Metadata-Version: 2.1
Name: aiida-gaussian
Version: 2.1.1
Summary: AiiDA plugin for the Gaussian quantum chemistry software.
Author: Kristjan Eimre, Pezhman Zarabadi-Poor, Aliaksandr Yakutovich
License: MIT
Project-URL: Homepage, https://github.com/nanotech-empa/aiida-gaussian
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Framework :: AiiDA
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: aiida-core <3.0.0,>=2.0.0
Requires-Dist: pymatgen >=2022.1.20
Requires-Dist: cclib <=2.0,>=1.8
Requires-Dist: ase
Provides-Extra: dev
Requires-Dist: bumpver ==2022.1119 ; extra == 'dev'
Provides-Extra: pre-commit
Requires-Dist: pre-commit >=2.21.0 ; extra == 'pre-commit'
Provides-Extra: testing
Requires-Dist: pgtest ~=1.3.2 ; extra == 'testing'
Requires-Dist: wheel ~=0.31 ; extra == 'testing'
Requires-Dist: coverage ; extra == 'testing'
Requires-Dist: pytest ~=7.0 ; extra == 'testing'
Requires-Dist: pytest-cov ; extra == 'testing'
Requires-Dist: pytest-regressions ~=2.2 ; extra == 'testing'
Requires-Dist: coveralls ; extra == 'testing'

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# 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](https://pymatgen.org/)
```python
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](https://github.com/cclib/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

```shell
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:
```shell
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.