1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
|
import platform
import sys
from ase.dependencies import all_dependencies
from ase.io.formats import filetype, ioformats, UnknownFileTypeError
from ase.io.ulm import print_ulm_info
from ase.io.bundletrajectory import print_bundletrajectory_info
class CLICommand:
"""Print information about files or system.
Without any filename(s), informations about the ASE installation will be
shown (Python version, library versions, ...).
With filename(s), the file format will be determined for each file.
"""
@staticmethod
def add_arguments(parser):
parser.add_argument('filename', nargs='*',
help='Name of file to determine format for.')
parser.add_argument('-v', '--verbose', action='store_true',
help='Show more information about files.')
parser.add_argument('--formats', action='store_true',
help='List file formats known to ASE.')
parser.add_argument('--calculators', action='store_true',
help='List calculators known to ASE '
'and whether they appear to be installed.')
@staticmethod
def run(args):
if not args.filename:
print_info()
if args.formats:
print()
print_formats()
if args.calculators:
print()
from ase.calculators.autodetect import (detect_calculators,
format_configs)
configs = detect_calculators()
print('Calculators:')
for message in format_configs(configs):
print(' {}'.format(message))
print()
print('Available: {}'.format(','.join(sorted(configs))))
return
n = max(len(filename) for filename in args.filename) + 2
nfiles_not_found = 0
for filename in args.filename:
try:
format = filetype(filename)
except FileNotFoundError:
format = '?'
description = 'No such file'
nfiles_not_found += 1
except UnknownFileTypeError:
format = '?'
description = '?'
else:
if format in ioformats:
description = ioformats[format].description
else:
description = '?'
print('{:{}}{} ({})'.format(filename + ':', n,
description, format))
if args.verbose:
if format == 'traj':
print_ulm_info(filename)
elif format == 'bundletrajectory':
print_bundletrajectory_info(filename)
raise SystemExit(nfiles_not_found)
def print_info():
versions = [('platform', platform.platform()),
('python-' + sys.version.split()[0], sys.executable)]
for name, path in versions + all_dependencies():
print('{:24} {}'.format(name, path))
def print_formats():
print('Supported formats:')
for fmtname in sorted(ioformats):
fmt = ioformats[fmtname]
infos = [fmt.modes, 'single' if fmt.single else 'multi']
if fmt.isbinary:
infos.append('binary')
if fmt.encoding is not None:
infos.append(fmt.encoding)
infostring = '/'.join(infos)
moreinfo = [infostring]
if fmt.extensions:
moreinfo.append('ext={}'.format('|'.join(fmt.extensions)))
if fmt.globs:
moreinfo.append('glob={}'.format('|'.join(fmt.globs)))
print(' {} [{}]: {}'.format(fmt.name,
', '.join(moreinfo),
fmt.description))
|
