Metadata-Version: 2.1
Name: aiida-gaussian
Version: 0.1.0a0
Summary: AiiDA plugin for the Gaussian quantum chemistry software
Home-page: https://github.com/nanotech-empa/aiida-gaussian
Author: Kristjan Eimre
Author-email: kristjaneimre@gmail.com
License: MIT
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Framework :: AiiDA
Description-Content-Type: text/markdown
Requires-Dist: aiida-core (<2.0.0,>=1.0.0)
Provides-Extra: docs
Requires-Dist: sphinx ; extra == 'docs'
Requires-Dist: sphinxcontrib-contentui ; extra == 'docs'
Requires-Dist: sphinx-rtd-theme ; extra == 'docs'
Requires-Dist: sphinxcontrib-details-directive ; (python_version >= "3.0") and extra == 'docs'
Provides-Extra: pre-commit
Requires-Dist: pre-commit (==1.20.0) ; extra == 'pre-commit'
Requires-Dist: prospector (==1.1.7) ; extra == 'pre-commit'
Requires-Dist: astroid (==1.6.6) ; (python_version < "3.0") and extra == 'pre-commit'
Requires-Dist: pylint-django (<0.9) ; (python_version < "3.0") and extra == 'pre-commit'
Requires-Dist: pylint (==1.9.4) ; (python_version < "3.0") and extra == 'pre-commit'
Requires-Dist: astroid (==2.2.5) ; (python_version >= "3.0") and extra == 'pre-commit'
Requires-Dist: pylint (==2.3.1) ; (python_version >= "3.0") and extra == 'pre-commit'
Provides-Extra: testing
Requires-Dist: pgtest (~=1.3.1) ; extra == 'testing'
Requires-Dist: wheel (~=0.31) ; extra == 'testing'
Requires-Dist: coverage ; extra == 'testing'
Requires-Dist: pytest (<5.0.0,~=3.6) ; extra == 'testing'
Requires-Dist: pytest-cov ; extra == 'testing'

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# aiida-gaussian

AiiDA plugin for the Gaussian quantum chemistry software

This plugin is the default output of the
[AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter),
intended to help developers get started with their AiiDA plugins.

Plugins templated using the plugin cutter

* include a calculation, parser and data type as well as an example of
  how to submit a calculation
* include basic regression tests using the [pytest](https://docs.pytest.org/en/latest/) framework ( (submitting a calculation, ...)
* can be directly pip-installed (and are prepared for submisson to [PyPI](https://pypi.org/)
* include a documentation template ready for [Read the Docs](http://aiida-diff.readthedocs.io/en/latest/)
* come with [Github Actions](https://github.com/features/actions) configuration - enable it to run tests and check test coverage at every commit
* come with pre-commit hooks that sanitize coding style and check for syntax errors - enable via `pre-commit install`

For more information on how to take advantage of these features,
see the [developer guide](https://aiida-diff.readthedocs.io/en/latest/developer_guide) of your plugin.


## Features

 * Add input files using `SinglefileData`:
   ```python
   SinglefileData = DataFactory('singlefile')
   inputs['file1'] = SinglefileData(file='/path/to/file1')
   inputs['file2'] = SinglefileData(file='/path/to/file2')
   ```

 * Specify command line options via a python dictionary and `DiffParameters`:
   ```python
   d = { 'ignore-case': True }
   DiffParameters = DataFactory('gaussian')
   inputs['parameters'] = DiffParameters(dict=d)
   ```

 * `DiffParameters` dictionaries are validated using [voluptuous](https://github.com/alecthomas/voluptuous).
   Find out about supported options:
   ```python
   DiffParameters = DataFactory('gaussian')
   print(DiffParameters.schema.schema)
   ```

## Installation

```shell
pip install aiida-gaussian
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calclulation plugins
```


## Usage

Here goes a complete example of how to submit a test calculation using this plugin.

A quick demo of how to submit a calculation:
```shell
verdi daemon start         # make sure the daemon is running
cd examples
verdi run submit.py        # submit test calculation
verdi process list -a  # check status of calculation
```

The plugin also includes verdi commands to inspect its data types:
```shell
verdi data gaussian list
verdi data gaussian export <PK>
```

## Development

```shell
git clone https://github.com/eimrek/aiida-gaussian .
cd aiida-gaussian
pip install -e .[pre-commit,testing]  # install extra dependencies
pre-commit install  # install pre-commit hooks
pytest -v  # discover and run all tests
```

See the [developer guide](http://aiida-gaussian.readthedocs.io/en/latest/developer_guide/index.html) for more information.

## License

MIT


## Contact

kristjaneimre@gmail.com



