def test_summary_is_initialised(self, mock_parse_vasprun, MockVASPMeta):
MockVASPMeta.from_file = Mock(return_value='foo')
summary = Summary()
self.assertEqual(mock_parse_vasprun.call_count, 1)
expected_print_methods = [
'title', 'type', 'status', 'stoichiometry', 'potcar', 'eatom',
'energy', 'k-points', 'functional', 'encut', 'plus_u', 'ediffg',
'ibrion', 'converged', 'version', 'md5', 'directory', 'lreal',
'vbm', 'cbm'
]
for key in expected_print_methods:
self.assertTrue(key in summary.print_methods)
self.assertTrue(inspect.ismethod(summary.print_methods[key]))
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 setUp(self, mock_parse_vaspun, MockVASPMeta):
MockVASPMeta.from_file = Mock(return_value='foo')
self.summary = Summary()
self.summary.vasprun = Mock(spec=Vasprun)
self.summary.meta = Mock(spec=VASPMeta)
def test_summary_init_raises_filenotfounderror_if_file_is_not_found(
self, mock_parse_vasprun, MockVASPMeta):
MockVASPMeta.from_file = Mock(side_effect=FileNotFoundError)
with self.assertRaises(FileNotFoundError):
summary = Summary()
def get_summary(p):
return Summary(p)
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)
