Metadata-Version: 2.1
Name: eminus
Version: 2.2.1
Summary: A plane wave density functional theory code.
Home-page: https://wangenau.gitlab.io/eminus
Author: Wanja Timm Schulze
Author-email: wangenau@protonmail.com
License: APACHE2.0
Project-URL: Bug Tracker, https://gitlab.com/wangenau/eminus/-/issues
Project-URL: Changelog, https://wangenau.gitlab.io/eminus/changelog.html
Project-URL: Source, https://gitlab.com/wangenau/eminus
Keywords: ESP
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: MacOS
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Operating System :: Unix
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Education
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Provides-Extra: fods
Provides-Extra: libxc
Provides-Extra: viewer
Provides-Extra: all
Provides-Extra: dev
License-File: LICENSE

![eminus logo](https://gitlab.com/wangenau/eminus/-/raw/main/docs/logo/eminus_logo.png)

# eminus
[![pypi](https://img.shields.io/pypi/v/eminus?color=1a962b)](https://pypi.org/project/eminus)
[![language](https://img.shields.io/badge/language-Python3-green)](https://www.python.org)
[![license](https://img.shields.io/badge/license-APACHE2-lightgrey)](https://gitlab.com/wangenau/eminus/-/blob/main/LICENSE)
[![DOI](https://zenodo.org/badge/431079841.svg)](https://zenodo.org/badge/latestdoi/431079841)

The eminus package is a plane wave density functional theory (DFT) code.
It is built upon the [DFT++](https://arxiv.org/abs/cond-mat/9909130) pragmas, that aim to let programming languages and theory coincide.
The goal is to create a simple code that is easy to read and easy to extend while using minimal dependencies.

## Documentation

To learn more about the implementation and usage of eminus, take a look inside the [documentation](https://wangenau.gitlab.io/eminus).

## Installation

The package and all necessary dependencies can be installed using pip

```terminal
pip install eminus
```

More information about the installation process can be found [here](https://wangenau.gitlab.io/eminus/installation.html).

## License

This project is licensed under the Apache 2.0 License - see the [LICENSE](https://gitlab.com/wangenau/eminus/-/blob/main/LICENSE) file for details.


Changelog
=========

v2.2.1 - Feb 22, 2023
---------------------
- Hotfix for the broken PyPI installation
- Use MANIFEST.in over package_data
- Skip tests if pylibxc is not installed

v2.2.0 - Feb 21, 2023
---------------------
- New features
   - Supercell Wannier localization
   - Rewritten xc parser
   - Modularize each functional
   - Greatly improve functional performance
   - Add modified functional variants
   - Modularize io module
   - Rewritten save and load functions to use JSON
   - Add a bunch of tests
   - Add a small ASCII logo in the info function
   - Update logo typography
- Updated docs
   - Add a nomenclature page of commonly used variables
   - Remove the package name from the module headings
   - Document members of classes
- Miscellaneous
   - Rename save and load to write_json and read_json
   - Fix PW spin-polarized functional
   - Align Chachiyo functional with Libxc
   - Add a germanium solid example
   - More secure coding practices
   - Removed the usage of eval, exec, and pickle
   - Add a recenter method to the Atoms and SCF class
   - Use pc-1 over pc-0 in the PyCOM extra
   - Add a pyproject.toml
