https://github.com/wangenau/variational_mesh

Optimize meshes for quantum chemistry calculations.
https://github.com/wangenau/variational_mesh

dft pyscf python

Last synced: 4 months ago
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Optimize meshes for quantum chemistry calculations.

• Host: GitHub
• URL: https://github.com/wangenau/variational_mesh
• Owner: wangenau
• License: apache-2.0
• Created: 2020-11-24T16:48:23.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2021-12-14T18:51:30.000Z (over 4 years ago)
• Last Synced: 2024-11-20T16:39:41.773Z (over 1 year ago)
• Topics: dft, pyscf, python
• Language: Python
• Homepage: https://gitlab.com/wangenau/variational_mesh
• Size: 608 KB
• Stars: 3
• Watchers: 2
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE

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README

          
# Variational Mesh

[![license](https://img.shields.io/badge/license-APACHE2-green)](https://www.apache.org/licenses/LICENSE-2.0)

[![language](https://img.shields.io/badge/language-Python-blue)](https://www.python.org/)

[![DOI](https://zenodo.org/badge/315695302.svg)](https://zenodo.org/badge/latestdoi/315695302)

A variational mesh implementation to optimize meshes for quantum chemistry calculations with [PySCF](https://github.com/pyscf/pyscf) or [PyFLOSIC](https://github.com/pyflosic/pyflosic).

## Documentation

To learn how the implementation works or how to use it, take a look inside the [documentation](https://wangenau.gitlab.io/variational_mesh/).

## Installation

The package can be installed using pip

```

pip install var-mesh

```

## Authors

* **Wanja Schulze** - Maintainer - wangenau@protonmail.com

* **Jens Kortus** - Supervisor

* **Sebastian Schwalbe** - Co-worker - theonov13@gmail.com

* **Jakob Kraus** - Co-worker - jakob.kraus@physik.tu-freiberg.de

* **Kai Trepte** - Co-worker - kai.trepte1987@gmail.com

* **Simon Liebing** - Co-worker

## License

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