def __init__(self,
options,
species,
directory,
runtime_file,
restart_file,
forces_file,
dipoles_file=None,
stresses_file=None,
nsupercell=1):
self.code = options['calculation']['code']
self.executable = options['calculation']['exec']
self.species = species
self.directory = directory
self.runtime = runtime_file
self.restart = restart_file
self.training_data = {}
self.training_data['forces'] = Forces_Data.load(
os.path.join(self.directory, forces_file))
if dipoles_file:
self.training_data['dipoles'] = Dipoles_Data.load(
os.path.join(self.directory, dipoles_file))
if stresses_file:
self.training_data['stresses'] = Stresses_Data.load(
os.path.join(self.directory, stresses_file))
self.nsupercell = nsupercell
def __init__(
self,
options,
species,
directory,
runtime_file,
restart_file,
forces_file,
dipoles_file=None,
stresses_file=None,
nsupercell=1,
):
self.code = options["calculation"]["code"]
self.executable = options["calculation"]["exec"]
self.species = species
self.directory = directory
self.runtime = runtime_file
self.restart = restart_file
self.training_data = {}
self.training_data["forces"] = Forces_Data.load(os.path.join(self.directory, forces_file))
if dipoles_file:
self.training_data["dipoles"] = Dipoles_Data.load(os.path.join(self.directory, dipoles_file))
if stresses_file:
self.training_data["stresses"] = Stresses_Data.load(os.path.join(self.directory, stresses_file))
self.nsupercell = nsupercell
def __init__( self, directory, runtime_file, restart_file, forces_file, dipoles_file = None, stresses_file = None, nsupercell = 1 ):
self.directory = directory
self.runtime = runtime_file
self.restart = restart_file
self.training_data = {}
self.training_data[ 'forces' ] = Forces_Data.load( os.path.join( self.directory, forces_file ) )
if dipoles_file:
self.training_data[ 'dipoles' ] = Dipoles_Data.load( os.path.join( self.directory, dipoles_file ) )
if stresses_file:
self.training_data[ 'stresses' ] = Stresses_Data.load( os.path.join( self.directory, stresses_file ) )
self.nsupercell = nsupercell
