gaussian/gjf format#
Aliases#
gaussian/gjf
Implementation: GaussiaGJFFormat
Overview#
Gaussian input (.gjf/.com) file.
Gaussian is a general-purpose electronic structure package. The reader extracts the molecular geometry from an input deck. The writer creates a Gaussian job for the supplied frames using keyword arguments documented by dpdata.formats.gaussian.gjf.make_gaussian_input().
Quick examples#
The examples use the preferred alias gaussian/gjf; any alias listed above is equivalent.
import dpdata
# Geometry-only data
system = dpdata.System("input_file", fmt="gaussian/gjf")
# Write geometry-only data
system.to("gaussian/gjf", "output_path")
Conversions#
Convert from this format to System#
- dpdata.System(file_name: 'FileType', fmt: Literal['gaussian/gjf'] = None, **kwargs) dpdata.system.System
- dpdata.System.from_gaussian_gjf(file_name: 'FileType', **kwargs) dpdata.system.System
Read Gaussian input file.
- Parameters:
- file_namestr
file name
- **kwargsdict
keyword arguments
- Returns:
- System
converted system
Convert from System to this format#
- dpdata.System.to(fmt: Literal['gaussian/gjf'], file_name: 'FileType', **kwargs)
- dpdata.System.to_gaussian_gjf(file_name: 'FileType', **kwargs)
Generate Gaussian input file.
- Parameters:
- file_namestr
file name
- **kwargsdict
Other parameters to make input files. See
dpdata.formats.gaussian.gjf.make_gaussian_input()
Convert from LabeledSystem to this format#
- dpdata.LabeledSystem.to(fmt: Literal['gaussian/gjf'], file_name: 'FileType', **kwargs)
- dpdata.LabeledSystem.to_gaussian_gjf(file_name: 'FileType', **kwargs)
Generate Gaussian input file.
- Parameters:
- file_namestr
file name
- **kwargsdict
Other parameters to make input files. See
dpdata.formats.gaussian.gjf.make_gaussian_input()