https://github.com/ezpzbz/aiida-orca

AiiDA Plugin for ORCA
https://github.com/ezpzbz/aiida-orca

abinitio-simulations computational-chemistry dft orca-quantum-chemistry

Last synced: 4 months ago
JSON representation

AiiDA Plugin for ORCA

• Host: GitHub
• URL: https://github.com/ezpzbz/aiida-orca
• Owner: ezpzbz
• License: mit
• Created: 2019-11-18T23:55:36.000Z (over 6 years ago)
• Default Branch: develop
• Last Pushed: 2026-02-19T17:25:21.000Z (4 months ago)
• Last Synced: 2026-02-19T17:26:35.035Z (4 months ago)
• Topics: abinitio-simulations, computational-chemistry, dft, orca-quantum-chemistry
• Language: Python
• Size: 2.05 MB
• Stars: 7
• Watchers: 1
• Forks: 4
• Open Issues: 19
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
![logo](./miscellaneous/aiida-orca_logo.png)

# aiida-orca

[AiiDA](www.aiida.net) plugin for [orca](https://orcaforum.kofo.mpg.de/app.php/portal) package

**DISCLAIMER**: Under heavy development!

[![Actions Status](https://github.com/pzarabadip/aiida-orca/workflows/Build/badge.svg)](https://github.com/pzarabadip/aiida-orca/actions)

[![PyPI version](https://badge.fury.io/py/aiida-orca.svg)](https://badge.fury.io/py/aiida-orca)

[![Docs status](https://readthedocs.org/projects/aiida-orca/badge)](http://aiida-orca.readthedocs.io/)

[![codecov](https://codecov.io/gh/pzarabadip/aiida-orca/branch/develop/graph/badge.svg)](https://codecov.io/gh/pzarabadip/aiida-orca)

[![GitHub license](https://img.shields.io/badge/License-MIT-blue.svg)](https://github.com/pzarabadip/aiida-orca/blob/master/LICENSE)

Compatible with:

[![aiida-core](https://img.shields.io/badge/AiiDA-%3E=1.6,%3C3.0-007ec6.svg?logo=data%3Aimage%2Fpng%3Bbase64%2CiVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D)](https://www.aiida.net/)

[![orca](https://img.shields.io/badge/ORCA-v4.2.1-007ec6.svg)](https://orcaforum.kofo.mpg.de/app.php/portal)

[![orca](https://img.shields.io/badge/ORCA-v5.0-007ec6.svg)](https://orcaforum.kofo.mpg.de/app.php/portal)

[![openmpi](https://img.shields.io/badge/OpenMPI-v2.1.6-007ec6.svg)](https://www.open-mpi.org/)

# 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.