gaussian/md format

Aliases

gaussian/md

Implementation: GaussianMDFormat

Overview

Gaussian molecular-dynamics text output.

Gaussian is a general-purpose electronic structure package. This alias uses the Gaussian log reader with multi-frame MD parsing enabled.

Quick examples

The examples use the preferred alias gaussian/md; any alias listed above is equivalent.

import dpdata

# Data with energies and forces
labeled_system = dpdata.LabeledSystem("input_file", fmt="gaussian/md")

Conversions

Convert from this format to LabeledSystem

dpdata.LabeledSystem(file_name: 'FileType', fmt: Literal['gaussian/md'] = None, **kwargs) → dpdata.system.LabeledSystem

dpdata.LabeledSystem.from_gaussian_md(file_name: 'FileType', **kwargs) → dpdata.system.LabeledSystem

Load a Gaussian molecular-dynamics trajectory.

Parameters:

file_namestr or os.PathLike or file-like object

Gaussian MD log file.

**kwargsdict

Additional format arguments accepted for API compatibility.

Returns:

LabeledSystem

converted system