Metadata-Version: 2.1
Name: eminus
Version: 2.7.1
Summary: A pythonic plane wave density functional theory (DFT) code.
Home-page: https://github.com/wangenau/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: Documentation, https://wangenau.gitlab.io/eminus
Project-URL: Source code, https://gitlab.com/wangenau/eminus
Keywords: Python,DFT,DFT++
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 :: 3.7
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: Programming Language :: Python :: 3.12
Classifier: Topic :: Education
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy >=1.17
Requires-Dist: scipy >=1.6
Provides-Extra: all
Requires-Dist: dftd3 >=0.6 ; extra == 'all'
Requires-Dist: pyscf >=2.1 ; extra == 'all'
Requires-Dist: torch >=1.8 ; extra == 'all'
Requires-Dist: nglview >=2.6.5 ; extra == 'all'
Requires-Dist: plotly >=4.5 ; extra == 'all'
Provides-Extra: dev
Requires-Dist: coverage >=4.4 ; extra == 'dev'
Requires-Dist: furo >=2022.02.14.1 ; extra == 'dev'
Requires-Dist: matplotlib >=1.5 ; extra == 'dev'
Requires-Dist: mypy >=0.931 ; extra == 'dev'
Requires-Dist: notebook ; extra == 'dev'
Requires-Dist: pytest >=5.4 ; extra == 'dev'
Requires-Dist: pytest-cov >=2.6.1 ; extra == 'dev'
Requires-Dist: ruff >=0.2 ; extra == 'dev'
Requires-Dist: sphinx >=4 ; extra == 'dev'
Requires-Dist: sphinx-design >=0.2 ; extra == 'dev'
Requires-Dist: sphinxcontrib-bibtex >=2 ; extra == 'dev'
Provides-Extra: dispersion
Requires-Dist: dftd3 >=0.6 ; extra == 'dispersion'
Provides-Extra: fods
Requires-Dist: pyscf >=2.1 ; extra == 'fods'
Provides-Extra: libxc
Requires-Dist: pyscf >=2.1 ; extra == 'libxc'
Provides-Extra: symmetry
Requires-Dist: pyscf >=2.1 ; extra == 'symmetry'
Provides-Extra: torch
Requires-Dist: torch >=1.8 ; extra == 'torch'
Provides-Extra: viewer
Requires-Dist: nglview >=2.6.5 ; extra == 'viewer'
Requires-Dist: plotly >=4.5 ; extra == 'viewer'

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

# eminus
[![pypi](https://img.shields.io/pypi/v/eminus?color=1a962b)](https://pypi.org/project/eminus)
[![coverage](https://gitlab.com/wangenau/eminus/badges/main/coverage.svg)](https://wangenau.gitlab.io/eminus/htmlcov)
[![python](https://img.shields.io/pypi/pyversions/eminus?color=green)](https://wangenau.gitlab.io/eminus/installation.html)
[![license](https://img.shields.io/badge/license-Apache2.0-yellowgreen)](https://wangenau.gitlab.io/eminus/license.html)
[![doi](https://zenodo.org/badge/431079841.svg)](https://zenodo.org/badge/latestdoi/431079841)

eminus is a pythonic plane wave density functional theory (DFT) code with self-interaction correction (SIC) functionalities.
The goal is to create a simple code that is easy to read and easy to extend while using minimal dependencies.
It is built upon the [DFT++](https://arxiv.org/abs/cond-mat/9909130) pragmas proposed by Tomas Arias et al. that aim to let programming languages and theory coincide.
This can be shown by, e.g., solving the Poisson equation. In the operator notation of DFT++ the equation reads

$$
\boldsymbol \phi = 4\pi\hat L^{-1}\hat O\hat J \boldsymbol n.
$$

The corresponding Python code (implying that the operators have been implemented properly) reads

```python
phi = -4 * np.pi * Linv(O(J(n)))
```

## Installation

The [package](https://pypi.org/project/eminus) and all necessary dependencies can be installed with

```terminal
pip install eminus
```

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

## Documentation

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

## Citation

The project has been published with [Zenodo](https://doi.org/10.5281/zenodo.5720635) and has an assigned DOI. The following BibTeX key can be used

```terminal
  @Misc{Schulze2021,
   author    = {Wanja Timm Schulze and Kai Trepte and Sebastian Schwalbe},
   title     = {eminus},
   year      = {2021},
   month     = nov,
   doi       = {10.5281/zenodo.5720635},
   publisher = {Zenodo},
  }
```

## License

This project is licensed under the Apache 2.0 License. See the [license page](https://wangenau.gitlab.io/eminus/license.html) for more details.


Changelog
=========

v2.7.1 - Feb 09, 2024
---------------------
- New features
   - Stabilized Fermi smearing!
- Updated docs
   - Restyle many documentation pages
   - Add a citation page
   - Add an overview page with a workflow example
   - Add a smearing example
- Miscellaneous
   - Small performance improvements
   - Temperature unit conversion functions
   - Tests for the smearing implementation
   - Update Ruff rules
   - Misc coding style updates

v2.7.0 - Jan 19, 2024
---------------------
- New features
   - Add k-points!
      - Add k-point dependent calculations
      - Add a k-points object
      - Add a band structure, k-point, and Brillouin zone viewer
      - Add minimization functions for fixed Hamiltonians
   - Add a symmetry extra to symmetrize k-points
- Updated docs
   - Add k-point examples
   - Increase coverage precision
- Coding style
   - Activate several Ruff rules
   - Lint check notebooks
   - Rewrite operator handling
   - Add a lot of new tests
- Miscellaneous
   - Add a contour line viewer
   - Plot lattice vectors in the view_atoms function
   - Add a NixOS CI test
   - Add a Nix lock file
   - Use Python 3.12 as the CI base image
   - Move Matplotlib to dev extras
   - Unpin the notebook version
   - Small performance improvements, e.g, in Atoms object creation
- Experimental
   - Smearing functionalities
