aiida-orca

AiiDA plugin for orca package

DISCLAIMER: Under heavy development!

Compatible with AiiDA >=2.1,<3 and ORCA up to v6 (see CHANGELOG).

Installation

The latest release can be installed from PyPI

pip install aiida-orca

The current development version can be installed via

git clone https://github.com/pzarabadip/aiida-orca.git
cd aiida-orca
pip install .

For development, we use uv for dependency management:

git clone https://github.com/pzarabadip/aiida-orca.git
cd aiida-orca
make install  # or: uv sync && uv run pre-commit install
make test     # or: uv run pytest tests
make check    # or: uv run ruff check . && uv run mypy ...

aiida-common-workflows

The aiida-orca package is available in the aiida-common-workflow 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 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 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.