mace/xyz format#
nequip/xyz format#
gpumd/xyz format#
extxyz format#
quip/gap/xyz_file format#
quip/gap/xyz format#
Class: QuipGapXYZFormat
Conversions#
Convert from this format to LabeledSystem#
- dpdata.LabeledSystem(data, fmt: Literal['mace/xyz'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem(data, fmt: Literal['nequip/xyz'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem(data, fmt: Literal['gpumd/xyz'] = None) dpdata.system.LabeledSystem
- dpdata.LabeledSystem(data, fmt: Literal['extxyz'] = None) dpdata.system.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_mace_xyz(data) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_nequip_xyz(data) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_gpumd_xyz(data) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_extxyz(data) 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 LabeledSystem to this format#
- dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
- dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
- dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
- dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
- dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
- dpdata.LabeledSystem.to(fmt: Literal['mace/xyz'], file_name: 'FileType')
- dpdata.LabeledSystem.to_mace_xyz(file_name: 'FileType')
- dpdata.LabeledSystem.to_nequip_xyz(file_name: 'FileType')
- dpdata.LabeledSystem.to_gpumd_xyz(file_name: 'FileType')
- dpdata.LabeledSystem.to_extxyz(file_name: 'FileType')
- dpdata.LabeledSystem.to_quip_gap_xyz_file(file_name: 'FileType')
- dpdata.LabeledSystem.to_quip_gap_xyz(file_name: 'FileType')
Write LabeledSystem data to QUIP/GAP XYZ format file.
- Parameters:
- file_nameFileType
output file name or file handler
Convert from this format to MultiSystems#
- dpdata.MultiSystems.from_mace_xyz(file_name) dpdata.system.MultiSystems
- dpdata.MultiSystems.from_nequip_xyz(file_name) dpdata.system.MultiSystems
- dpdata.MultiSystems.from_gpumd_xyz(file_name) dpdata.system.MultiSystems
- dpdata.MultiSystems.from_extxyz(file_name) dpdata.system.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
Convert from MultiSystems to this format#
- dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to(fmt: Literal['mace/xyz'], directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to_mace_xyz(directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to_nequip_xyz(directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to_gpumd_xyz(directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to_extxyz(directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to_quip_gap_xyz_file(directory) dpdata.system.MultiSystems
- dpdata.MultiSystems.to_quip_gap_xyz(directory) dpdata.system.MultiSystems
Return single filename for all systems in QUIP/GAP XYZ format.
For QUIP/GAP XYZ format, all systems are written to a single file.
- Parameters:
- directorystr
output filename
- Returns:
- MultiSystems
this system