vasp/contcar format#
vasp/poscar format#
contcar format#
poscar format#
Class: VASPPoscarFormat
Conversions#
Convert from this format to System#
- dpdata.System(file_name: 'FileType', fmt: Literal['vasp/contcar'] = None) dpdata.system.System
- dpdata.System(file_name: 'FileType', fmt: Literal['vasp/poscar'] = None) dpdata.system.System
- dpdata.System(file_name: 'FileType', fmt: Literal['contcar'] = None) dpdata.system.System
- dpdata.System(file_name: 'FileType', fmt: Literal['poscar'] = None) dpdata.system.System
- dpdata.System.from_vasp_contcar(file_name: 'FileType') dpdata.system.System
- dpdata.System.from_vasp_poscar(file_name: 'FileType') dpdata.system.System
- dpdata.System.from_contcar(file_name: 'FileType') dpdata.system.System
- dpdata.System.from_poscar(file_name: 'FileType') dpdata.system.System
Convert this format to System.
- Returns:
- System
converted system
Convert from System to this format#
- dpdata.System.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0)
- dpdata.System.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0)
- dpdata.System.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0)
- dpdata.System.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0)
- dpdata.System.to_vasp_contcar(file_name: 'FileType', frame_idx=0)
- dpdata.System.to_vasp_poscar(file_name: 'FileType', frame_idx=0)
- dpdata.System.to_contcar(file_name: 'FileType', frame_idx=0)
- dpdata.System.to_poscar(file_name: 'FileType', frame_idx=0)
Dump the system in vasp POSCAR format.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump
Convert from LabeledSystem to this format#
- dpdata.LabeledSystem.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to(fmt: Literal['vasp/contcar'], file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to_vasp_contcar(file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to_vasp_poscar(file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to_contcar(file_name: 'FileType', frame_idx=0)
- dpdata.LabeledSystem.to_poscar(file_name: 'FileType', frame_idx=0)
Dump the system in vasp POSCAR format.
- Parameters:
- file_namestr
The output file name
- frame_idxint
The index of the frame to dump