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