PyBigDFT

PyBigDFT is a comprehensive Python package for driving, analyzing, and extending BigDFT electronic structure calculations. It provides tools for setting up simulations, parsing and post-processing results, and integrating BigDFT workflows with other Python-based scientific software.

Features

• High-level Python interface to BigDFT drivers and analysis tools
• Utilities for atom, molecule, and fragment manipulation
• Database and file format interoperability
• Scripting and automation support for BigDFT workflows
• Extensible framework for custom analysis and integration

Installation

You can install PyBigDFT and its dependencies using pip:

pip install .

Documentation

Full documentation is available at: https://www.bigdft.org/

Contributing

Contributions, bug reports, and feature requests are welcome. Please open an issue or submit a pull request on the project's repository.

Versioning

PyBigDFT follows a unique versioning system. The MAJOR.MINOR.PATCH sections of the version mirror that of the current BigDFT release. This is supplemented by an incrementing version number that represents the version of PyBigDFT over this milestone.

For example, if you are working with BigDFT 1.9.6, you would use PyBigDFT==1.9.6.x, where x is the actual patch number of PyBigDFT.

Version compatibility may exist outside of this system, but development will focus on ensuring compatibility between matching versions.

Automatic Versioning

There is configuration for the bumpver tool present in pyproject.toml.

You can automatically increment the PyBigDFT version by running:

bumpver update

This will update the version number in the necessary locations.

Force the BigDFT portion of the version number to update with:

bumpver update --major, bumpver update --minor, or bumpver update --patch

License

PyBigDFT is distributed under the GNU General Public License (GPL).