Coverage for /builds/kinetik161/ase/ase/cli/db.py: 100.00%

1# Note: 

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

3# import time during CLI execution 

4 

5 

6class CLICommand: 

7 """Manipulate and query ASE database. 

8 

9 Query is a comma-separated list of 

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

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

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

13 Special keys: 

14 

15 * id 

16 * user 

17 * calculator 

18 * age 

19 * natoms 

20 * energy 

21 * magmom 

22 * charge 

23 

24 Chemical symbols can also be used to select number of 

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

26 

27 calculator=nwchem 

28 age<1d 

29 natoms=1 

30 user=alice 

31 2.2<bandgap<4.1 

32 Cu>=10 

33 

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

35 """ 

36 

37 @staticmethod 

38 def add_arguments(parser): 

39 add = parser.add_argument 

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

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

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

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

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

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

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

47 help='Long description of selected row') 

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

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

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

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

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

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

54 'only add the last.') 

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

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

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

58 'keywords.') 

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

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

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

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

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

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

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

66 help='Delete selected rows.') 

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

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

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

70 help='Say yes.') 

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

72 help='Explain query plan.') 

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

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

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

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

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

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

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

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

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

82 'Default is 35 characters') 

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

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

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

86 add('--csv', action='store_true', 

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

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

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

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

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

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

93 'better query planning choices.') 

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

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

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

97 help='Show metadata as json.') 

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

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

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

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

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

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

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

105 help='Show all keys.') 

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

107 help='Show values for key(s).') 

108 

109 @staticmethod 

110 def run(args): 

111 from ase.db.cli import main 

112 

113 main(args)