def __init__(
self,
dbpath,
xyzpath,
subset=None,
properties=None,
environment_provider=SimpleEnvironmentProvider(),
pair_provider=None,
center_positions=True,
):
available_properties = [ExtXYZ.E, ExtXYZ.F]
units = [1.0, 1.0]
if not os.path.exists(dbpath):
os.makedirs(os.path.dirname(dbpath), exist_ok=True)
extxyz_to_db(dbpath, xyzpath)
super(ExtXYZ, self).__init__(
dbpath=dbpath,
subset=subset,
load_only=properties,
environment_provider=environment_provider,
collect_triples=pair_provider,
center_positions=center_positions,
available_properties=available_properties,
units=units,
)
def __init__(self,
dbpath,
xyzpath,
subset=None,
properties=[],
environment_provider=SimpleEnvironmentProvider(),
pair_provider=None,
center_positions=True):
if not os.path.exists(dbpath):
os.makedirs(os.path.dirname(dbpath), exist_ok=True)
extxyz_to_db(dbpath,
xyzpath,
db_properties=self.available_properties)
super(ExtXYZ,
self).__init__(dbpath, subset, properties, environment_provider,
pair_provider, center_positions)