aiida-gaussian 0.3.0

AiiDA plugin for the Gaussian quantum chemistry software

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': {
        '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.

Multiple link1 sections are allowed through the extra_link1_sections parameter but this is discouraged and steps should be separated into AiiDA workflow steps.

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_n_pop.py gaussian09 
verdi process list -a # check status of calculation