def run(args):
if not args.filename:
print_info()
if args.formats:
print()
print_formats()
return
n = max(len(filename) for filename in args.filename) + 2
for filename in args.filename:
try:
format = filetype(filename)
except FileNotFoundError:
format = '?'
description = 'No such file'
except UnknownFileTypeError:
format = '?'
description = '?'
else:
description, code = all_formats.get(format, ('?', '?'))
print('{:{}}{} ({})'.format(filename + ':', n,
description, format))
if args.verbose:
if format == 'traj':
print_ulm_info(filename)
elif format == 'bundletrajectory':
print_bundletrajectory_info(filename)
def run(args):
if not args.filenames:
print_info()
return
n = max(len(filename) for filename in args.filenames) + 2
for filename in args.filenames:
try:
format = filetype(filename)
except FileNotFoundError:
format = '?'
description = 'No such file'
else:
if format and format in all_formats:
description, code = all_formats[format]
else:
format = '?'
description = '?'
print('{:{}}{} ({})'.format(filename + ':', n,
description, format))
if args.verbose:
if format == 'traj':
print_ulm_info(filename)
elif format == 'bundletrajectory':
print_bundletrajectory_info(filename)
def run(args):
if not args.filenames:
print_info()
return
n = max(len(filename) for filename in args.filenames) + 2
for filename in args.filenames:
try:
format = filetype(filename)
except FileNotFoundError:
format = '?'
description = 'No such file'
else:
if format and format in all_formats:
description, code = all_formats[format]
else:
format = '?'
description = '?'
print('{:{}}{} ({})'.format(filename + ':', n, description,
format))
if args.verbose:
if format == 'traj':
print_ulm_info(filename)
elif format == 'bundletrajectory':
print_bundletrajectory_info(filename)
def test_bundletrajectory_info(images, bundletraj, capsys):
print_bundletrajectory_info(bundletraj)
output, _ = capsys.readouterr()
natoms = len(images[0])
expected_substring = f'Number of atoms: {natoms}'
assert expected_substring in output
# Same thing but via main():
output2 = check_output(
[sys.executable, '-m', 'ase.io.bundletrajectory', bundletraj],
encoding='ascii')
assert expected_substring in output2
def main():
p = OptionParser(usage='%prog file.traj [file2.traj ...]',
description=description)
opts, args = p.parse_args()
if len(args) == 0:
p.error()
for f in args:
if os.path.isfile(f):
print_trajectory_info(f)
elif os.path.isdir(f):
print_bundletrajectory_info(f)
else:
p.error('%s is neither a file nor a directory!' % f)
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 main():
p = OptionParser(usage='%prog file.traj [file2.traj ...]',
description=description)
opts, args = p.parse_args()
if len(args) == 0:
p.error('Incorrect number of arguments')
for f in args:
ft = filetype(f)
print("File type of '{0}' appears to be of type '{1}'".format(f, ft))
if ft == 'traj':
print_aff_info(f)
elif tf == 'trj':
print_trajectory_info(f)
elif ft == 'bundle':
print_bundletrajectory_info(f)
else:
p.error('%s is of type %s; cannot print info about this type of file' % f)
def main():
p = OptionParser(usage='%prog file.traj [file2.traj ...]',
description=description)
opts, args = p.parse_args()
if len(args) == 0:
p.error('Incorrect number of arguments')
for f in args:
ft = filetype(f)
print("File type of '{0}' appears to be of type '{1}'".format(f, ft))
if ft == 'traj':
print_aff_info(f)
elif ft == 'trj':
print_trajectory_info(f)
elif ft == 'bundle':
print_bundletrajectory_info(f)
else:
p.error('%s is of type %s; cannot print info about this type of file' % f)
