Coverage for /builds/kinetik161/ase/ase/cli/info.py: 86.11%

1# Note: 

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

3# import time during CLI execution 

4 

5 

6class CLICommand: 

7 """Print information about files or system. 

8 

9 Without any filename(s), informations about the ASE installation will be 

10 shown (Python version, library versions, ...). 

11 

12 With filename(s), the file format will be determined for each file. 

13 """ 

14 

15 @staticmethod 

16 def add_arguments(parser): 

17 parser.add_argument('filename', nargs='*', 

18 help='Name of file to determine format for.') 

19 parser.add_argument('-v', '--verbose', action='store_true', 

20 help='Show more information about files.') 

21 parser.add_argument('--formats', action='store_true', 

22 help='List file formats known to ASE.') 

23 parser.add_argument('--config', action='store_true', 

24 help='List configured calculators') 

25 parser.add_argument('--calculators', action='store_true', 

26 help='List all calculators known to ASE ' 

27 'and whether/how each is installed. Also, ' 

28 'attempt to determine version numbers by ' 

29 'running binaries or importing packages as ' 

30 'appropriate.') 

31 

32 @staticmethod 

33 def run(args): 

34 from ase.io.bundletrajectory import print_bundletrajectory_info 

35 from ase.io.formats import UnknownFileTypeError, filetype, ioformats 

36 from ase.io.ulm import print_ulm_info 

37 

38 from ase.config import cfg 

39 if not args.filename: 

40 print_info() 

41 if args.formats: 

42 print() 

43 print_formats() 

44 if args.config: 

45 print() 

46 cfg.print_everything() 

47 if args.calculators: 

48 print() 

49 cfg.check_calculators() 

50 # print() 

51 # from ase.calculators.autodetect import (detect_calculators, 

52 # format_configs) 

53 # configs = detect_calculators() 

54 # print('Calculators:') 

55 # for message in format_configs(configs): 

56 # print(' {}'.format(message)) 

57 # print() 

58 # print('Available: {}'.format(','.join(sorted(configs)))) 

59 return 

60 

61 n = max(len(filename) for filename in args.filename) + 2 

62 nfiles_not_found = 0 

63 for filename in args.filename: 

64 try: 

65 format = filetype(filename) 

66 except FileNotFoundError: 

67 format = '?' 

68 description = 'No such file' 

69 nfiles_not_found += 1 

70 except UnknownFileTypeError: 

71 format = '?' 

72 description = '?' 

73 else: 

74 if format in ioformats: 

75 description = ioformats[format].description 

76 else: 

77 description = '?' 

78 

79 print('{:{}}{} ({})'.format(filename + ':', n, 

80 description, format)) 

81 if args.verbose: 

82 if format == 'traj': 

83 print_ulm_info(filename) 

84 elif format == 'bundletrajectory': 

85 print_bundletrajectory_info(filename) 

86 

87 raise SystemExit(nfiles_not_found) 

88 

89 

90def print_info(): 

91 import platform 

92 import sys 

93 

94 from ase.dependencies import all_dependencies 

95 

96 versions = [('platform', platform.platform()), 

97 ('python-' + sys.version.split()[0], sys.executable)] 

98 

99 for name, path in versions + all_dependencies(): 

100 print(f'{name:24} {path}') 

101 

102 

103def print_formats(): 

104 from ase.io.formats import ioformats 

105 

106 print('Supported formats:') 

107 for fmtname in sorted(ioformats): 

108 fmt = ioformats[fmtname] 

109 

110 infos = [fmt.modes, 'single' if fmt.single else 'multi'] 

111 if fmt.isbinary: 

112 infos.append('binary') 

113 if fmt.encoding is not None: 

114 infos.append(fmt.encoding) 

115 infostring = '/'.join(infos) 

116 

117 moreinfo = [infostring] 

118 if fmt.extensions: 

119 moreinfo.append('ext={}'.format('|'.join(fmt.extensions))) 

120 if fmt.globs: 

121 moreinfo.append('glob={}'.format('|'.join(fmt.globs))) 

122 

123 print(' {} [{}]: {}'.format(fmt.name, 

124 ', '.join(moreinfo), 

125 fmt.description))