gaussian/log format#
Aliases#
gaussian/log
Implementation: GaussianLogFormat
Overview#
Gaussian text output containing energies, coordinates, and forces.
Gaussian is a general-purpose electronic structure package for molecules.
Standard single-point or optimization output is read by default. Set md=True when the file contains a Gaussian molecular-dynamics run.
Quick examples#
The examples use the preferred alias gaussian/log; any alias listed above is equivalent.
import dpdata
# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="gaussian/log")
Conversions#
Convert from this format to LabeledSystem#
- dpdata.LabeledSystem(file_name: 'FileType', md=False, fmt: Literal['gaussian/log'] = None, **kwargs) dpdata.system.LabeledSystem
- dpdata.LabeledSystem.from_gaussian_log(file_name: 'FileType', md=False, **kwargs) dpdata.system.LabeledSystem
Load labeled frames from a Gaussian log file.
- Parameters:
- file_namestr or os.PathLike or file-like object
Gaussian output file.
- mdbool, default=False
Parse multiple molecular-dynamics frames instead of the standard calculation layout.
- **kwargsdict
Additional format arguments accepted for API compatibility.
- Returns:
- LabeledSystem
converted system