| Name | aiida-aurora JSON |
| Version |
0.5.1
JSON |
| download |
| home_page | None |
| Summary | AiiDA plugin for the Aurora platform. |
| upload_time | 2024-06-05 13:29:02 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | None |
| keywords |
aiida
plugin
aurora
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
|
[](https://github.com/EmpaEconversion/aiida-aurora/actions)
[](https://coveralls.io/github/EmpaEconversion/aiida-aurora?branch=main)
[](http://aiida-aurora.readthedocs.io/)
[](https://badge.fury.io/py/aiida-aurora)
# 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 2021-2023.
## 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
## 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/EmpaEconversion/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
## Acknowledgements
This project was supported by the Open Research Data Program of the ETH Board.
## Contact
- Edan Bainglass (edan.bainglass@psi.ch)
- Francisco F. Ramirez (ramirezfranciscof@gmail.com)
- Loris Ercole (loris.ercole@gmail.com)
- Giovanni Pizzi (giovanni.pizzi@psi.ch)
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"description": "[](https://github.com/EmpaEconversion/aiida-aurora/actions)\n[](https://coveralls.io/github/EmpaEconversion/aiida-aurora?branch=main)\n[](http://aiida-aurora.readthedocs.io/)\n[](https://badge.fury.io/py/aiida-aurora)\n\n# aiida-aurora\n\nAiiDA plugin for the Aurora project (autonomous robotic battery innovation platform).\nA collaboration between EPFL & Empa, within the BIG-MAP Stakeholder Initiative Call 2021-2023.\n\n## Repository contents\n\n- [`.github/`](.github/): [Github Actions](https://github.com/features/actions) configuration\n - [`ci.yml`](.github/workflows/ci.yml): runs tests, checks test coverage and builds documentation at every new commit\n - [`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\n- [`aiida_aurora/`](aiida_aurora/): The main source code of the plugin package\n - [`data/`](aiida_aurora/data/): A new `DiffParameters` data class, used as input to the `DiffCalculation` `CalcJob` class\n - [`calculations.py`](aiida_aurora/calculations.py): A new `DiffCalculation` `CalcJob` class\n - [`cli.py`](aiida_aurora/cli.py): Extensions of the `verdi data` command line interface for the `DiffParameters` class\n - [`helpers.py`](aiida_aurora/helpers.py): Helpers for setting up an AiiDA code for `diff` automatically\n - [`parsers.py`](aiida_aurora/parsers.py): A new `Parser` for the `DiffCalculation`\n- [`docs/`](docs/): A documentation template ready for publication on [Read the Docs](http://aiida-diff.readthedocs.io/en/latest/)\n- [`examples/`](examples/): An example of how to submit a calculation using this plugin\n- [`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`.\n- [`.coveragerc`](.coveragerc): Configuration of [coverage.py](https://coverage.readthedocs.io/en/latest) tool reporting which lines of your plugin are covered by tests\n- [`.gitignore`](.gitignore): Telling git which files to ignore\n- [`.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`\n- [`.readthedocs.yml`](.readthedocs.yml): Configuration of documentation build for [Read the Docs](https://readthedocs.org/)\n- [`LICENSE`](LICENSE): License for your plugin\n- [`MANIFEST.in`](MANIFEST.in): Configure non-Python files to be included for publication on [PyPI](https://pypi.org/)\n- [`README.md`](README.md): This file\n\n## Installation\n\n```shell\npip install aiida-aurora\nverdi quicksetup # better to set up a new profile\nverdi plugin list aiida.calculations # should now show your calclulation plugins\n```\n\n## Usage\n\nHere goes a complete example of how to submit a test calculation using this plugin.\n\nA quick demo of how to submit a calculation:\n\n```shell\nverdi daemon start # make sure the daemon is running\ncd examples\n./example_01.py # run test calculation\nverdi process list -a # check record of calculation\n```\n\nThe plugin also includes verdi commands to inspect its data types:\n\n```shell\nverdi data aurora list\nverdi data aurora export <PK>\n```\n\n## Development\n\n```shell\ngit clone https://github.com/EmpaEconversion/aiida-aurora .\ncd aiida-aurora\npip install -e .[pre-commit,testing] # install extra dependencies\npre-commit install # install pre-commit hooks\npytest -v # discover and run all tests\n```\n\nSee the [developer guide](http://aiida-aurora.readthedocs.io/en/latest/developer_guide/index.html) for more information.\n\n## License\n\nMIT\n\n## Acknowledgements\n\nThis project was supported by the Open Research Data Program of the ETH Board.\n\n## Contact\n\n- Edan Bainglass (edan.bainglass@psi.ch)\n- Francisco F. Ramirez (ramirezfranciscof@gmail.com)\n- Loris Ercole (loris.ercole@gmail.com)\n- Giovanni Pizzi (giovanni.pizzi@psi.ch)\n",
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