Coverage for /builds/ase/ase/ase/cli/db.py: 100.00%

1# fmt: off 

2 

3# Note: 

4# Try to avoid module level import statements here to reduce 

5# import time during CLI execution 

6 

7 

8class CLICommand: 

9 """Manipulate and query ASE database. 

10 

11 Query is a comma-separated list of 

12 selections where each selection is of the type "ID", "key" or 

13 "key=value". Instead of "=", one can also use "<", "<=", ">=", ">" 

14 and "!=" (these must be protected from the shell by using quotes). 

15 Special keys: 

16 

17 * id 

18 * user 

19 * calculator 

20 * age 

21 * natoms 

22 * energy 

23 * magmom 

24 * charge 

25 

26 Chemical symbols can also be used to select number of 

27 specific atomic species (H, He, Li, ...). Selection examples: 

28 

29 calculator=nwchem 

30 age<1d 

31 natoms=1 

32 user=alice 

33 2.2<bandgap<4.1 

34 Cu>=10 

35 

36 See also: https://wiki.fysik.dtu.dk/ase/ase/db/db.html. 

37 """ 

38 

39 @staticmethod 

40 def add_arguments(parser): 

41 add = parser.add_argument 

42 add('database', help='SQLite3 file, JSON file or postgres URL.') 

43 add('query', nargs='*', help='Query string.') 

44 add('-v', '--verbose', action='store_true', help='More output.') 

45 add('-q', '--quiet', action='store_true', help='Less output.') 

46 add('-n', '--count', action='store_true', 

47 help='Count number of selected rows.') 

48 add('-l', '--long', action='store_true', 

49 help='Long description of selected row') 

50 add('-i', '--insert-into', metavar='db-name', 

51 help='Insert selected rows into another database.') 

52 add('-a', '--add-from-file', metavar='filename', 

53 help='Add configuration(s) from file. ' 

54 'If the file contains more than one configuration then you can ' 

55 'use the syntax filename@: to add all of them. Default is to ' 

56 'only add the last.') 

57 add('-k', '--add-key-value-pairs', metavar='key1=val1,key2=val2,...', 

58 help='Add key-value pairs to selected rows. Values must ' 

59 'be numbers or strings and keys must follow the same rules as ' 

60 'keywords.') 

61 add('-L', '--limit', type=int, default=-1, metavar='N', 

62 help='Show only first N rows. Use --limit=0 ' 

63 'to show all. Default is 20 rows when listing rows and no ' 

64 'limit when --insert-into is used.') 

65 add('--offset', type=int, default=0, metavar='N', 

66 help='Skip first N rows. By default, no rows are skipped') 

67 add('--delete', action='store_true', 

68 help='Delete selected rows.') 

69 add('--delete-keys', metavar='key1,key2,...', 

70 help='Delete keys for selected rows.') 

71 add('-y', '--yes', action='store_true', 

72 help='Say yes.') 

73 add('--explain', action='store_true', 

74 help='Explain query plan.') 

75 add('-c', '--columns', metavar='col1,col2,...', 

76 help='Specify columns to show. Precede the column specification ' 

77 'with a "+" in order to add columns to the default set of ' 

78 'columns. Precede by a "-" to remove columns. Use "++" for all.') 

79 add('-s', '--sort', metavar='column', default='id', 

80 help='Sort rows using "column". Use "column-" for a descending ' 

81 'sort. Default is to sort after id.') 

82 add('--cut', type=int, default=35, help='Cut keywords and key-value ' 

83 'columns after CUT characters. Use --cut=0 to disable cutting. ' 

84 'Default is 35 characters') 

85 add('-p', '--plot', metavar='x,y1,y2,...', 

86 help='Example: "-p x,y": plot y row against x row. Use ' 

87 '"-p a:x,y" to make a plot for each value of a.') 

88 add('--csv', action='store_true', 

89 help='Write comma-separated-values file.') 

90 add('-w', '--open-web-browser', action='store_true', 

91 help='Open results in web-browser.') 

92 add('--no-lock-file', action='store_true', help="Don't use lock-files") 

93 add('--analyse', action='store_true', 

94 help='Gathers statistics about tables and indices to help make ' 

95 'better query planning choices.') 

96 add('-j', '--json', action='store_true', 

97 help='Write json representation of selected row.') 

98 add('-m', '--show-metadata', action='store_true', 

99 help='Show metadata as json.') 

100 add('--set-metadata', metavar='something.json', 

101 help='Set metadata from a json file.') 

102 add('--strip-data', action='store_true', 

103 help='Strip data when using --insert-into.') 

104 add('--progress-bar', action='store_true', 

105 help='Show a progress bar when using --insert-into.') 

106 add('--show-keys', action='store_true', 

107 help='Show all keys.') 

108 add('--show-values', metavar='key1,key2,...', 

109 help='Show values for key(s).') 

110 

111 @staticmethod 

112 def run(args): 

113 from ase.db.cli import main 

114 

115 main(args)