aiida-gaussian

AiiDA plugin for the Gaussian quantum chemistry software

Features

Gaussian input can be provided as a python dictionary following the convention defined by pymatgen

parameters = {
    'functional':'PBE1PBE',
    'basis_set':'6-31g',
    'charge': 0,
    'multiplicity': 1,
    'link0_parameters': {
        '%chk':'aiida.chk',
        '%mem':"1024MB",
        '%nprocshared': 4,
    },
    'route_parameters': {
        'scf': {
            'maxcycle': 128,
            'cdiis': None,
        },
        'nosymm': None,
        'output':'wfx',
        'opt': 'tight',
    },
    'input_parameters': { # appended at the end of the input
        'output.wfx':None
    }, 
}

In route_parameters, specifying key: None adds only key without the equals sign to the input script.

Parsing of the results is performed with the cclib library and by default all of its output is stored in the output_parameters node.

Additionally, simple plugins to submit the Gaussian utilities formchk and cubegen are provided.

Installation

pip install aiida-gaussian

This installs the plugins to the AiiDA instance (to double-check, one can list all installed plugins by verdi plugin list aiida.calculations). After this, the Gaussian codes should be set up using the plugins (https://aiida.readthedocs.io/projects/aiida-core/en/latest/).

Usage

A quick demo of how to submit a calculation:

verdi daemon start # make sure the daemon is running
cd examples
# Submit test calculation (argument is the label of gaussian code)
verdi run example_01_opt.py gaussian09 

For maintainers

To create a new release, clone the repository, install development dependencies with pip install '.[dev]', and then execute bumpver update --major/--minor/--patch. This will:

1. Create a tagged release with bumped version and push it to the repository.
2. Trigger a GitHub actions workflow that creates a GitHub release.

Additional notes:

• Use the --dry option to preview the release change.
• The release tag (e.g. a/b/rc) is determined from the last release. Use the --tag option to switch the release tag.