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