Metadata-Version: 2.4
Name: mammos-dft
Version: 0.2.4
Summary: Density functional theory (DFT) methods package for ab-initio calculations.
Project-URL: Changelog, https://mammos-project.github.io/mammos/changelog
Project-URL: Documentation, https://mammos-project.github.io/mammos
Project-URL: Homepage, https://MaMMoS-project.github.io
Project-URL: Issues, https://github.com/MaMMoS-project/mammos-dft/issues
Project-URL: Repository, https://github.com/MaMMoS-project/mammos-dft
Author-email: Andrea Petrocchi <andrea.petrocchi@mpsd.mpg.de>, Swapneel Amit Pathak <swapneel-amit.pathak@mpsd.mpg.de>, Martin Lang <martin.lang@mpsd.mpg.de>, Sam Holt <samjrholt@gmail.com>, Hans Fangohr <hans.fangohr@mpsd.mpg.de>
License-Expression: MIT
License-File: LICENSE
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Requires-Python: >=3.11
Requires-Dist: mammos-entity>=0.2.1
Requires-Dist: mammos-units
Requires-Dist: pandas
Requires-Dist: pydantic
Requires-Dist: rich
Provides-Extra: build
Requires-Dist: hatch; extra == 'build'
Requires-Dist: pre-commit; extra == 'build'
Provides-Extra: examples
Requires-Dist: jupyter; extra == 'examples'
Provides-Extra: format
Requires-Dist: ruff==0.8; extra == 'format'
Provides-Extra: test
Requires-Dist: pytest==8.3; extra == 'test'
Description-Content-Type: text/markdown

# mammos-dft
Density functional theory (DFT) methods package for ab-initio calculations.

| Description   | Badge                                                                                                                                                                                  |
|---------------|----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|
| Tests         | [![Test package](https://github.com/MaMMoS-project/mammos-dft/actions/workflows/test.yml/badge.svg)](https://github.com/MaMMoS-project/mammos-dft/actions/workflows/test.yml)          |
| Linting       | [![pre-commit.ci status](https://results.pre-commit.ci/badge/github/mammos-project/mammos-mumag/main.svg)](https://results.pre-commit.ci/latest/github/mammos-project/mammos-dft/main) |
| Releases      | [![PyPI version](https://badge.fury.io/py/mammos-dft.svg)](https://badge.fury.io/py/mammos-dft)                                                                                        |
| Documentation | [![Documentation](https://img.shields.io/badge/Docs-mammos--project.github.io%2Fmammos-blue)](https://mammos-project.github.io/mammos/index.html)                                      |
| Binder        | [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/mammos-project/mammos-dft/main?urlpath=lab%2Ftree%2Fexamples)                                              |
| License       | [![License](https://img.shields.io/badge/License-MIT-blue.svg)](https://opensource.org/licenses/MIT)                                                                                   |
| DOI           | TODO                                                                                                                                                                                   |

## Try it in the cloud
Try `mammos-dft` without installing it locally by directly accessing it directly in the cloud
via Binder.

Simply click the badge in the table above to get started.

## Documentation

APIs and tutorials are available in the documentation. To access the documentation, use the badge in the table above.

## How to cite

TODO

## Acknowledgements

This software has been supported by the European Union’s Horizon Europe research and innovation programme under grant agreement No 101135546 [MaMMoS](https://mammos-project.github.io/).
