def __init__(self, poscar_string, transformations=None, extend_collection=False): tstruct = TransformedStructure.from_poscar_string(poscar_string, []) super().__init__([tstruct], transformations, extend_collection=extend_collection)
def __init__(self, poscar_string, transformations=None, extend_collection=False): tstruct = TransformedStructure.from_poscar_string(poscar_string, []) StandardTransmuter.__init__(self, [tstruct], transformations, extend_collection=extend_collection)
def __init__(self, poscar_string, transformations=None, extend_collection=False): """ Args: poscar_string: List of POSCAR strings transformations: New transformations to be applied to all structures. extend_collection: Whether to use more than one output structure from one-to-many transformations. """ tstruct = TransformedStructure.from_poscar_string(poscar_string, []) super().__init__( [tstruct], transformations, extend_collection=extend_collection )
def __init__(self, poscar_string, transformations=None, extend_collection=False): """ Args: poscar_string: List of POSCAR strings transformations: New transformations to be applied to all structures. extend_collection: Whether to use more than one output structure from one-to-many transformations. """ tstruct = TransformedStructure.from_poscar_string(poscar_string, []) StandardTransmuter.__init__(self, [tstruct], transformations, extend_collection=extend_collection)
def __init__(self, poscar_string, transformations=[], extend_collection=False): """ Generates a transmuter from a sequence of POSCARs. Args: poscar_string: List of POSCAR strings transformations: New transformations to be applied to all structures. primitive: Whether to generate the primitive cell from the cif. extend_collection: Whether to use more than one output structure from one-to-many transformations. """ transformed_structures = [] transformed_structures.append(TransformedStructure.from_poscar_string(poscar_string, [])) StandardTransmuter.__init__(self, transformed_structures, transformations, extend_collection=extend_collection)
def from_filenames(poscar_filenames, transformations=None, extend_collection=False): """ Convenient constructor to generates a POSCAR transmuter from a list of POSCAR filenames. Args: poscar_filenames: List of POSCAR filenames transformations: New transformations to be applied to all structures. extend_collection: Same meaning as in __init__. """ tstructs = [] for filename in poscar_filenames: with open(filename, "r") as f: tstructs.append(TransformedStructure.from_poscar_string(f.read(), [])) return StandardTransmuter( tstructs, transformations, extend_collection=extend_collection )
def __init__(self, poscar_string, transformations=None, extend_collection=False): tstruct = TransformedStructure.from_poscar_string(poscar_string, []) super(PoscarTransmuter, self).__init__([tstruct], transformations, extend_collection=extend_collection)
def from_filenames(poscar_filenames, transformations=[], extend_collection=False): transformed_structures = [] for filename in poscar_filenames: with open(filename, "r") as f: transformed_structures.append(TransformedStructure.from_poscar_string(f.read(), [])) return StandardTransmuter(transformed_structures, transformations, extend_collection=extend_collection)