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