gaussian/gjf format#
Class: GaussiaGJFFormat
Gaussian input file.
Conversions#
Convert from this format to System#
- dpdata.System(file_name: 'FileType', fmt: Literal['gaussian/gjf'] = None) dpdata.system.System
- dpdata.System.from_gaussian_gjf(file_name: 'FileType') dpdata.system.System
Read Gaussian input file.
- Parameters:
- file_namestr
file name
- Returns:
- System
converted system
Convert from System to this format#
- dpdata.System.to(fmt: Literal['gaussian/gjf'], file_name: 'FileType')
- dpdata.System.to_gaussian_gjf(file_name: 'FileType')
Generate Gaussian input file.
- Parameters:
- file_namestr
file name
Convert from LabeledSystem to this format#
- dpdata.LabeledSystem.to(fmt: Literal['gaussian/gjf'], file_name: 'FileType')
- dpdata.LabeledSystem.to_gaussian_gjf(file_name: 'FileType')
Generate Gaussian input file.
- Parameters:
- file_namestr
file name