def main():
supported_flags = Summary.supported_flags
to_print = [
'title', 'status', 'stoichiometry', 'potcar', 'plus_u', 'energy',
'lreal', 'k-points', 'functional', 'encut', 'ediffg', 'ibrion',
'converged', 'version', 'md5', 'directory'
]
titles = None
args = get_args()
if args.list:
for k, v, in supported_flags.items():
print("{}: {}".format(k.ljust(15), v))
sys.exit()
if args.file:
with open(args.file, 'r') as stream:
settings = yaml.load(stream)
if 'to_print' in settings:
to_print = settings['to_print']
if 'titles' in settings:
titles = settings['titles']
if args.print:
not_supported = [p for p in args.print if p not in supported_flags]
if not_supported:
raise ValueError(not_supported)
else:
to_print = args.print
if args.recursive:
path = sorted(find_vasp_calculations())
else:
path = ['.']
if args.check:
for p in path:
vaspmeta = Path('{}/vaspmeta.yaml'.format(p))
if not vaspmeta.is_file():
print('{} is missing vaspmeta.yaml'.format(p))
vasprun = Path('{}/vasprun.xml'.format(p))
if not vasprun.is_file():
print('{} is missing vasprun.xml'.format(p))
else:
if titles:
# Only parse directories with matching vasp_meta titles
matching_path = []
for p in path:
vm = VASPMeta.from_file('{}/vaspmeta.yaml'.format(p))
if vm.title in titles:
matching_path.append(p)
path = matching_path
for p in path:
s = Summary(p)
s.output(to_print=to_print)
def main():
supported_flags = Summary.supported_flags
to_print=[ 'title', 'status', 'stoichiometry', 'potcar', 'plus_u', 'energy', 'lreal', 'k-points', 'functional', 'encut', 'ediffg', 'ibrion', 'converged', 'version', 'md5', 'directory' ]
titles = None
args = get_args()
if args.list:
for k, v, in supported_flags.items():
print( "{}: {}".format( k.ljust(15), v ) )
sys.exit()
if args.file:
with open( args.file, 'r' ) as stream:
settings = yaml.load( stream, Loader=yaml.SafeLoader )
if 'to_print' in settings:
to_print = settings['to_print']
if 'titles' in settings:
titles = settings['titles']
if args.print:
not_supported = [ p for p in args.print if p not in supported_flags ]
if not_supported:
raise ValueError( not_supported )
else:
to_print = args.print
if args.recursive:
path = sorted( find_vasp_calculations() )
else:
path = [ '.' ]
if args.check:
for p in path:
vaspmeta = Path( '{}/vaspmeta.yaml'.format( p ) )
if not vaspmeta.is_file():
print( '{} is missing vaspmeta.yaml'.format( p ) )
vasprun = Path( '{}/vasprun.xml'.format( p ) )
if not vasprun.is_file():
print( '{} is missing vasprun.xml'.format( p ) )
else:
if titles:
# Only parse directories with matching vasp_meta titles
matching_path = []
for p in path:
vm = VASPMeta.from_file( '{}/vaspmeta.yaml'.format(p) )
if vm.title in titles:
matching_path.append( p )
path = matching_path
for p in path:
s = Summary( p )
s.output( to_print=to_print )
if args.print:
not_supported = [p for p in args.print if p not in supported_flags]
if not_supported:
raise ValueError(not_supported)
else:
to_print = args.print
if args.recursive:
path = sorted(find_vasp_calculations())
else:
path = ['.']
if args.check:
for p in path:
vaspmeta = Path('{}/vaspmeta.yaml'.format(p))
if not vaspmeta.is_file():
print('{} is missing vaspmeta.yaml'.format(p))
vasprun = Path('{}/vasprun.xml'.format(p))
if not vasprun.is_file():
print('{} is missing vasprun.xml'.format(p))
else:
if titles:
# Only parse directories with matching vasp_meta titles
matching_path = []
for p in path:
vm = VASPMeta.from_file('{}/vaspmeta.yaml'.format(p))
if vm.title in titles:
matching_path.append(p)
path = matching_path
for p in path:
s = Summary(p)
s.output(to_print=to_print)