Coverage for /builds/ase/ase/ase/calculators/gamess_us.py: 66.67%

1# fmt: off 

2 

3import warnings 

4 

5from ase.calculators.calculator import FileIOCalculator 

6from ase.io import read, write 

7from ase.io.gamess_us import clean_userscr, get_userscr 

8 

9 

10class GAMESSUS(FileIOCalculator): 

11 implemented_properties = ['energy', 'forces', 'dipole'] 

12 _legacy_default_command = 'rungms PREFIX.inp > PREFIX.log 2> PREFIX.err' 

13 discard_results_on_any_change = True 

14 

15 def __init__(self, restart=None, 

16 ignore_bad_restart_file=FileIOCalculator._deprecated, 

17 label='gamess_us', atoms=None, command=None, userscr=None, 

18 **kwargs): 

19 """ 

20 GAMESS-US keywords are specified using dictionaries of keywords. 

21 For example, to run a CCSD(T)/cc-pVDZ calculation, you might use the 

22 following arguments: 

23 

24 >>> calc = GAMESSUS(contrl={'scftyp': 'rhf', 'cctyp': 'ccsd(t)', 

25 >>> 'ispher': 1, 'runtyp': 'energy'}, 

26 >>> basis={'gbasis': 'CCD'}) 

27 

28 This will create an input file that looks like the following: 

29 

30 >>> $CONTRL 

31 >>> SCFTYP=RHF 

32 >>> CCTYP=CCSD(T) 

33 >>> ISPHER=1 

34 >>> RUNTYP=ENERGY 

35 >>> $END 

36 >>> 

37 >>> $BASIS 

38 >>> GBASIS=CCSD 

39 >>> $END 

40 

41 See the INPUT.DOC file provided by GAMESS-US for more information. 

42 

43 If `runtyp` is not specified, it will be set automatically. 

44 

45 If no basis is specified, 3-21G will be used by default. 

46 A dictionary containing literal per-index or per-element basis sets 

47 can be passed to the `basis` keyword. This will result in the basis 

48 set being printed in the $DATA block, alongside the geometry 

49 specification. 

50 Otherwise, `basis` is assumed to contain keywords for the $BASIS 

51 block, such as GBASIS and NGAUSS. 

52 

53 If a multiplicity is not set in contrl['mult'], the multiplicity 

54 will be guessed based on the Atoms object's initial magnetic moments. 

55 

56 The GAMESSUS calculator has some special keyword: 

57 

58 xc: str 

59 The exchange-correlation functional to use for DFT calculations. 

60 In most circumstances, setting xc is equivalent to setting 

61 contrl['dfttyp']. xc will be ignored if a value has also 

62 been provided to contrl['dfttyp']. 

63 

64 userscr: str 

65 The location of the USERSCR directory specified in your 

66 `rungms` script. If not provided, an attempt will be made 

67 to automatically determine the location of this directory. 

68 If this fails, you will need to manually specify the path 

69 to this directory to the calculator using this keyword. 

70 

71 ecp: dict 

72 A per-index or per-element dictionary of ECP specifications. 

73 """ 

74 

75 # Backward compatibility fix: 

76 if command is None and 'ASE_GAMESSUS_COMMAND' in self.cfg: 

77 command = self.cfg['ASE_GAMESSUS_COMMAND'] 

78 

79 FileIOCalculator.__init__(self, restart, ignore_bad_restart_file, 

80 label, atoms, command, **kwargs) 

81 self.userscr = userscr 

82 

83 def _get_name(self): 

84 return 'gamess_us' 

85 

86 def calculate(self, *args, **kwargs): 

87 if self.userscr is None: 

88 if 'rungms' in self.command: 

89 self.userscr = get_userscr(self.prefix, self.command) 

90 

91 if self.userscr is None: 

92 warnings.warn("Could not determine USERSCR! " 

93 "GAMESS may refuse to run more than once for " 

94 "this job. Please pass userscr to the GAMESSUS " 

95 "Calculator if you run into problems!") 

96 else: 

97 clean_userscr(self.userscr, self.prefix) 

98 

99 FileIOCalculator.calculate(self, *args, **kwargs) 

100 

101 def write_input(self, atoms, properties=None, system_changes=None): 

102 FileIOCalculator.write_input(self, atoms, properties, system_changes) 

103 write(self.label + '.inp', atoms, properties=properties, 

104 format='gamess-us-in', **self.parameters) 

105 

106 def read_results(self): 

107 output = read(self.label + '.log') 

108 self.calc = output.calc 

109 self.results = output.calc.results