
|
22 |
0 |
0 |
|
100.00% |
| ase / nomad.py |
NomadEntry.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / nomad.py |
NomadEntry.hash |
|
2 |
2 |
0 |
|
0.00% |
| ase / nomad.py |
NomadEntry.toatoms |
|
1 |
1 |
0 |
|
0.00% |
| ase / nomad.py |
NomadEntry.iterimages |
|
13 |
2 |
0 |
|
84.62% |
| ase / nomad.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / optimize / __init__.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
BasinHopping.__init__ |
|
13 |
1 |
0 |
|
92.31% |
| ase / optimize / basin.py |
BasinHopping.todict |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
BasinHopping.initialize |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
BasinHopping.run |
|
16 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
BasinHopping.log |
|
4 |
1 |
0 |
|
75.00% |
| ase / optimize / basin.py |
BasinHopping._atoms |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
BasinHopping.move |
|
11 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
BasinHopping.get_minimum |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
BasinHopping.get_energy |
|
9 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
(no function) |
|
17 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgs.py |
BFGS.__init__ |
|
9 |
1 |
0 |
|
88.89% |
| ase / optimize / bfgs.py |
BFGS.initialize |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgs.py |
BFGS.read |
|
4 |
1 |
0 |
|
75.00% |
| ase / optimize / bfgs.py |
BFGS.step |
|
9 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgs.py |
BFGS.prepare_step |
|
9 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgs.py |
BFGS.determine_step |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgs.py |
BFGS.update |
|
11 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgs.py |
BFGS.replay_trajectory |
|
15 |
15 |
0 |
|
0.00% |
| ase / optimize / bfgs.py |
oldBFGS.determine_step |
|
2 |
2 |
0 |
|
0.00% |
| ase / optimize / bfgs.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.__init__ |
|
21 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.read |
|
2 |
1 |
0 |
|
50.00% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.reset |
|
5 |
5 |
0 |
|
0.00% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.step |
|
20 |
1 |
0 |
|
95.00% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.update |
|
22 |
8 |
0 |
|
63.64% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.func |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.fprime |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.replay_trajectory |
|
17 |
0 |
0 |
|
100.00% |
| ase / optimize / bfgslinesearch.py |
BFGSLineSearch.log |
|
10 |
1 |
0 |
|
90.00% |
| ase / optimize / bfgslinesearch.py |
wrap_function |
|
3 |
3 |
0 |
|
0.00% |
| ase / optimize / bfgslinesearch.py |
wrap_function.function_wrapper |
|
2 |
2 |
0 |
|
0.00% |
| ase / optimize / bfgslinesearch.py |
(no function) |
|
22 |
0 |
0 |
|
100.00% |
| ase / optimize / cellawarebfgs.py |
calculate_isotropic_elasticity_tensor |
|
10 |
0 |
0 |
|
100.00% |
| ase / optimize / cellawarebfgs.py |
CellAwareBFGS.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / cellawarebfgs.py |
CellAwareBFGS.initialize |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / cellawarebfgs.py |
CellAwareBFGS.converged |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / cellawarebfgs.py |
CellAwareBFGS.run |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / cellawarebfgs.py |
CellAwareBFGS.log |
|
22 |
0 |
0 |
|
100.00% |
| ase / optimize / cellawarebfgs.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.__init__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.Nx3 |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.step |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.pretend2climb |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.update_positions_and_targetvalue |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.relax_remaining_dof |
|
10 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.get_scaled_fmax |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.get_projected_forces |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.get_total_forces |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.converged |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
BFGSClimbFixInternals.log |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
get_fixinternals |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
get_constr2climb |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
(no function) |
|
21 |
0 |
0 |
|
100.00% |
| ase / optimize / fire.py |
_forbid_maxmove |
|
9 |
1 |
0 |
|
88.89% |
| ase / optimize / fire.py |
_forbid_maxmove._pop_arg |
|
8 |
4 |
0 |
|
50.00% |
| ase / optimize / fire.py |
FIRE.__init__ |
|
15 |
0 |
0 |
|
100.00% |
| ase / optimize / fire.py |
FIRE.initialize |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / fire.py |
FIRE.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / fire.py |
FIRE.step |
|
39 |
0 |
0 |
|
100.00% |
| ase / optimize / fire.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / optimize / fire2.py |
FIRE2.__init__ |
|
16 |
1 |
0 |
|
93.75% |
| ase / optimize / fire2.py |
FIRE2.initialize |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / fire2.py |
FIRE2.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / fire2.py |
FIRE2.step |
|
40 |
1 |
0 |
|
97.50% |
| ase / optimize / fire2.py |
FIRE2.step.clip_velocity |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / fire2.py |
FIRE2.step.old_clip_velocity |
|
6 |
0 |
0 |
|
100.00% |
| ase / optimize / fire2.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / __init__.py |
(no function) |
|
0 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / gp.py |
GaussianProcess.__init__ |
|
6 |
2 |
0 |
|
66.67% |
| ase / optimize / gpmin / gp.py |
GaussianProcess.set_hyperparams |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / gp.py |
GaussianProcess.train |
|
12 |
1 |
0 |
|
91.67% |
| ase / optimize / gpmin / gp.py |
GaussianProcess.predict |
|
10 |
5 |
0 |
|
50.00% |
| ase / optimize / gpmin / gp.py |
GaussianProcess.neg_log_likelihood |
|
10 |
10 |
0 |
|
0.00% |
| ase / optimize / gpmin / gp.py |
GaussianProcess.fit_hyperparameters |
|
12 |
12 |
0 |
|
0.00% |
| ase / optimize / gpmin / gp.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / gpmin.py |
GPMin.__init__ |
|
47 |
21 |
0 |
|
55.32% |
| ase / optimize / gpmin / gpmin.py |
GPMin.acquisition |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / gpmin.py |
GPMin.update |
|
16 |
6 |
0 |
|
62.50% |
| ase / optimize / gpmin / gpmin.py |
GPMin.relax_model |
|
5 |
2 |
0 |
|
60.00% |
| ase / optimize / gpmin / gpmin.py |
GPMin.fit_to_batch |
|
3 |
3 |
0 |
|
0.00% |
| ase / optimize / gpmin / gpmin.py |
GPMin.step |
|
27 |
2 |
0 |
|
92.59% |
| ase / optimize / gpmin / gpmin.py |
GPMin.dump |
|
3 |
2 |
0 |
|
33.33% |
| ase / optimize / gpmin / gpmin.py |
GPMin.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / gpmin.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
Kernel.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
Kernel.set_params |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
Kernel.kernel |
|
0 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
Kernel.K |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SE_kernel.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SE_kernel.set_params |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SE_kernel.squared_distance |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SE_kernel.kernel |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SE_kernel.dK_dweight |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SE_kernel.dK_dl |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.kernel_function |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.kernel_function_gradient |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.kernel_function_hessian |
|
3 |
3 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.kernel |
|
6 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.kernel_matrix |
|
11 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.kernel_vector |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.dK_dweight |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.dK_dl_k |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.dK_dl_j |
|
2 |
2 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.dK_dl_h |
|
4 |
4 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.dK_dl_matrix |
|
5 |
5 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.dK_dl |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
SquaredExponential.gradient |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / kernel.py |
(no function) |
|
29 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / prior.py |
Prior.__init__ |
|
0 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / prior.py |
Prior.prior |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / prior.py |
ZeroPrior.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / prior.py |
ZeroPrior.potential |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / gpmin / prior.py |
ConstantPrior.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / prior.py |
ConstantPrior.potential |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / prior.py |
ConstantPrior.set_constant |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / prior.py |
CalculatorPrior.__init__ |
|
3 |
3 |
0 |
|
0.00% |
| ase / optimize / gpmin / prior.py |
CalculatorPrior.potential |
|
4 |
4 |
0 |
|
0.00% |
| ase / optimize / gpmin / prior.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / optimize / lbfgs.py |
LBFGS.__init__ |
|
13 |
2 |
0 |
|
84.62% |
| ase / optimize / lbfgs.py |
LBFGS.initialize |
|
9 |
0 |
0 |
|
100.00% |
| ase / optimize / lbfgs.py |
LBFGS.read |
|
2 |
2 |
0 |
|
0.00% |
| ase / optimize / lbfgs.py |
LBFGS.step |
|
31 |
0 |
0 |
|
100.00% |
| ase / optimize / lbfgs.py |
LBFGS.determine_step |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / lbfgs.py |
LBFGS.update |
|
11 |
3 |
0 |
|
72.73% |
| ase / optimize / lbfgs.py |
LBFGS.replay_trajectory |
|
14 |
14 |
0 |
|
0.00% |
| ase / optimize / lbfgs.py |
LBFGS.func |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / lbfgs.py |
LBFGS.fprime |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / lbfgs.py |
LBFGS.line_search |
|
7 |
2 |
0 |
|
71.43% |
| ase / optimize / lbfgs.py |
LBFGSLineSearch.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / lbfgs.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / optimize / mdmin.py |
MDMin.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / mdmin.py |
MDMin.initialize |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / mdmin.py |
MDMin.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / mdmin.py |
MDMin.step |
|
17 |
0 |
0 |
|
100.00% |
| ase / optimize / mdmin.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
MinimaHopping.__init__ |
|
12 |
1 |
0 |
|
91.67% |
| ase / optimize / minimahopping.py |
MinimaHopping.__call__ |
|
14 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
MinimaHopping._startup |
|
20 |
2 |
0 |
|
90.00% |
| ase / optimize / minimahopping.py |
MinimaHopping._resume |
|
46 |
18 |
0 |
|
60.87% |
| ase / optimize / minimahopping.py |
MinimaHopping._check_results |
|
38 |
11 |
0 |
|
71.05% |
| ase / optimize / minimahopping.py |
MinimaHopping._log |
|
20 |
1 |
0 |
|
95.00% |
| ase / optimize / minimahopping.py |
MinimaHopping._optimize |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
MinimaHopping._record_minimum |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
MinimaHopping._read_minima |
|
10 |
1 |
0 |
|
90.00% |
| ase / optimize / minimahopping.py |
MinimaHopping._molecular_dynamics |
|
36 |
15 |
0 |
|
58.33% |
| ase / optimize / minimahopping.py |
MinimaHopping._unique_minimum_position |
|
11 |
1 |
0 |
|
90.91% |
| ase / optimize / minimahopping.py |
ComparePositions.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
ComparePositions.__call__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
ComparePositions._translated_compare |
|
29 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
ComparePositions._get_least_common |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
ComparePositions._indistinguishable_compare |
|
14 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
PassedMinimum.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
PassedMinimum.__call__ |
|
14 |
0 |
0 |
|
100.00% |
| ase / optimize / minimahopping.py |
MHPlot.__init__ |
|
7 |
7 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot.get_figure |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot.save_figure |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot._read_log |
|
37 |
37 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot._makecanvas |
|
29 |
29 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot._set_zoomed_range |
|
5 |
5 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot._plot_data |
|
6 |
6 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot._plot_energy |
|
12 |
12 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot._plot_md |
|
14 |
14 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot._plot_qn |
|
12 |
12 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
MHPlot._plot_parameters |
|
11 |
11 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
floatornan |
|
5 |
5 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
CombinedAxis.__init__ |
|
5 |
5 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
CombinedAxis.set_ax1_range |
|
2 |
2 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
CombinedAxis.plot |
|
7 |
7 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
CombinedAxis.set_xlim |
|
4 |
4 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
CombinedAxis.text |
|
5 |
5 |
0 |
|
0.00% |
| ase / optimize / minimahopping.py |
(no function) |
|
48 |
0 |
0 |
|
100.00% |
| ase / optimize / ode.py |
ode12r |
|
65 |
9 |
0 |
|
86.15% |
| ase / optimize / ode.py |
ode12r.callback |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / ode.py |
ode12r.residual |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / ode.py |
ode12r.apply_precon |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / ode.py |
ode12r.log |
|
2 |
1 |
0 |
|
50.00% |
| ase / optimize / ode.py |
ode12r.debug |
|
2 |
1 |
0 |
|
50.00% |
| ase / optimize / ode.py |
ode12r.converged |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / ode.py |
ODE12r.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / optimize / ode.py |
ODE12r.apply_precon |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / ode.py |
ODE12r.call_fmin |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / ode.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
f |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
scale_radius_energy |
|
16 |
1 |
0 |
|
93.75% |
| ase / optimize / oldqn.py |
scale_radius_force |
|
17 |
4 |
0 |
|
76.47% |
| ase / optimize / oldqn.py |
find_lamda |
|
20 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.__init__ |
|
16 |
2 |
0 |
|
87.50% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.initialize |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.write_log |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.set_hessian |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.get_hessian |
|
3 |
3 |
0 |
|
0.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.set_default_hessian |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.update_hessian |
|
13 |
4 |
0 |
|
69.23% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.update_hessian_bfgs |
|
11 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.update_hessian_powell |
|
17 |
17 |
0 |
|
0.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.update_hessian_bofill |
|
21 |
21 |
0 |
|
0.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.step |
|
50 |
9 |
0 |
|
82.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.get_energy_estimate |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.get_gbar_estimate |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.get_lambdas |
|
23 |
8 |
0 |
|
65.22% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.get_hessian_inertia |
|
6 |
1 |
0 |
|
83.33% |
| ase / optimize / oldqn.py |
GoodOldQuasiNewton.get_force_prediction |
|
6 |
0 |
0 |
|
100.00% |
| ase / optimize / oldqn.py |
(no function) |
|
28 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
OptimizableAtoms.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
OptimizableAtoms.get_x |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
OptimizableAtoms.set_x |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
OptimizableAtoms.get_gradient |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
OptimizableAtoms._use_force_consistent_energy |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
OptimizableAtoms.get_value |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
OptimizableAtoms.iterimages |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
OptimizableAtoms.ndofs |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Log.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Log.write |
|
10 |
2 |
0 |
|
80.00% |
| ase / optimize / optimize.py |
Log.flush |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / optimize.py |
BaseDynamics.__init__ |
|
16 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
BaseDynamics.todict |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / optimize.py |
BaseDynamics._opentraj |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
BaseDynamics._traj_write_image |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
BaseDynamics._traj_is_empty |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
BaseDynamics._get_gradient |
|
4 |
2 |
0 |
|
50.00% |
| ase / optimize / optimize.py |
BaseDynamics.get_number_of_steps |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
BaseDynamics.insert_observer |
|
3 |
3 |
1 |
|
0.00% |
| ase / optimize / optimize.py |
BaseDynamics.attach |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
BaseDynamics.call_observers |
|
10 |
3 |
0 |
|
70.00% |
| ase / optimize / optimize.py |
Dynamics.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Dynamics.irun |
|
20 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Dynamics.run |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Dynamics.converged |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Dynamics.log |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / optimize.py |
Dynamics.step |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / optimize.py |
Optimizer.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Optimizer.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / optimize.py |
Optimizer.todict |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Optimizer.initialize |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Optimizer.irun |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Optimizer.run |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Optimizer.converged |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Optimizer.log |
|
12 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Optimizer.dump |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
Optimizer.load |
|
10 |
0 |
0 |
|
100.00% |
| ase / optimize / optimize.py |
(no function) |
|
63 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / __init__.py |
PreconODE12r.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / __init__.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / fire.py |
PreconFIRE.__init__ |
|
17 |
1 |
0 |
|
94.12% |
| ase / optimize / precon / fire.py |
PreconFIRE.initialize |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / fire.py |
PreconFIRE.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / precon / fire.py |
PreconFIRE.step |
|
46 |
5 |
0 |
|
89.13% |
| ase / optimize / precon / fire.py |
PreconFIRE.func |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / fire.py |
PreconFIRE.run |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / fire.py |
PreconFIRE.converged |
|
9 |
5 |
0 |
|
44.44% |
| ase / optimize / precon / fire.py |
PreconFIRE.log |
|
16 |
5 |
0 |
|
68.75% |
| ase / optimize / precon / fire.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.__init__ |
|
28 |
1 |
0 |
|
96.43% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.reset_hessian |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.initialize |
|
8 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.read |
|
2 |
2 |
0 |
|
0.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.step |
|
37 |
3 |
0 |
|
91.89% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.update |
|
12 |
3 |
0 |
|
75.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.replay_trajectory |
|
14 |
14 |
0 |
|
0.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.func |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.fprime |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.line_search |
|
24 |
3 |
0 |
|
87.50% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.run |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.log |
|
16 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / lbfgs.py |
PreconLBFGS.converged |
|
9 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / lbfgs.py |
(no function) |
|
23 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / neighbors.py |
get_neighbours |
|
13 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / neighbors.py |
estimate_nearest_neighbour_distance |
|
17 |
1 |
0 |
|
94.12% |
| ase / optimize / precon / neighbors.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
create_pyamg_solver |
|
6 |
1 |
0 |
|
83.33% |
| ase / optimize / precon / precon.py |
Precon.make_precon |
|
0 |
0 |
1 |
|
100.00% |
| ase / optimize / precon / precon.py |
Precon.Pdot |
|
0 |
0 |
1 |
|
100.00% |
| ase / optimize / precon / precon.py |
Precon.dot |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Precon.norm |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Precon.vdot |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Precon.solve |
|
0 |
0 |
1 |
|
100.00% |
| ase / optimize / precon / precon.py |
Precon.apply |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Precon.copy |
|
0 |
0 |
1 |
|
100.00% |
| ase / optimize / precon / precon.py |
Precon.asarray |
|
0 |
0 |
1 |
|
100.00% |
| ase / optimize / precon / precon.py |
Logfile.__init__ |
|
5 |
3 |
0 |
|
40.00% |
| ase / optimize / precon / precon.py |
Logfile.write |
|
3 |
1 |
0 |
|
66.67% |
| ase / optimize / precon / precon.py |
SparsePrecon.__init__ |
|
33 |
8 |
0 |
|
75.76% |
| ase / optimize / precon / precon.py |
SparsePrecon.copy |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SparsePrecon.Pdot |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SparsePrecon.solve |
|
6 |
1 |
0 |
|
83.33% |
| ase / optimize / precon / precon.py |
SparsePrecon.estimate_mu |
|
80 |
33 |
0 |
|
58.75% |
| ase / optimize / precon / precon.py |
SparsePrecon.asarray |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SparsePrecon.one_dim_to_ndim |
|
19 |
5 |
0 |
|
73.68% |
| ase / optimize / precon / precon.py |
SparsePrecon.create_solver |
|
4 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SparseCoeffPrecon._make_sparse_precon |
|
42 |
5 |
0 |
|
88.10% |
| ase / optimize / precon / precon.py |
SparseCoeffPrecon.make_precon |
|
29 |
3 |
0 |
|
89.66% |
| ase / optimize / precon / precon.py |
SparseCoeffPrecon.get_coeff |
|
0 |
0 |
1 |
|
100.00% |
| ase / optimize / precon / precon.py |
Pfrommer.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Pfrommer.make_precon |
|
17 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Pfrommer.Pdot |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / precon / precon.py |
Pfrommer.solve |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Pfrommer.copy |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / precon / precon.py |
Pfrommer.asarray |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
IdentityPrecon.make_precon |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
IdentityPrecon.Pdot |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
IdentityPrecon.solve |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
IdentityPrecon.copy |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
IdentityPrecon.asarray |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
C1.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
C1.get_coeff |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Exp.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Exp.get_coeff |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
ij_to_x |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
ijk_to_x |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
ijkl_to_x |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
apply_fixed |
|
12 |
1 |
0 |
|
91.67% |
| ase / optimize / precon / precon.py |
FF.__init__ |
|
8 |
1 |
0 |
|
87.50% |
| ase / optimize / precon / precon.py |
FF.make_precon |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
FF.add_morse |
|
12 |
4 |
0 |
|
66.67% |
| ase / optimize / precon / precon.py |
FF.add_bond |
|
12 |
2 |
0 |
|
83.33% |
| ase / optimize / precon / precon.py |
FF.add_angle |
|
12 |
4 |
0 |
|
66.67% |
| ase / optimize / precon / precon.py |
FF.add_dihedral |
|
12 |
4 |
0 |
|
66.67% |
| ase / optimize / precon / precon.py |
FF._make_sparse_precon |
|
26 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
Exp_FF.__init__ |
|
9 |
1 |
0 |
|
88.89% |
| ase / optimize / precon / precon.py |
Exp_FF.make_precon |
|
29 |
4 |
0 |
|
86.21% |
| ase / optimize / precon / precon.py |
Exp_FF._make_sparse_precon |
|
55 |
7 |
0 |
|
87.27% |
| ase / optimize / precon / precon.py |
make_precon |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SplineFit.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SplineFit.s |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SplineFit.x_data |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SplineFit.x |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SplineFit.dx_ds |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
SplineFit.d2x_ds2 |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.__init__ |
|
13 |
1 |
0 |
|
92.31% |
| ase / optimize / precon / precon.py |
PreconImages.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.__iter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.apply |
|
8 |
1 |
0 |
|
87.50% |
| ase / optimize / precon / precon.py |
PreconImages.average_norm |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.get_tangent |
|
3 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.get_residual |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.get_spring_force |
|
5 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.get_coordinates |
|
20 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.spline_fit |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
PreconImages.spline |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / precon.py |
(no function) |
|
114 |
2 |
12 |
|
98.25% |
| ase / optimize / sciopt.py |
SciPyOptimizer.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / optimize / sciopt.py |
SciPyOptimizer.x0 |
|
1 |
0 |
0 |
|
100.00% |
| ase / optimize / sciopt.py |
SciPyOptimizer.f |
|
2 |
0 |
0 |
|
100.00% |
| ase / optimize / sciopt.py |
SciPyOptimizer.fprime |
|
5 |
1 |
0 |
|
80.00% |
| ase / optimize / sciopt.py |
SciPyOptimizer.callback |
|
7 |
0 |
0 |
|
100.00% |
| ase / optimize / sciopt.py |
SciPyOptimizer.run |
|
12 |
0 |
0 |
|
100.00% |
| ase / optimize / sciopt.py |
SciPyOptimizer.dump |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyOptimizer.load |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyOptimizer.call_fmin |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyFminCG.call_fmin |
|
4 |
1 |
0 |
|
75.00% |
| ase / optimize / sciopt.py |
SciPyFminBFGS.call_fmin |
|
4 |
1 |
0 |
|
75.00% |
| ase / optimize / sciopt.py |
SciPyGradientlessOptimizer.__init__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyGradientlessOptimizer.x0 |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyGradientlessOptimizer.f |
|
3 |
3 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyGradientlessOptimizer.callback |
|
2 |
2 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyGradientlessOptimizer.run |
|
8 |
8 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyGradientlessOptimizer.dump |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyGradientlessOptimizer.load |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyGradientlessOptimizer.call_fmin |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyFmin.call_fmin |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyFminPowell.__init__ |
|
5 |
5 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
SciPyFminPowell.call_fmin |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / sciopt.py |
(no function) |
|
37 |
0 |
0 |
|
100.00% |
| ase / optimize / test / __init__.py |
(no function) |
|
0 |
0 |
0 |
|
100.00% |
| ase / optimize / test / analyze.py |
analyze |
|
33 |
33 |
0 |
|
0.00% |
| ase / optimize / test / analyze.py |
(no function) |
|
4 |
0 |
2 |
|
100.00% |
| ase / optimize / test / generate_rst.py |
main |
|
16 |
16 |
0 |
|
0.00% |
| ase / optimize / test / generate_rst.py |
(no function) |
|
6 |
0 |
2 |
|
100.00% |
| ase / optimize / test / neb.py |
main |
|
24 |
24 |
0 |
|
0.00% |
| ase / optimize / test / neb.py |
(no function) |
|
6 |
0 |
2 |
|
100.00% |
| ase / optimize / test / systems.py |
get_systems |
|
42 |
42 |
0 |
|
0.00% |
| ase / optimize / test / systems.py |
create_database |
|
5 |
5 |
0 |
|
0.00% |
| ase / optimize / test / systems.py |
(no function) |
|
9 |
0 |
2 |
|
100.00% |
| ase / optimize / test / test.py |
get_optimizer |
|
7 |
7 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
Wrapper.__init__ |
|
15 |
15 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
Wrapper.get_potential_energy |
|
11 |
11 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
Wrapper.get_forces |
|
11 |
11 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
Wrapper.set_positions |
|
6 |
6 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
Wrapper.get_positions |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
Wrapper.get_calculator |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
Wrapper.__len__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
Wrapper.__ase_optimizable__ |
|
2 |
2 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
run_test |
|
15 |
15 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
test_optimizer |
|
12 |
12 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
main |
|
13 |
13 |
0 |
|
0.00% |
| ase / optimize / test / test.py |
(no function) |
|
27 |
0 |
2 |
|
100.00% |
| ase / outputs.py |
Properties.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
Properties.__len__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / outputs.py |
Properties.__iter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
Properties.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
Properties._setvalue |
|
12 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
Properties.shape_is_consistent |
|
10 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
Properties.__repr__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
Property.__init__ |
|
5 |
1 |
0 |
|
80.00% |
| ase / outputs.py |
Property.normalize_type |
|
0 |
0 |
1 |
|
100.00% |
| ase / outputs.py |
Property.__repr__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
ScalarProperty.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
ScalarProperty.normalize_type |
|
3 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
ArrayProperty.normalize_type |
|
3 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
_defineprop |
|
9 |
0 |
0 |
|
100.00% |
| ase / outputs.py |
(no function) |
|
46 |
0 |
2 |
|
100.00% |
| ase / parallel.py |
paropen |
|
5 |
1 |
0 |
|
80.00% |
| ase / parallel.py |
parprint |
|
4 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
DummyMPI._returnval |
|
6 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
DummyMPI.sum |
|
3 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
DummyMPI.sum_scalar |
|
1 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
DummyMPI.product |
|
1 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
DummyMPI.broadcast |
|
2 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
DummyMPI.barrier |
|
1 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
MPI.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
MPI.__getattr__ |
|
5 |
1 |
0 |
|
80.00% |
| ase / parallel.py |
_get_comm |
|
11 |
4 |
0 |
|
63.64% |
| ase / parallel.py |
MPI4PY.__init__ |
|
4 |
4 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY.rank |
|
1 |
1 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY.size |
|
1 |
1 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY._returnval |
|
6 |
6 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY.sum |
|
6 |
6 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY.sum_scalar |
|
4 |
4 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY.split |
|
6 |
6 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY.barrier |
|
1 |
1 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY.abort |
|
1 |
1 |
0 |
|
0.00% |
| ase / parallel.py |
MPI4PY.broadcast |
|
6 |
6 |
0 |
|
0.00% |
| ase / parallel.py |
AsapCommWrapper.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / parallel.py |
AsapCommWrapper.__getattr__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / parallel.py |
AsapCommWrapper.sum_scalar |
|
3 |
3 |
0 |
|
0.00% |
| ase / parallel.py |
_asap_world |
|
8 |
8 |
0 |
|
0.00% |
| ase / parallel.py |
_gpaw_world |
|
5 |
1 |
0 |
|
80.00% |
| ase / parallel.py |
barrier |
|
1 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
broadcast |
|
13 |
4 |
0 |
|
69.23% |
| ase / parallel.py |
parallel_function |
|
3 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
parallel_function.new_func |
|
14 |
11 |
0 |
|
21.43% |
| ase / parallel.py |
parallel_generator |
|
3 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
parallel_generator.new_generator |
|
22 |
17 |
0 |
|
22.73% |
| ase / parallel.py |
register_parallel_cleanup_function |
|
4 |
2 |
0 |
|
50.00% |
| ase / parallel.py |
register_parallel_cleanup_function.cleanup |
|
7 |
7 |
0 |
|
0.00% |
| ase / parallel.py |
distribute_cpus |
|
7 |
7 |
0 |
|
0.00% |
| ase / parallel.py |
myslice |
|
2 |
0 |
0 |
|
100.00% |
| ase / parallel.py |
(no function) |
|
50 |
0 |
0 |
|
100.00% |
| ase / phasediagram.py |
parse_formula |
|
8 |
0 |
0 |
|
100.00% |
| ase / phasediagram.py |
float2str |
|
10 |
2 |
0 |
|
80.00% |
| ase / phasediagram.py |
solvated |
|
16 |
0 |
0 |
|
100.00% |
| ase / phasediagram.py |
bisect |
|
25 |
0 |
0 |
|
100.00% |
| ase / phasediagram.py |
print_results |
|
11 |
0 |
0 |
|
100.00% |
| ase / phasediagram.py |
Pourbaix.__init__ |
|
21 |
2 |
0 |
|
90.48% |
| ase / phasediagram.py |
Pourbaix.decompose |
|
31 |
0 |
0 |
|
100.00% |
| ase / phasediagram.py |
Pourbaix.diagram |
|
32 |
13 |
0 |
|
59.38% |
| ase / phasediagram.py |
Pourbaix.colorfunction |
|
7 |
0 |
0 |
|
100.00% |
| ase / phasediagram.py |
PhaseDiagram.__init__ |
|
50 |
4 |
0 |
|
92.00% |
| ase / phasediagram.py |
PhaseDiagram.decompose |
|
34 |
2 |
0 |
|
94.12% |
| ase / phasediagram.py |
PhaseDiagram.plot |
|
30 |
30 |
0 |
|
0.00% |
| ase / phasediagram.py |
PhaseDiagram.plot2d2 |
|
21 |
21 |
0 |
|
0.00% |
| ase / phasediagram.py |
PhaseDiagram.plot2d3 |
|
14 |
14 |
0 |
|
0.00% |
| ase / phasediagram.py |
PhaseDiagram.plot3d3 |
|
14 |
14 |
0 |
|
0.00% |
| ase / phasediagram.py |
PhaseDiagram.plot3d4 |
|
15 |
15 |
0 |
|
0.00% |
| ase / phasediagram.py |
(no function) |
|
31 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Displacement.__init__ |
|
11 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Displacement.define_offset |
|
5 |
2 |
0 |
|
60.00% |
| ase / phonons.py |
Displacement.N_c |
|
1 |
1 |
0 |
|
0.00% |
| ase / phonons.py |
Displacement.supercell |
|
1 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Displacement.supercell |
|
4 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Displacement.lattice_vectors |
|
1 |
1 |
0 |
|
0.00% |
| ase / phonons.py |
Displacement.compute_lattice_vectors |
|
7 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Displacement.__call__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / phonons.py |
Displacement.set_atoms |
|
11 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Displacement._eq_disp |
|
1 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Displacement._disp |
|
2 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Displacement.run |
|
24 |
1 |
0 |
|
95.83% |
| ase / phonons.py |
Displacement.clean |
|
5 |
1 |
0 |
|
80.00% |
| ase / phonons.py |
Displacement._clean |
|
8 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.deprecate_refcell |
|
5 |
3 |
0 |
|
40.00% |
| ase / phonons.py |
Phonons.__call__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.calculate |
|
2 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.check_eq_forces |
|
7 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.read_born_charges |
|
6 |
6 |
0 |
|
0.00% |
| ase / phonons.py |
Phonons.read |
|
38 |
4 |
0 |
|
89.47% |
| ase / phonons.py |
Phonons.symmetrize |
|
12 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.acoustic |
|
6 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.apply_cutoff |
|
13 |
13 |
0 |
|
0.00% |
| ase / phonons.py |
Phonons.get_force_constant |
|
2 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.get_band_structure |
|
7 |
1 |
0 |
|
85.71% |
| ase / phonons.py |
Phonons.compute_dynamical_matrix |
|
4 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.band_structure |
|
38 |
10 |
0 |
|
73.68% |
| ase / phonons.py |
Phonons.get_dos |
|
15 |
0 |
0 |
|
100.00% |
| ase / phonons.py |
Phonons.dos |
|
11 |
11 |
0 |
|
0.00% |
| ase / phonons.py |
Phonons.write_modes |
|
25 |
2 |
0 |
|
92.00% |
| ase / phonons.py |
(no function) |
|
54 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
parse_formula |
|
5 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
initialize_refs |
|
5 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
get_product_combos |
|
7 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
get_phases |
|
10 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
get_main_products |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
format_label |
|
12 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
make_coeff_nice |
|
4 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
add_numbers |
|
4 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
add_labels |
|
7 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
wrap_text |
|
6 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
add_phase_labels |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
add_redox_lines |
|
11 |
4 |
0 |
|
63.64% |
| ase / pourbaix.py |
Species.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Species.__eq__ |
|
3 |
3 |
0 |
|
0.00% |
| ase / pourbaix.py |
Species.__lt__ |
|
3 |
3 |
0 |
|
0.00% |
| ase / pourbaix.py |
Species.from_string |
|
8 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Species.get_chemsys |
|
4 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Species.balance_electrochemistry |
|
4 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Species._count_array |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Species.contains |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Species.get_fractional_composition |
|
3 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Species.__repr__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / pourbaix.py |
RedOx.__init__ |
|
21 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
RedOx.from_species |
|
12 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
RedOx.get_ref_correction |
|
12 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
RedOx.equation |
|
11 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
RedOx.get_free_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Pourbaix.__init__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Pourbaix._decompose |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Pourbaix._get_pourbaix_energy |
|
3 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Pourbaix.get_pourbaix_energy |
|
8 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Pourbaix.get_equations |
|
6 |
6 |
0 |
|
0.00% |
| ase / pourbaix.py |
Pourbaix.diagram |
|
20 |
0 |
1 |
|
100.00% |
| ase / pourbaix.py |
Pourbaix.get_phase_boundaries |
|
42 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
Pourbaix.get_phase_boundaries.are_boundaries_there |
|
5 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
PourbaixDiagram.__post_init__ |
|
5 |
2 |
0 |
|
60.00% |
| ase / pourbaix.py |
PourbaixDiagram.__post_init__._issorted |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
PourbaixDiagram.pHrange |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
PourbaixDiagram.Urange |
|
1 |
0 |
0 |
|
100.00% |
| ase / pourbaix.py |
PourbaixDiagram._draw_diagram_axes |
|
50 |
1 |
0 |
|
98.00% |
| ase / pourbaix.py |
PourbaixDiagram.plot |
|
9 |
3 |
0 |
|
66.67% |
| ase / pourbaix.py |
(no function) |
|
71 |
0 |
0 |
|
100.00% |
| ase / quaternions.py |
Quaternion.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / quaternions.py |
Quaternion.__str__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / quaternions.py |
Quaternion.__mul__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / quaternions.py |
Quaternion.conjugate |
|
1 |
1 |
0 |
|
0.00% |
| ase / quaternions.py |
Quaternion.rotate |
|
13 |
0 |
0 |
|
100.00% |
| ase / quaternions.py |
Quaternion.rotation_matrix |
|
12 |
0 |
0 |
|
100.00% |
| ase / quaternions.py |
Quaternion.axis_angle |
|
7 |
0 |
0 |
|
100.00% |
| ase / quaternions.py |
Quaternion.euler_angles |
|
17 |
3 |
0 |
|
82.35% |
| ase / quaternions.py |
Quaternion.arc_distance |
|
1 |
1 |
0 |
|
0.00% |
| ase / quaternions.py |
Quaternion.rotate_byq |
|
13 |
13 |
0 |
|
0.00% |
| ase / quaternions.py |
Quaternion.from_matrix |
|
26 |
0 |
0 |
|
100.00% |
| ase / quaternions.py |
Quaternion.from_axis_angle |
|
2 |
0 |
0 |
|
100.00% |
| ase / quaternions.py |
Quaternion.from_euler_angles |
|
8 |
1 |
0 |
|
87.50% |
| ase / quaternions.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / spacegroup / __init__.py |
(no function) |
|
5 |
0 |
0 |
|
100.00% |
| ase / spacegroup / crystal_data.py |
validate_space_group |
|
6 |
0 |
0 |
|
100.00% |
| ase / spacegroup / crystal_data.py |
get_bravais_class |
|
3 |
0 |
0 |
|
100.00% |
| ase / spacegroup / crystal_data.py |
get_point_group |
|
2 |
0 |
0 |
|
100.00% |
| ase / spacegroup / crystal_data.py |
polar_space_group |
|
3 |
0 |
0 |
|
100.00% |
| ase / spacegroup / crystal_data.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.no |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.symbol |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.setting |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.lattice |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.centrosymmetric |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.scaled_primitive_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.reciprocal_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.nsubtrans |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.nsymop |
|
2 |
2 |
0 |
|
0.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.subtrans |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.rotations |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.translations |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.__init__ |
|
16 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.__repr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.__str__ |
|
36 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.__eq__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.__ne__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.__lt__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.__index__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.get_symop |
|
10 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.get_op |
|
10 |
4 |
0 |
|
60.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.get_rotations |
|
3 |
1 |
0 |
|
66.67% |
| ase / spacegroup / spacegroup.py |
Spacegroup.equivalent_reflections |
|
10 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.equivalent_lattice_points |
|
9 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.symmetry_normalised_reflections |
|
8 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.unique_reflections |
|
8 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.equivalent_sites |
|
29 |
4 |
0 |
|
86.21% |
| ase / spacegroup / spacegroup.py |
Spacegroup.equivalent_sites.find_orbit |
|
8 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.symmetry_normalised_sites |
|
11 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.unique_sites |
|
10 |
1 |
0 |
|
90.00% |
| ase / spacegroup / spacegroup.py |
Spacegroup.tag_sites |
|
18 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
get_datafile |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
format_symbol |
|
18 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
_skip_to_blank |
|
6 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
_skip_to_nonblank |
|
9 |
1 |
0 |
|
88.89% |
| ase / spacegroup / spacegroup.py |
_read_datafile_entry |
|
18 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
_read_datafile |
|
2 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
_read_f |
|
19 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
parse_sitesym_element |
|
26 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
parse_sitesym_single |
|
7 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
parse_sitesym |
|
6 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
spacegroup_from_data |
|
29 |
12 |
0 |
|
58.62% |
| ase / spacegroup / spacegroup.py |
get_spacegroup |
|
6 |
6 |
0 |
|
0.00% |
| ase / spacegroup / spacegroup.py |
(no function) |
|
72 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
spglib_get_symmetry_dataset |
|
7 |
2 |
0 |
|
71.43% |
| ase / spacegroup / symmetrize.py |
SpglibDatasetWrapper.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / symmetrize.py |
SpglibDatasetWrapper.__getattr__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / symmetrize.py |
SpglibDatasetWrapper.__getitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / symmetrize.py |
SpglibDatasetWrapper.__len__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / symmetrize.py |
SpglibDatasetWrapper.__iter__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / symmetrize.py |
SpglibDatasetWrapper.__setitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / symmetrize.py |
SpglibDatasetWrapper.__delitem__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / spacegroup / symmetrize.py |
print_symmetry |
|
1 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
refine_symmetry |
|
3 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
get_symmetrized_atoms |
|
9 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
_check_and_symmetrize_cell |
|
3 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
_symmetrize_cell |
|
4 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
_check_and_symmetrize_positions |
|
5 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
_symmetrize_positions |
|
18 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
check_symmetry |
|
4 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
is_subgroup |
|
6 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
prep_symmetry |
|
17 |
1 |
0 |
|
94.12% |
| ase / spacegroup / symmetrize.py |
symmetrize_rank1 |
|
8 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
symmetrize_rank2 |
|
7 |
0 |
0 |
|
100.00% |
| ase / spacegroup / symmetrize.py |
(no function) |
|
27 |
0 |
0 |
|
100.00% |
| ase / spacegroup / utils.py |
_has_spglib |
|
6 |
2 |
0 |
|
66.67% |
| ase / spacegroup / utils.py |
_get_basis_ase |
|
5 |
0 |
0 |
|
100.00% |
| ase / spacegroup / utils.py |
_get_basis_ase.scaled_in_sites |
|
4 |
0 |
0 |
|
100.00% |
| ase / spacegroup / utils.py |
_get_basis_ase._get_basis |
|
10 |
0 |
0 |
|
100.00% |
| ase / spacegroup / utils.py |
_get_basis_spglib |
|
5 |
1 |
0 |
|
80.00% |
| ase / spacegroup / utils.py |
_can_use_spglib |
|
5 |
1 |
0 |
|
80.00% |
| ase / spacegroup / utils.py |
get_basis |
|
11 |
2 |
0 |
|
81.82% |
| ase / spacegroup / utils.py |
_get_reduced_indices |
|
4 |
0 |
0 |
|
100.00% |
| ase / spacegroup / utils.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / spacegroup / xtal.py |
crystal |
|
62 |
5 |
0 |
|
91.94% |
| ase / spacegroup / xtal.py |
parse_symbols |
|
3 |
0 |
0 |
|
100.00% |
| ase / spacegroup / xtal.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / spectrum / __init__.py |
(no function) |
|
0 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
calculate_band_structure |
|
36 |
9 |
0 |
|
75.00% |
| ase / spectrum / band_structure.py |
get_band_structure |
|
18 |
1 |
0 |
|
94.44% |
| ase / spectrum / band_structure.py |
BandStructurePlot.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructurePlot.plot |
|
55 |
12 |
0 |
|
78.18% |
| ase / spectrum / band_structure.py |
BandStructurePlot.prepare_plot |
|
24 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructurePlot.prepare_plot.pretty |
|
5 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructurePlot.finish_plot |
|
8 |
1 |
0 |
|
87.50% |
| ase / spectrum / band_structure.py |
BandStructure.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructure.energies |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructure.path |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructure.reference |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructure.subtract_reference |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructure.todict |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructure.get_labels |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructure.plot |
|
2 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
BandStructure.__repr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
(no function) |
|
25 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection._sample |
|
3 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.plot |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.sample_grid |
|
7 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.from_data |
|
2 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection._check_weights_and_info |
|
5 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.__getitem__ |
|
0 |
0 |
1 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.__getitem__ |
|
0 |
0 |
1 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.__getitem__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection._almost_equals |
|
5 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.total |
|
3 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.sum_all |
|
6 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection._select_to_list |
|
4 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.select |
|
2 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.select_not |
|
2 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.sum_by |
|
5 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.sum_by._matching_info_tuples |
|
2 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
DOSCollection.__add__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
_add_to_collection |
|
5 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
_add_data |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
RawDOSCollection.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.__init__ |
|
15 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.get_energies |
|
1 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.get_all_weights |
|
1 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.__len__ |
|
1 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.__getitem__ |
|
0 |
0 |
1 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.__getitem__ |
|
0 |
0 |
1 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.__getitem__ |
|
5 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.from_data |
|
12 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.select |
|
4 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.select_not |
|
4 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection.plot |
|
10 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
GridDOSCollection._plot_broadened |
|
8 |
0 |
0 |
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100.00% |
| ase / spectrum / doscollection.py |
(no function) |
|
51 |
0 |
8 |
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100.00% |
| ase / spectrum / dosdata.py |
DOSData.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
DOSData.get_energies |
|
0 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
DOSData.get_weights |
|
0 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
DOSData.copy |
|
0 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
DOSData._sample |
|
8 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
DOSData._almost_equals |
|
7 |
0 |
0 |
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100.00% |
| ase / spectrum / dosdata.py |
DOSData._delta |
|
5 |
0 |
0 |
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100.00% |
| ase / spectrum / dosdata.py |
DOSData._check_positive_width |
|
3 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
DOSData.sample_grid |
|
7 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
DOSData.plot |
|
5 |
0 |
0 |
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100.00% |
| ase / spectrum / dosdata.py |
DOSData.label_from_info |
|
3 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GeneralDOSData.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GeneralDOSData.get_energies |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GeneralDOSData.get_weights |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GeneralDOSData.copy |
|
1 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
RawDOSData.__add__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
RawDOSData.plot_deltas |
|
5 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GridDOSData.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GridDOSData._check_spacing |
|
4 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GridDOSData._sample |
|
2 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GridDOSData.__add__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GridDOSData._interpret_smearing_args |
|
7 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
GridDOSData.plot |
|
14 |
0 |
0 |
|
100.00% |
| ase / spectrum / dosdata.py |
(no function) |
|
43 |
0 |
0 |
|
100.00% |
| ase / stress.py |
get_elasticity_tensor |
|
24 |
0 |
0 |
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100.00% |
| ase / stress.py |
full_3x3_to_voigt_6_index |
|
3 |
3 |
0 |
|
0.00% |
| ase / stress.py |
voigt_6_to_full_3x3_strain |
|
2 |
0 |
0 |
|
100.00% |
| ase / stress.py |
voigt_6_to_full_3x3_stress |
|
2 |
0 |
0 |
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100.00% |
| ase / stress.py |
full_3x3_to_voigt_6_strain |
|
2 |
0 |
0 |
|
100.00% |
| ase / stress.py |
full_3x3_to_voigt_6_stress |
|
2 |
0 |
0 |
|
100.00% |
| ase / stress.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
string2symbols |
|
1 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
symbols2numbers |
|
8 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.fromsymbols |
|
2 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.formula |
|
2 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.__getitem__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.__iter__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.__setitem__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.__str__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.__repr__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.__eq__ |
|
7 |
3 |
0 |
|
57.14% |
| ase / symbols.py |
Symbols.get_chemical_formula |
|
26 |
1 |
0 |
|
96.15% |
| ase / symbols.py |
Symbols.search |
|
3 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.species |
|
1 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.indices |
|
4 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
Symbols.species_indices |
|
6 |
0 |
0 |
|
100.00% |
| ase / symbols.py |
(no function) |
|
28 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
_sum_contributions |
|
1 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
AbstractMode.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
AbstractMode.get_internal_energy |
|
1 |
1 |
0 |
|
0.00% |
| ase / thermochemistry.py |
AbstractMode.get_entropy |
|
1 |
1 |
0 |
|
0.00% |
| ase / thermochemistry.py |
HarmonicMode.get_ZPE_correction |
|
1 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HarmonicMode.get_vib_energy_contribution |
|
2 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HarmonicMode.get_vib_entropy_contribution |
|
4 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HarmonicMode.get_internal_energy |
|
7 |
1 |
0 |
|
85.71% |
| ase / thermochemistry.py |
HarmonicMode.get_entropy |
|
5 |
1 |
0 |
|
80.00% |
| ase / thermochemistry.py |
RRHOMode.__init__ |
|
7 |
1 |
0 |
|
85.71% |
| ase / thermochemistry.py |
RRHOMode.frequency |
|
1 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
RRHOMode._head_gordon_damp |
|
1 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
RRHOMode._apply_head_gordon_damp |
|
3 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
RRHOMode.get_RRHO_entropy_r |
|
13 |
1 |
0 |
|
92.31% |
| ase / thermochemistry.py |
RRHOMode.get_entropy |
|
7 |
1 |
0 |
|
85.71% |
| ase / thermochemistry.py |
RRHOMode.get_rrho_internal_energy_v_contribution |
|
4 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
RRHOMode.get_rrho_internal_energy_r_contribution |
|
4 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
RRHOMode.get_internal_energy |
|
9 |
1 |
0 |
|
88.89% |
| ase / thermochemistry.py |
BaseThermoChem.__init__ |
|
9 |
1 |
0 |
|
88.89% |
| ase / thermochemistry.py |
BaseThermoChem.from_transition_state |
|
9 |
1 |
0 |
|
88.89% |
| ase / thermochemistry.py |
BaseThermoChem.combine_contributions |
|
7 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
BaseThermoChem.print_contributions |
|
6 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
BaseThermoChem.get_internal_energy |
|
1 |
1 |
0 |
|
0.00% |
| ase / thermochemistry.py |
BaseThermoChem.get_entropy |
|
1 |
1 |
0 |
|
0.00% |
| ase / thermochemistry.py |
BaseThermoChem.vib_energies |
|
5 |
2 |
0 |
|
60.00% |
| ase / thermochemistry.py |
BaseThermoChem.vib_energies |
|
2 |
2 |
0 |
|
0.00% |
| ase / thermochemistry.py |
BaseThermoChem.get_ZPE_correction |
|
1 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
BaseThermoChem.get_ideal_translational_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
BaseThermoChem.get_ideal_rotational_energy |
|
8 |
1 |
0 |
|
87.50% |
| ase / thermochemistry.py |
BaseThermoChem.get_ideal_trans_entropy |
|
5 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
BaseThermoChem.get_vib_energy_contribution |
|
5 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
BaseThermoChem.get_vib_entropy_contribution |
|
9 |
1 |
0 |
|
88.89% |
| ase / thermochemistry.py |
BaseThermoChem._vprint |
|
2 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
BaseThermoChem.get_ideal_entropy |
|
43 |
4 |
0 |
|
90.70% |
| ase / thermochemistry.py |
HarmonicThermo.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HarmonicThermo.get_internal_energy |
|
14 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HarmonicThermo.get_entropy |
|
13 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HarmonicThermo.get_helmholtz_energy |
|
16 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
QuasiHarmonicThermo._raise |
|
1 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
QuasiHarmonicThermo.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
MSRRHOThermo.__init__ |
|
9 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HinderedThermo.__init__ |
|
27 |
5 |
0 |
|
81.48% |
| ase / thermochemistry.py |
HinderedThermo.get_internal_energy |
|
31 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HinderedThermo.get_zero_point_energy |
|
5 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HinderedThermo.get_entropy |
|
32 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
HinderedThermo.get_helmholtz_energy |
|
16 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
IdealGasThermo.__init__ |
|
34 |
2 |
0 |
|
94.12% |
| ase / thermochemistry.py |
IdealGasThermo.get_internal_energy |
|
24 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
IdealGasThermo.get_enthalpy |
|
14 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
IdealGasThermo.get_entropy |
|
18 |
1 |
0 |
|
94.44% |
| ase / thermochemistry.py |
IdealGasThermo.get_gibbs_energy |
|
16 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
CrystalThermo.from_transition_state |
|
1 |
1 |
0 |
|
0.00% |
| ase / thermochemistry.py |
CrystalThermo.__init__ |
|
7 |
2 |
0 |
|
71.43% |
| ase / thermochemistry.py |
CrystalThermo.get_internal_energy |
|
32 |
5 |
0 |
|
84.38% |
| ase / thermochemistry.py |
CrystalThermo.get_entropy |
|
22 |
4 |
0 |
|
81.82% |
| ase / thermochemistry.py |
CrystalThermo.get_helmholtz_energy |
|
18 |
1 |
0 |
|
94.44% |
| ase / thermochemistry.py |
_clean_vib_energies |
|
11 |
0 |
0 |
|
100.00% |
| ase / thermochemistry.py |
(no function) |
|
93 |
0 |
0 |
|
100.00% |
| ase / transport / __init__.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.set |
|
21 |
7 |
0 |
|
66.67% |
| ase / transport / calculators.py |
TransportCalculator.set.Trash.write |
|
1 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.set.Trash.flush |
|
1 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.initialize |
|
66 |
17 |
0 |
|
74.24% |
| ase / transport / calculators.py |
TransportCalculator.update |
|
33 |
4 |
0 |
|
87.88% |
| ase / transport / calculators.py |
TransportCalculator.print_pl_convergence |
|
9 |
9 |
0 |
|
0.00% |
| ase / transport / calculators.py |
TransportCalculator.plot_pl_convergence |
|
9 |
9 |
0 |
|
0.00% |
| ase / transport / calculators.py |
TransportCalculator.get_current |
|
17 |
17 |
0 |
|
0.00% |
| ase / transport / calculators.py |
TransportCalculator.get_transmission |
|
3 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.get_dos |
|
3 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.get_eigenchannels |
|
5 |
5 |
0 |
|
0.00% |
| ase / transport / calculators.py |
TransportCalculator.get_pdos |
|
3 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.subdiagonalize_bfs |
|
16 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.cutcoupling_bfs |
|
15 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
TransportCalculator.lowdin_rotation |
|
14 |
14 |
0 |
|
0.00% |
| ase / transport / calculators.py |
TransportCalculator.get_left_channels |
|
24 |
24 |
0 |
|
0.00% |
| ase / transport / calculators.py |
(no function) |
|
23 |
0 |
0 |
|
100.00% |
| ase / transport / greenfunction.py |
GreenFunction.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / transport / greenfunction.py |
GreenFunction.retarded |
|
14 |
3 |
0 |
|
78.57% |
| ase / transport / greenfunction.py |
GreenFunction.calculate |
|
2 |
2 |
0 |
|
0.00% |
| ase / transport / greenfunction.py |
GreenFunction.apply_retarded |
|
1 |
0 |
0 |
|
100.00% |
| ase / transport / greenfunction.py |
GreenFunction.dos |
|
4 |
1 |
0 |
|
75.00% |
| ase / transport / greenfunction.py |
GreenFunction.pdos |
|
5 |
1 |
0 |
|
80.00% |
| ase / transport / greenfunction.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / transport / selfenergy.py |
LeadSelfEnergy.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / transport / selfenergy.py |
LeadSelfEnergy.retarded |
|
8 |
0 |
0 |
|
100.00% |
| ase / transport / selfenergy.py |
LeadSelfEnergy.set_bias |
|
1 |
1 |
0 |
|
0.00% |
| ase / transport / selfenergy.py |
LeadSelfEnergy.get_lambda |
|
2 |
0 |
0 |
|
100.00% |
| ase / transport / selfenergy.py |
LeadSelfEnergy.get_sgfinv |
|
17 |
0 |
0 |
|
100.00% |
| ase / transport / selfenergy.py |
BoxProbe.__init__ |
|
8 |
8 |
0 |
|
0.00% |
| ase / transport / selfenergy.py |
BoxProbe.retarded |
|
1 |
1 |
0 |
|
0.00% |
| ase / transport / selfenergy.py |
(no function) |
|
11 |
0 |
0 |
|
100.00% |
| ase / transport / stm.py |
STM.__init__ |
|
15 |
15 |
0 |
|
0.00% |
| ase / transport / stm.py |
STM.initialize |
|
43 |
43 |
0 |
|
0.00% |
| ase / transport / stm.py |
STM.get_transmission |
|
31 |
31 |
0 |
|
0.00% |
| ase / transport / stm.py |
STM.get_current |
|
10 |
10 |
0 |
|
0.00% |
| ase / transport / stm.py |
(no function) |
|
12 |
0 |
0 |
|
100.00% |
| ase / transport / tools.py |
dagger |
|
1 |
0 |
0 |
|
100.00% |
| ase / transport / tools.py |
rotate_matrix |
|
1 |
0 |
0 |
|
100.00% |
| ase / transport / tools.py |
get_subspace |
|
2 |
0 |
0 |
|
100.00% |
| ase / transport / tools.py |
normalize |
|
4 |
0 |
0 |
|
100.00% |
| ase / transport / tools.py |
subdiagonalize |
|
16 |
0 |
0 |
|
100.00% |
| ase / transport / tools.py |
cutcoupling |
|
8 |
0 |
0 |
|
100.00% |
| ase / transport / tools.py |
fermidistribution |
|
6 |
6 |
0 |
|
0.00% |
| ase / transport / tools.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / units.py |
Units.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / units.py |
create_units |
|
38 |
0 |
0 |
|
100.00% |
| ase / units.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
tokenize_version |
|
11 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
deprecated |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
deprecated.deprecated_decorator |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
deprecated.deprecated_decorator.deprecated_function |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
seterr |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
plural |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
DevNull.write |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
DevNull.flush |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
DevNull.seek |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
DevNull.tell |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
DevNull.close |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
DevNull.isatty |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
DevNull.read |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
convert_string_to_fd |
|
9 |
3 |
0 |
|
66.67% |
| ase / utils / __init__.py |
xwopen |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
opencew |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
_opencew |
|
25 |
3 |
0 |
|
88.00% |
| ase / utils / __init__.py |
_opencew.opener |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
opencew_text |
|
4 |
4 |
0 |
|
0.00% |
| ase / utils / __init__.py |
Lock.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
Lock.acquire |
|
12 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
Lock.release |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
Lock.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
Lock.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
OpenLock.acquire |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
OpenLock.release |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
OpenLock.__enter__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
OpenLock.__exit__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
search_current_git_hash |
|
28 |
7 |
0 |
|
75.00% |
| ase / utils / __init__.py |
rotate |
|
11 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
givens |
|
17 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
irotate |
|
8 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
pbc2pbc |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
string2index |
|
7 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
hsv2rgb |
|
21 |
21 |
0 |
|
0.00% |
| ase / utils / __init__.py |
hsv |
|
5 |
5 |
0 |
|
0.00% |
| ase / utils / __init__.py |
longsum |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
workdir |
|
8 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
iofunction.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
iofunction.__call__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
iofunction.__call__.iofunc |
|
10 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
writer |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
reader |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
write_json |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
read_json |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
jsonable |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
jsonable.jsonableclass |
|
6 |
1 |
0 |
|
83.33% |
| ase / utils / __init__.py |
experimental |
|
3 |
3 |
0 |
|
0.00% |
| ase / utils / __init__.py |
experimental.expfunc |
|
2 |
2 |
0 |
|
0.00% |
| ase / utils / __init__.py |
lazymethod |
|
4 |
4 |
0 |
|
0.00% |
| ase / utils / __init__.py |
lazymethod.getter |
|
7 |
7 |
0 |
|
0.00% |
| ase / utils / __init__.py |
atoms_to_spglib_cell |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
warn_legacy |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
lazyproperty |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / __init__.py |
_DelExitStack.__del__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
IOContext._exitstack |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
IOContext.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
IOContext.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
IOContext.closelater |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
IOContext.close |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
IOContext.openfile |
|
8 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
get_python_package_path_description |
|
7 |
1 |
0 |
|
85.71% |
| ase / utils / __init__.py |
spglib_new_errorhandling |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
spglib_new_errorhandling.spglib_wrapper |
|
10 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
(no function) |
|
107 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.ndofs |
|
0 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.get_x |
|
0 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.set_x |
|
0 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.get_gradient |
|
0 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.get_value |
|
0 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.iterimages |
|
0 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.converged |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.gradient_norm |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
Optimizable.__ase_optimizable__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / abc.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / utils / arraywrapper.py |
forward_inplace_call |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / arraywrapper.py |
forward_inplace_call.f |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / arraywrapper.py |
wrap_array_attribute |
|
8 |
0 |
0 |
|
100.00% |
| ase / utils / arraywrapper.py |
wrap_array_attribute.attr |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / arraywrapper.py |
arraylike |
|
11 |
0 |
0 |
|
100.00% |
| ase / utils / arraywrapper.py |
(no function) |
|
10 |
0 |
0 |
|
100.00% |
| ase / utils / cext.py |
cextension |
|
8 |
6 |
0 |
|
25.00% |
| ase / utils / cext.py |
(no function) |
|
6 |
0 |
0 |
|
100.00% |
| ase / utils / checkimports.py |
exec_and_check_modules |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / checkimports.py |
check_imports |
|
23 |
6 |
0 |
|
73.91% |
| ase / utils / checkimports.py |
(no function) |
|
9 |
0 |
10 |
|
100.00% |
| ase / utils / cube.py |
grid_2d_slice |
|
36 |
0 |
0 |
|
100.00% |
| ase / utils / cube.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / deltacodesdft.py |
delta |
|
11 |
11 |
0 |
|
0.00% |
| ase / utils / deltacodesdft.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
Morse.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
Bond.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
Angle.__init__ |
|
9 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
Dihedral.__init__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
VdW.__init__ |
|
22 |
7 |
0 |
|
68.18% |
| ase / utils / ff.py |
Coulomb.__init__ |
|
8 |
8 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_morse_potential_eta |
|
9 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
get_morse_potential_value |
|
8 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
get_morse_potential_gradient |
|
10 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
get_morse_potential_hessian |
|
17 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
get_morse_potential_reduced_hessian |
|
11 |
11 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_bond_potential_value |
|
7 |
7 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_bond_potential_gradient |
|
9 |
9 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_bond_potential_hessian |
|
24 |
6 |
0 |
|
75.00% |
| ase / utils / ff.py |
get_bond_potential_reduced_hessian |
|
18 |
18 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_bond_potential_reduced_hessian_test |
|
4 |
4 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_angle_potential_value |
|
20 |
3 |
0 |
|
85.00% |
| ase / utils / ff.py |
get_angle_potential_gradient |
|
32 |
7 |
0 |
|
78.12% |
| ase / utils / ff.py |
get_angle_potential_hessian |
|
62 |
9 |
0 |
|
85.48% |
| ase / utils / ff.py |
get_angle_potential_reduced_hessian |
|
47 |
47 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_angle_potential_reduced_hessian_test |
|
4 |
4 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_dihedral_potential_value |
|
26 |
6 |
0 |
|
76.92% |
| ase / utils / ff.py |
get_dihedral_potential_gradient |
|
39 |
6 |
0 |
|
84.62% |
| ase / utils / ff.py |
get_dihedral_potential_hessian |
|
34 |
7 |
0 |
|
79.41% |
| ase / utils / ff.py |
get_dihedral_potential_reduced_hessian |
|
51 |
51 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_dihedral_potential_reduced_hessian_test |
|
7 |
7 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_vdw_potential_value |
|
7 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
get_vdw_potential_gradient |
|
9 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
get_vdw_potential_hessian |
|
16 |
4 |
0 |
|
75.00% |
| ase / utils / ff.py |
get_coulomb_potential_value |
|
7 |
7 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_coulomb_potential_gradient |
|
9 |
9 |
0 |
|
0.00% |
| ase / utils / ff.py |
get_coulomb_potential_hessian |
|
16 |
16 |
0 |
|
0.00% |
| ase / utils / ff.py |
rel_pos_pbc |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / ff.py |
(no function) |
|
45 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
missing |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
JSONBackend.open_for_writing |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
JSONBackend.read |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
JSONBackend.open_and_write |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
JSONBackend.write |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
JSONBackend.dump_cache |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
JSONBackend.create_multifile_cache |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
ULMBackend.open_for_writing |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
ULMBackend.read |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
ULMBackend.open_and_write |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
ULMBackend.write |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
ULMBackend.dump_cache |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
ULMBackend.create_multifile_cache |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / filecache.py |
CacheLock.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
CacheLock.save |
|
5 |
2 |
0 |
|
60.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate._filename |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate._glob |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.__iter__ |
|
5 |
1 |
0 |
|
80.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.lock |
|
10 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.__setitem__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.__getitem__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.__delitem__ |
|
4 |
2 |
0 |
|
50.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.combine |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.split |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.filecount |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_MultiFileCacheTemplate.strip_empties |
|
4 |
1 |
0 |
|
75.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.filecount |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate._filename |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.__len__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.__iter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.__getitem__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate._dump |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.dump_cache |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.load |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.clear |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.combine |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / filecache.py |
_CombinedCacheTemplate.split |
|
6 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
get_json_cache |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / filecache.py |
(no function) |
|
87 |
0 |
0 |
|
100.00% |
| ase / utils / forcecurve.py |
fit_raw |
|
38 |
0 |
0 |
|
100.00% |
| ase / utils / forcecurve.py |
ForceFit.plot |
|
14 |
14 |
0 |
|
0.00% |
| ase / utils / forcecurve.py |
fit_images |
|
6 |
0 |
0 |
|
100.00% |
| ase / utils / forcecurve.py |
force_curve |
|
36 |
0 |
0 |
|
100.00% |
| ase / utils / forcecurve.py |
force_curve.total_displacement |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / forcecurve.py |
plotfromfile |
|
8 |
8 |
0 |
|
0.00% |
| ase / utils / forcecurve.py |
(no function) |
|
9 |
0 |
4 |
|
100.00% |
| ase / utils / linesearch.py |
standard_gradient_norm |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / linesearch.py |
LineSearch.__init__ |
|
9 |
0 |
0 |
|
100.00% |
| ase / utils / linesearch.py |
LineSearch._line_search |
|
40 |
5 |
0 |
|
87.50% |
| ase / utils / linesearch.py |
LineSearch.step |
|
79 |
15 |
0 |
|
81.01% |
| ase / utils / linesearch.py |
LineSearch.update |
|
89 |
19 |
0 |
|
78.65% |
| ase / utils / linesearch.py |
LineSearch.determine_step |
|
6 |
0 |
0 |
|
100.00% |
| ase / utils / linesearch.py |
LineSearch.save |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / linesearch.py |
(no function) |
|
9 |
0 |
0 |
|
100.00% |
| ase / utils / linesearcharmijo.py |
LinearPath.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / linesearcharmijo.py |
LinearPath.step |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / linesearcharmijo.py |
nullspace |
|
5 |
5 |
0 |
|
0.00% |
| ase / utils / linesearcharmijo.py |
RumPath.__init__ |
|
26 |
26 |
0 |
|
0.00% |
| ase / utils / linesearcharmijo.py |
RumPath.step |
|
5 |
5 |
0 |
|
0.00% |
| ase / utils / linesearcharmijo.py |
LineSearchArmijo.__init__ |
|
7 |
3 |
0 |
|
57.14% |
| ase / utils / linesearcharmijo.py |
LineSearchArmijo.run |
|
38 |
6 |
0 |
|
84.21% |
| ase / utils / linesearcharmijo.py |
LineSearchArmijo.handle_args |
|
51 |
12 |
0 |
|
76.47% |
| ase / utils / linesearcharmijo.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / utils / parsemath.py |
add |
|
3 |
1 |
0 |
|
66.67% |
| ase / utils / parsemath.py |
sub |
|
3 |
1 |
0 |
|
66.67% |
| ase / utils / parsemath.py |
mul |
|
5 |
1 |
0 |
|
80.00% |
| ase / utils / parsemath.py |
div |
|
7 |
2 |
0 |
|
71.43% |
| ase / utils / parsemath.py |
power |
|
5 |
1 |
0 |
|
80.00% |
| ase / utils / parsemath.py |
exp |
|
3 |
1 |
0 |
|
66.67% |
| ase / utils / parsemath.py |
get_function |
|
5 |
1 |
0 |
|
80.00% |
| ase / utils / parsemath.py |
limit |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / parsemath.py |
limit.decorator |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / parsemath.py |
limit.decorator.wrapper |
|
10 |
3 |
0 |
|
70.00% |
| ase / utils / parsemath.py |
_eval |
|
19 |
1 |
0 |
|
94.74% |
| ase / utils / parsemath.py |
eval_expression |
|
10 |
2 |
0 |
|
80.00% |
| ase / utils / parsemath.py |
(no function) |
|
18 |
0 |
0 |
|
100.00% |
| ase / utils / plotting.py |
SimplePlottingAxes.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / plotting.py |
SimplePlottingAxes.__enter__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / plotting.py |
SimplePlottingAxes.__exit__ |
|
8 |
2 |
0 |
|
75.00% |
| ase / utils / plotting.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / utils / plugins.py |
(no function) |
|
15 |
0 |
0 |
|
100.00% |
| ase / utils / ptable.py |
ptable |
|
21 |
0 |
0 |
|
100.00% |
| ase / utils / ptable.py |
(no function) |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
normalize |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SpgLibNotFoundError.__init__ |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck.__init__ |
|
12 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._niggli_reduce |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._standarize_cell |
|
48 |
6 |
0 |
|
87.50% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._get_element_count |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._get_angles |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._has_same_elements |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._has_same_angles |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._has_same_volume |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._scale_volumes |
|
6 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck.compare |
|
55 |
4 |
0 |
|
92.73% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._set_least_frequent_element |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._get_least_frequent_positions |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._get_only_least_frequent_of |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._switch_reference_struct |
|
15 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._positions_match |
|
12 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._expand |
|
18 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._equal_elements_in_array |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._elements_match |
|
12 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._least_frequent_element_to_origin |
|
5 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._get_rotation_reflection_matrices |
|
39 |
2 |
0 |
|
94.87% |
| ase / utils / structure_comparator.py |
SymmetryEquivalenceCheck._reduce_to_primitive |
|
11 |
2 |
0 |
|
81.82% |
| ase / utils / structure_comparator.py |
(no function) |
|
31 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
function_timer |
|
6 |
6 |
0 |
|
0.00% |
| ase / utils / timing.py |
Timer.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
Timer.print_info |
|
0 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
Timer.start |
|
3 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
Timer.stop |
|
8 |
1 |
0 |
|
87.50% |
| ase / utils / timing.py |
Timer.__call__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
Timer.__enter__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
Timer.__exit__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
Timer.get_time |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / timing.py |
Timer.write |
|
42 |
4 |
0 |
|
90.48% |
| ase / utils / timing.py |
Timer.add |
|
2 |
2 |
0 |
|
0.00% |
| ase / utils / timing.py |
timer.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
timer.__call__ |
|
13 |
2 |
0 |
|
84.62% |
| ase / utils / timing.py |
timer.__call__.new_method |
|
9 |
0 |
0 |
|
100.00% |
| ase / utils / timing.py |
(no function) |
|
19 |
0 |
0 |
|
100.00% |
| ase / utils / xrdebye.py |
XrDebye.__init__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / utils / xrdebye.py |
XrDebye.set_damping |
|
1 |
1 |
0 |
|
0.00% |
| ase / utils / xrdebye.py |
XrDebye.get |
|
21 |
1 |
0 |
|
95.24% |
| ase / utils / xrdebye.py |
XrDebye.get.atomic |
|
5 |
1 |
0 |
|
80.00% |
| ase / utils / xrdebye.py |
XrDebye.get_waasmaier |
|
12 |
4 |
0 |
|
66.67% |
| ase / utils / xrdebye.py |
XrDebye.calc_pattern |
|
29 |
6 |
0 |
|
79.31% |
| ase / utils / xrdebye.py |
XrDebye.write_pattern |
|
2 |
0 |
0 |
|
100.00% |
| ase / utils / xrdebye.py |
XrDebye._write_pattern |
|
10 |
1 |
0 |
|
90.00% |
| ase / utils / xrdebye.py |
XrDebye.plot_pattern |
|
21 |
8 |
0 |
|
61.90% |
| ase / utils / xrdebye.py |
(no function) |
|
14 |
0 |
0 |
|
100.00% |
| ase / vibrations / __init__.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht.set_approximation |
|
7 |
2 |
0 |
|
71.43% |
| ase / vibrations / albrecht.py |
Albrecht.calculate_energies_and_modes |
|
25 |
1 |
0 |
|
96.00% |
| ase / vibrations / albrecht.py |
Albrecht.get_energies |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht._collect_r |
|
7 |
5 |
0 |
|
28.57% |
| ase / vibrations / albrecht.py |
Albrecht.Huang_Rhys_factors |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht.unitless_displacements |
|
9 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht.omegaLS |
|
3 |
3 |
0 |
|
0.00% |
| ase / vibrations / albrecht.py |
Albrecht.init_parallel_excitations |
|
6 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht.meA |
|
24 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht.meAmult |
|
55 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht.meBC |
|
38 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
Albrecht.electronic_me_Qcc |
|
16 |
1 |
0 |
|
93.75% |
| ase / vibrations / albrecht.py |
Albrecht.me_Qcc |
|
23 |
12 |
0 |
|
47.83% |
| ase / vibrations / albrecht.py |
Albrecht.summary |
|
22 |
4 |
0 |
|
81.82% |
| ase / vibrations / albrecht.py |
Albrecht.extended_summary |
|
17 |
1 |
0 |
|
94.12% |
| ase / vibrations / albrecht.py |
(no function) |
|
24 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.from_2d |
|
6 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.indices_from_constraints |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.indices_from_mask |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData._check_dimensions |
|
9 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_atoms |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_indices |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_mask |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData._mask_from_indices |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_hessian |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_hessian_2d |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.todict |
|
4 |
1 |
0 |
|
75.00% |
| ase / vibrations / data.py |
VibrationsData.fromdict |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData._energies_and_modes |
|
12 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_energies_and_modes |
|
8 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_modes |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_energies |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_frequencies |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_zero_point_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData._calculate_zero_point_energy |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.tabulate |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData._tabulate_from_energies |
|
11 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.iter_animated_mode |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.show_as_force |
|
6 |
1 |
0 |
|
83.33% |
| ase / vibrations / data.py |
VibrationsData.write_jmol |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData._get_jmol_images |
|
12 |
1 |
0 |
|
91.67% |
| ase / vibrations / data.py |
VibrationsData.get_dos |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.get_pdos |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
VibrationsData.with_new_masses |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / data.py |
(no function) |
|
58 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
Factorial.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
Factorial.__call__ |
|
10 |
2 |
0 |
|
80.00% |
| ase / vibrations / franck_condon.py |
Factorial.inv |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonOverlap.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonOverlap.directT0 |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonOverlap.direct |
|
11 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonOverlap.direct0mm1 |
|
4 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonOverlap.direct0mm2 |
|
6 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.__init__ |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.ov0m |
|
4 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.ov1m |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.ov2m |
|
5 |
1 |
0 |
|
80.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.ov3m |
|
5 |
1 |
0 |
|
80.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.ov0mm1 |
|
3 |
1 |
0 |
|
66.67% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.direct0mm1 |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.ov0mm2 |
|
5 |
2 |
0 |
|
60.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.direct0mm2 |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.ov1mm2 |
|
12 |
2 |
0 |
|
83.33% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.direct1mm2 |
|
8 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondonRecursive.direct0mm3 |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondon.__init__ |
|
10 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondon.get_Huang_Rhys_factors |
|
15 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
FranckCondon.get_Franck_Condon_factors |
|
83 |
0 |
0 |
|
100.00% |
| ase / vibrations / franck_condon.py |
(no function) |
|
34 |
0 |
0 |
|
100.00% |
| ase / vibrations / infrared.py |
Infrared.__init__ |
|
7 |
2 |
0 |
|
71.43% |
| ase / vibrations / infrared.py |
Infrared.read |
|
59 |
16 |
0 |
|
72.88% |
| ase / vibrations / infrared.py |
Infrared.intensity_prefactor |
|
5 |
5 |
0 |
|
0.00% |
| ase / vibrations / infrared.py |
Infrared.summary |
|
26 |
26 |
0 |
|
0.00% |
| ase / vibrations / infrared.py |
Infrared.get_spectrum |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / infrared.py |
Infrared.write_spectra |
|
14 |
14 |
0 |
|
0.00% |
| ase / vibrations / infrared.py |
(no function) |
|
13 |
0 |
0 |
|
100.00% |
| ase / vibrations / pickle2json.py |
port |
|
17 |
5 |
0 |
|
70.59% |
| ase / vibrations / pickle2json.py |
main |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / pickle2json.py |
(no function) |
|
8 |
0 |
2 |
|
100.00% |
| ase / vibrations / placzek.py |
Placzek.__init__ |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
Placzek.set_approximation |
|
1 |
1 |
0 |
|
0.00% |
| ase / vibrations / placzek.py |
Placzek._signed_disps |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
Placzek._read_exobjs |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
Placzek.read_excitations |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
Placzek.electronic_me_Qcc |
|
11 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
PlaczekStatic.read_excitations |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
PlaczekStatic.electronic_me_Qcc |
|
8 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
Profeta.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
Profeta.set_approximation |
|
4 |
1 |
0 |
|
75.00% |
| ase / vibrations / placzek.py |
Profeta.electronic_me_profeta_rcc |
|
14 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
Profeta.electronic_me_profeta_rcc.kappa_cc |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / placzek.py |
Profeta.electronic_me_Qcc |
|
11 |
1 |
0 |
|
90.91% |
| ase / vibrations / placzek.py |
(no function) |
|
22 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanCalculatorBase.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
StaticRamanCalculatorBase.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
StaticRamanCalculatorBase._new_exobj |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
StaticRamanCalculatorBase.calculate |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanBase.__init__ |
|
9 |
1 |
0 |
|
88.89% |
| ase / vibrations / raman.py |
RamanData.__init__ |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanData.get_energies |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanData.init_parallel_read |
|
8 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanData.read |
|
6 |
1 |
0 |
|
83.33% |
| ase / vibrations / raman.py |
RamanData.m2 |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanData.map_to_modes |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanData.me_Qcc |
|
3 |
3 |
0 |
|
0.00% |
| ase / vibrations / raman.py |
RamanData.get_absolute_intensities |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanData.intensity |
|
18 |
11 |
0 |
|
38.89% |
| ase / vibrations / raman.py |
RamanData._invariants |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanData.summary |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanData._summary |
|
21 |
3 |
0 |
|
85.71% |
| ase / vibrations / raman.py |
Raman.__init__ |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
Raman.calculate_energies_and_modes |
|
10 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanPhonons.__init__ |
|
8 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanPhonons.kpts |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanPhonons.kpts |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / raman.py |
RamanPhonons.calculate_energies_and_modes |
|
14 |
1 |
0 |
|
92.86% |
| ase / vibrations / raman.py |
(no function) |
|
43 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRamanCalculator.__init__ |
|
6 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRamanCalculator._new_exobj |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRamanCalculator.calculate |
|
9 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRamanCalculator.run |
|
12 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.__init__ |
|
16 |
1 |
0 |
|
93.75% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.read_exobj |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.get_absolute_intensities |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.approximation |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.approximation |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.read_excitations |
|
43 |
1 |
0 |
|
97.67% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.read_excitations.append |
|
4 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.read_excitations.select |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.read_excitations_overlap |
|
37 |
2 |
0 |
|
94.59% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.read_excitations_overlap.load |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.read_excitations_overlap.rotate |
|
4 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.read |
|
7 |
0 |
0 |
|
100.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.get_cross_sections |
|
4 |
4 |
0 |
|
0.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.get_spectrum |
|
28 |
28 |
0 |
|
0.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.write_spectrum |
|
16 |
16 |
0 |
|
0.00% |
| ase / vibrations / resonant_raman.py |
ResonantRaman.summary |
|
29 |
5 |
0 |
|
82.76% |
| ase / vibrations / resonant_raman.py |
LrResonantRaman.read_excitations |
|
44 |
44 |
0 |
|
0.00% |
| ase / vibrations / resonant_raman.py |
LrResonantRaman.read_excitations.append |
|
4 |
4 |
0 |
|
0.00% |
| ase / vibrations / resonant_raman.py |
LrResonantRaman.read_excitations.select |
|
3 |
3 |
0 |
|
0.00% |
| ase / vibrations / resonant_raman.py |
(no function) |
|
29 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
AtomicDisplacements._disp |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
AtomicDisplacements._eq_disp |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
AtomicDisplacements.ndof |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.name |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement._cached |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.forces |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.step |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.dipole |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.save_ov_nn |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.load_ov_nn |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement._exname |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.calculate_and_save_static_polarizability |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.load_static_polarizability |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.read_exobj |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Displacement.calculate_and_save_exlist |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.__init__ |
|
19 |
1 |
0 |
|
94.74% |
| ase / vibrations / vibrations.py |
Vibrations.name |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.run |
|
10 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations._check_old_pickles |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.iterdisplace |
|
13 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.iterimages |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations._iter_ai |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.displacements |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.calculate |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.clean |
|
7 |
1 |
0 |
|
85.71% |
| ase / vibrations / vibrations.py |
Vibrations.combine |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.split |
|
3 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.read |
|
46 |
8 |
0 |
|
82.61% |
| ase / vibrations / vibrations.py |
Vibrations.get_vibrations |
|
5 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.get_energies |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.get_frequencies |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.summary |
|
9 |
3 |
0 |
|
66.67% |
| ase / vibrations / vibrations.py |
Vibrations.get_zero_point_energy |
|
3 |
1 |
0 |
|
66.67% |
| ase / vibrations / vibrations.py |
Vibrations.get_mode |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.write_mode |
|
9 |
4 |
0 |
|
55.56% |
| ase / vibrations / vibrations.py |
Vibrations.show_as_force |
|
1 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.write_jmol |
|
2 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations._write_jmol |
|
16 |
1 |
0 |
|
93.75% |
| ase / vibrations / vibrations.py |
Vibrations.fold |
|
20 |
0 |
0 |
|
100.00% |
| ase / vibrations / vibrations.py |
Vibrations.write_dos |
|
11 |
11 |
0 |
|
0.00% |
| ase / vibrations / vibrations.py |
(no function) |
|
62 |
0 |
0 |
|
100.00% |
| ase / visualize / __init__.py |
view |
|
10 |
4 |
0 |
|
60.00% |
| ase / visualize / __init__.py |
(no function) |
|
2 |
0 |
0 |
|
100.00% |
| ase / visualize / mlab.py |
plot |
|
23 |
23 |
0 |
|
0.00% |
| ase / visualize / mlab.py |
view_mlab |
|
1 |
1 |
0 |
|
0.00% |
| ase / visualize / mlab.py |
main |
|
40 |
40 |
0 |
|
0.00% |
| ase / visualize / mlab.py |
(no function) |
|
10 |
0 |
2 |
|
100.00% |
| ase / visualize / ngl.py |
NGLDisplay.__init__ |
|
33 |
33 |
0 |
|
0.00% |
| ase / visualize / ngl.py |
NGLDisplay._update_repr |
|
1 |
1 |
0 |
|
0.00% |
| ase / visualize / ngl.py |
NGLDisplay._update_frame |
|
2 |
2 |
0 |
|
0.00% |
| ase / visualize / ngl.py |
NGLDisplay._select_atom |
|
8 |
8 |
0 |
|
0.00% |
| ase / visualize / ngl.py |
NGLDisplay.custom_colors |
|
4 |
4 |
0 |
|
0.00% |
| ase / visualize / ngl.py |
view_ngl |
|
1 |
1 |
0 |
|
0.00% |
| ase / visualize / ngl.py |
(no function) |
|
8 |
0 |
0 |
|
100.00% |
| ase / visualize / paraview_script.py |
main |
|
16 |
16 |
0 |
|
0.00% |
| ase / visualize / paraview_script.py |
(no function) |
|
1 |
0 |
2 |
|
100.00% |
| ase / visualize / plot.py |
Matplotlib.__init__ |
|
4 |
0 |
0 |
|
100.00% |
| ase / visualize / plot.py |
Matplotlib.write |
|
3 |
0 |
0 |
|
100.00% |
| ase / visualize / plot.py |
Matplotlib.write_body |
|
3 |
0 |
0 |
|
100.00% |
| ase / visualize / plot.py |
animate |
|
8 |
1 |
0 |
|
87.50% |
| ase / visualize / plot.py |
animate.drawimage |
|
3 |
0 |
0 |
|
100.00% |
| ase / visualize / plot.py |
plot_atoms |
|
8 |
3 |
0 |
|
62.50% |
| ase / visualize / plot.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |
| ase / visualize / sage.py |
view_sage_jmol |
|
14 |
14 |
0 |
|
0.00% |
| ase / visualize / sage.py |
(no function) |
|
4 |
0 |
0 |
|
100.00% |
| ase / visualize / viewers.py |
AbstractViewer.view |
|
1 |
1 |
0 |
|
0.00% |
| ase / visualize / viewers.py |
PyViewer.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / visualize / viewers.py |
PyViewer._viewfunc |
|
1 |
1 |
0 |
|
0.00% |
| ase / visualize / viewers.py |
PyViewer.module |
|
4 |
4 |
0 |
|
0.00% |
| ase / visualize / viewers.py |
PyViewer.view |
|
1 |
1 |
0 |
|
0.00% |
| ase / visualize / viewers.py |
CLIViewer.__init__ |
|
3 |
0 |
0 |
|
100.00% |
| ase / visualize / viewers.py |
CLIViewer.ioformat |
|
1 |
0 |
0 |
|
100.00% |
| ase / visualize / viewers.py |
CLIViewer.mktemp |
|
12 |
1 |
0 |
|
91.67% |
| ase / visualize / viewers.py |
CLIViewer.view_blocking |
|
2 |
0 |
0 |
|
100.00% |
| ase / visualize / viewers.py |
CLIViewer.view |
|
6 |
1 |
0 |
|
83.33% |
| ase / visualize / viewers.py |
_pipe_to_ase_gui |
|
9 |
1 |
0 |
|
88.89% |
| ase / visualize / viewers.py |
define_viewer |
|
12 |
0 |
0 |
|
100.00% |
| ase / visualize / viewers.py |
define_external_viewer |
|
6 |
6 |
0 |
|
0.00% |
| ase / visualize / viewers.py |
register_external_viewer_formats |
|
8 |
5 |
0 |
|
37.50% |
| ase / visualize / viewers.py |
cli_main |
|
2 |
0 |
0 |
|
100.00% |
| ase / visualize / viewers.py |
(no function) |
|
50 |
0 |
2 |
|
100.00% |
| ase / visualize / x3d.py |
view_x3d |
|
11 |
11 |
0 |
|
0.00% |
| ase / visualize / x3d.py |
(no function) |
|
7 |
0 |
0 |
|
100.00% |