stru format
abacus/stru format
Class: AbacusSTRUFormat
Conversions
Convert from this format to System
- dpdata.System(file_name, fmt: Literal['stru'] = None) dpdata.system.System
- dpdata.System(file_name, fmt: Literal['abacus/stru'] = None) dpdata.system.System
- dpdata.System.from_stru(file_name) dpdata.system.System
- dpdata.System.from_abacus_stru(file_name) dpdata.system.System
Convert this format to System.
- Returns:
- System
converted system
Convert from System to this format
- dpdata.System.to(fmt: Literal['stru'], file_name, frame_idx=0)
- dpdata.System.to(fmt: Literal['stru'], file_name, frame_idx=0)
- dpdata.System.to_stru(file_name, frame_idx=0)
- dpdata.System.to_abacus_stru(file_name, frame_idx=0)
Dump the system into ABACUS STRU format file.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump
- pp_filelist of string, optional
List of pseudo potential files
- numerical_orbitallist of string, optional
List of orbital files
- masslist of float, optional
List of atomic masses
- numerical_descriptorstr, optional
numerical descriptor file
Convert from LabeledSystem to this format
- dpdata.LabeledSystem.to(fmt: Literal['stru'], file_name, frame_idx=0)
- dpdata.LabeledSystem.to(fmt: Literal['stru'], file_name, frame_idx=0)
- dpdata.LabeledSystem.to_stru(file_name, frame_idx=0)
- dpdata.LabeledSystem.to_abacus_stru(file_name, frame_idx=0)
Dump the system into ABACUS STRU format file.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump
- pp_filelist of string, optional
List of pseudo potential files
- numerical_orbitallist of string, optional
List of orbital files
- masslist of float, optional
List of atomic masses
- numerical_descriptorstr, optional
numerical descriptor file