quip/gap/xyz_file format

quip/gap/xyz_file format#

quip/gap/xyz format#

Class: QuipGapXYZFormat

Conversions#

Convert from this format to LabeledSystem#

dpdata.LabeledSystem(data, fmt: Literal['quip/gap/xyz_file'] = None) → dpdata.system.LabeledSystem
dpdata.LabeledSystem(data, fmt: Literal['quip/gap/xyz'] = None) → dpdata.system.LabeledSystem
dpdata.LabeledSystem.from_quip_gap_xyz_file(data) → dpdata.system.LabeledSystem
dpdata.LabeledSystem.from_quip_gap_xyz(data) → dpdata.system.LabeledSystem

Convert this format to LabeledSystem.

Returns:
LabeledSystem

converted system

Convert from this format to MultiSystems#

dpdata.MultiSystems.from_quip_gap_xyz_file(file_name) → dpdata.system.MultiSystems
dpdata.MultiSystems.from_quip_gap_xyz(file_name) → dpdata.system.MultiSystems

Convert this format to MultiSystems.

Parameters:
directorystr

directory of systems

Returns:
MultiSystems

converted system

Contents