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