| Name | aiida_orca JSON |
| Version |
0.7.0
JSON |
| download |
| home_page | None |
| Summary | AiiDA-Orca plugin |
| upload_time | 2023-05-21 21:53:06 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.8 |
| license | None |
| keywords |
aiida
orca
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# aiida-orca
[AiiDA](www.aiida.net) plugin for [orca](https://orcaforum.kofo.mpg.de/app.php/portal) package
**DISCLAIMER**: Under heavy development!
[](https://github.com/pzarabadip/aiida-orca/actions)
[](https://badge.fury.io/py/aiida-orca)
[](http://aiida-orca.readthedocs.io/)
[](https://codecov.io/gh/pzarabadip/aiida-orca)
[](https://github.com/pzarabadip/aiida-orca/blob/master/LICENSE)
Compatible with:
[](https://www.aiida.net/)
[](https://orcaforum.kofo.mpg.de/app.php/portal)
[](https://orcaforum.kofo.mpg.de/app.php/portal)
[](https://www.open-mpi.org/)
<!-- [](https://badge.fury.io/py/aiida-orca) -->
<!-- [](https://pypi.python.org/pypi/aiida-orca/) -->
<!-- [](https://zenodo.org/badge/latestdoi/201230518) -->
# Installation
The latest release can be installed from `PyPI`
```console
pip install aiida-orca
```
The current development version can be installed via
```console
git clone https://github.com/pzarabadip/aiida-orca.git
cd aiida-orca
pip install .
```
# aiida-common-workflows
The `aiida-orca` package is available in the
[aiida-common-workflow](https://github.com/aiidateam/aiida-common-workflows) package.
You may try it to have a quick setup and exploration of `aiida-orca` and many more packages.
For further details, please check [our paper](https://www.nature.com/articles/s41524-021-00594-6) on `aiida-common-worlflows`.
# Contribution guide
We welcome contribution to the code either it is a new feature implementation or bug fix.
Please check the [Developer Guide](https://aiida-orca.readthedocs.io/en/develop/developer_guide/index.html)
in documentation for the instructions.
# Issue reporting
Please feel free to open an issue to report bugs or requesting new features.
# Acknowledgment
I would like to thank the funding received from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Actions and cofinancing by the South Moravian Region under agreement 665860. This software reflects only the authors’ view and the EU is not responsible for any use that may be made of the information it contains.
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"description": "\n\n# aiida-orca\n[AiiDA](www.aiida.net) plugin for [orca](https://orcaforum.kofo.mpg.de/app.php/portal) package\n\n**DISCLAIMER**: Under heavy development!\n\n[](https://github.com/pzarabadip/aiida-orca/actions)\n[](https://badge.fury.io/py/aiida-orca)\n[](http://aiida-orca.readthedocs.io/)\n[](https://codecov.io/gh/pzarabadip/aiida-orca)\n[](https://github.com/pzarabadip/aiida-orca/blob/master/LICENSE)\n\nCompatible with:\n\n[](https://www.aiida.net/)\n[](https://orcaforum.kofo.mpg.de/app.php/portal)\n[](https://orcaforum.kofo.mpg.de/app.php/portal)\n[](https://www.open-mpi.org/)\n\n\n<!-- [](https://badge.fury.io/py/aiida-orca) -->\n<!-- [](https://pypi.python.org/pypi/aiida-orca/) -->\n\n<!-- [](https://zenodo.org/badge/latestdoi/201230518) -->\n\n\n# Installation\nThe latest release can be installed from `PyPI`\n```console\npip install aiida-orca\n```\n\nThe current development version can be installed via\n```console\ngit clone https://github.com/pzarabadip/aiida-orca.git\ncd aiida-orca\npip install .\n```\n\n# aiida-common-workflows\nThe `aiida-orca` package is available in the\n[aiida-common-workflow](https://github.com/aiidateam/aiida-common-workflows) package.\nYou may try it to have a quick setup and exploration of `aiida-orca` and many more packages.\nFor further details, please check [our paper](https://www.nature.com/articles/s41524-021-00594-6) on `aiida-common-worlflows`.\n\n# Contribution guide\nWe welcome contribution to the code either it is a new feature implementation or bug fix.\nPlease check the [Developer Guide](https://aiida-orca.readthedocs.io/en/develop/developer_guide/index.html)\nin documentation for the instructions.\n\n# Issue reporting\nPlease feel free to open an issue to report bugs or requesting new features.\n\n\n# Acknowledgment\nI would like to thank the funding received from the European Union\u2019s Horizon 2020 research and innovation programme under the Marie Sk\u0142odowska-Curie Actions and cofinancing by the South Moravian Region under agreement 665860. This software reflects only the authors\u2019 view and the EU is not responsible for any use that may be made of the information it contains.\n\n<!--  -->\n",
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