Metadata-Version: 2.1
Name: aiida-aurora
Version: 0.3.2
Summary: AiiDA plugin for the Aurora platform.
Keywords: aiida,plugin,aurora
Author-email: Loris Ercole <loris.ercole@epfl.ch>, "Francisco F. Ramirez" <francisco.ramirez@epfl.ch>, Edan Bainglass <edan.bainglass@psi.ch>, Giovanni Pizzi <giovanni.pizzi@psi.ch>
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 3 - Alpha
Classifier: Framework :: AiiDA
Requires-Dist: aiida-core>=1.6.5,<2.0.0
Requires-Dist: dgbowl-schemas>=111,<=113
Requires-Dist: pydantic
Requires-Dist: matplotlib
Requires-Dist: pandas
Requires-Dist: aiida-calcmonitor
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: sphinx_rtd_theme ; extra == "docs"
Requires-Dist: sphinxcontrib-contentui ; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive ; extra == "docs"
Requires-Dist: furo ; extra == "docs"
Requires-Dist: markupsafe<2.1 ; extra == "docs"
Requires-Dist: pre-commit~=2.2 ; extra == "pre-commit"
Requires-Dist: pgtest~=1.3.1 ; extra == "testing"
Requires-Dist: wheel~=0.31 ; extra == "testing"
Requires-Dist: coverage[toml] ; extra == "testing"
Requires-Dist: pytest~=6.0 ; extra == "testing"
Requires-Dist: pytest-cov ; extra == "testing"
Project-URL: Source, https://github.com/epfl-theos/aiida-aurora
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing

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# aiida-aurora

AiiDA plugin for the Aurora project (autonomous robotic battery innovation platform).
A collaboration between EPFL & Empa, within the BIG-MAP Stakeholder Initiative Call 2021.

## Repository contents

- [`.github/`](.github/): [Github Actions](https://github.com/features/actions) configuration
  - [`ci.yml`](.github/workflows/ci.yml): runs tests, checks test coverage and builds documentation at every new commit
  - [`publish-on-pypi.yml`](.github/workflows/publish-on-pypi.yml): automatically deploy git tags to PyPI - just generate a [PyPI API token](https://pypi.org/help/#apitoken) for your PyPI account and add it to the `pypi_token` secret of your github repository
- [`aiida_aurora/`](aiida_aurora/): The main source code of the plugin package
  - [`data/`](aiida_aurora/data/): A new `DiffParameters` data class, used as input to the `DiffCalculation` `CalcJob` class
  - [`calculations.py`](aiida_aurora/calculations.py): A new `DiffCalculation` `CalcJob` class
  - [`cli.py`](aiida_aurora/cli.py): Extensions of the `verdi data` command line interface for the `DiffParameters` class
  - [`helpers.py`](aiida_aurora/helpers.py): Helpers for setting up an AiiDA code for `diff` automatically
  - [`parsers.py`](aiida_aurora/parsers.py): A new `Parser` for the `DiffCalculation`
- [`docs/`](docs/): A documentation template ready for publication on [Read the Docs](http://aiida-diff.readthedocs.io/en/latest/)
- [`examples/`](examples/): An example of how to submit a calculation using this plugin
- [`tests/`](tests/): Basic regression tests using the [pytest](https://docs.pytest.org/en/latest/) framework (submitting a calculation, ...). Install `pip install -e .[testing]` and run `pytest`.
- [`.coveragerc`](.coveragerc): Configuration of [coverage.py](https://coverage.readthedocs.io/en/latest) tool reporting which lines of your plugin are covered by tests
- [`.gitignore`](.gitignore): Telling git which files to ignore
- [`.pre-commit-config.yaml`](.pre-commit-config.yaml): Configuration of [pre-commit hooks](https://pre-commit.com/) that sanitize coding style and check for syntax errors. Enable via `pip install -e .[pre-commit] && pre-commit install`
- [`.readthedocs.yml`](.readthedocs.yml): Configuration of documentation build for [Read the Docs](https://readthedocs.org/)
- [`LICENSE`](LICENSE): License for your plugin
- [`MANIFEST.in`](MANIFEST.in): Configure non-Python files to be included for publication on [PyPI](https://pypi.org/)
- [`README.md`](README.md): This file
- [`conftest.py`](conftest.py): Configuration of fixtures for [pytest](https://docs.pytest.org/en/latest/)
- [`pytest.ini`](pytest.ini): Configuration of [pytest](https://docs.pytest.org/en/latest/) test discovery
- [`setup.json`](setup.json): Plugin metadata for registration on [PyPI](https://pypi.org/) and the [AiiDA plugin registry](https://aiidateam.github.io/aiida-registry/) (including entry points)
- [`setup.py`](setup.py): Installation script for pip / [PyPI](https://pypi.org/)

See also the following video sequences from the 2019-05 AiiDA tutorial:

- [aiida-diff setup.json](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=240s)
- [run aiida-diff example calculation](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=403s)
- [aiida-diff CalcJob plugin](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=685s)
- [aiida-diff Parser plugin](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=936s)
- [aiida-diff computer/code helpers](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=1238s)
- [aiida-diff input data (with validation)](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=1353s)
- [aiida-diff cli](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=1621s)
- [aiida-diff tests](https://www.youtube.com/watch?v=2CxiuiA1uVs&t=1931s)
- [Adding your plugin to the registry](https://www.youtube.com/watch?v=760O2lDB-TM&t=112s)
- [pre-commit hooks](https://www.youtube.com/watch?v=760O2lDB-TM&t=333s)

For more information, 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('aurora')
  inputs['parameters'] = DiffParameters(dict=d)
  ```

- `DiffParameters` dictionaries are validated using [voluptuous](https://github.com/alecthomas/voluptuous).
  Find out about supported options:

  ```python
  DiffParameters = DataFactory('aurora')
  print(DiffParameters.schema.schema)
  ```

## Installation

```shell
pip install aiida-aurora
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
./example_01.py        # run test calculation
verdi process list -a  # check record of calculation
```

The plugin also includes verdi commands to inspect its data types:

```shell
verdi data aurora list
verdi data aurora export <PK>
```

## Development

```shell
git clone https://github.com/epfl-theos/aiida-aurora .
cd aiida-aurora
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-aurora.readthedocs.io/en/latest/developer_guide/index.html) for more information.

## License

MIT

## Contact

francisco.ramirez@epfl.ch
edan.bainglass@psi.ch
giovanni.pizzi@psi.ch

