aiida-gaussian 0.2.0

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
    }, 
}

Specifying key: None adds only the keyword without the equals sign.

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

Usage

A quick demo of how to submit a calculation:

verdi daemon start         # make sure the daemon is running
cd examples
verdi run example.py        # submit test calculation
verdi process list -a  # check status of calculation

License

MIT

Contact

[e-mail]