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