Metadata-Version: 2.1
Name: fhi-vibes
Version: 1.0.0a5
Summary: Fritz Haber Institute Vibrational Simulations
Home-page: https://gitlab.com/vibes-developers/vibes
License: MIT
Keywords: physics
Author: Florian Knoop
Author-email: knoop@fhi-berlin.mpg.de
Requires-Python: >=3.6.1,<4.0.0
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Provides-Extra: fireworks
Provides-Extra: hiphive
Provides-Extra: phono3py
Provides-Extra: postgresql
Requires-Dist: ase (>=3.19.0,<4.0.0)
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Project-URL: Repository, https://gitlab.com/vibes-developers/vibes
Description-Content-Type: text/markdown

FHI-vibes
===

Welcome to `FHI-vibes`, a `python` package for calculating, analyzing, and understanding the vibrational properties of anharmonic solids from first principles. `FHI-vibes` is intended to bridge between different methodologies, so to allow for a seamless assessment of vibrational properties with different approaches, ranging from the harmonic approximation to anharmonic MD. `FHI-vibes` builds on several [existing packages](https://vibes-developers.gitlab.io/vibes/Credits/) and interfaces them in a consistent and user-friendly fashion. 

Its main features are:

- Geometry optimization via [ASE](https://wiki.fysik.dtu.dk/ase/ase/optimize.html#module-ase.optimize),
- harmonic phonon calculations via [Phonopy](https://atztogo.github.io/phonopy/),
- molecular dynamics simulations in [NVE](https://wiki.fysik.dtu.dk/ase/ase/md.html#constant-nve-simulations-the-microcanonical-ensemble), [NVT](https://wiki.fysik.dtu.dk/ase/ase/md.html#module-ase.md.langevin), and [NPT](https://wiki.fysik.dtu.dk/ase/ase/md.html#module-ase.md.nptberendsen) ensembles,
- [harmonic sampling](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.96.115504), and
- [anharmonicity quantification](https://arxiv.org/abs/2006.14672).

Most of the functionality is high-throughput ready via [fireworks](https://materialsproject.github.io/fireworks/#).

## Overview

- [Installation](https://vibes-developers.gitlab.io/vibes/Installation/)
- [Tutorial](https://vibes-developers.gitlab.io/vibes/Tutorial/0_intro/)
- [Documentation](https://vibes-developers.gitlab.io/vibes/Documentation/0_intro/)
- [Credits](https://vibes-developers.gitlab.io/vibes/Credits/)
- [References](https://vibes-developers.gitlab.io/vibes/References/)



## News

- [the best is yet to come](https://www.youtube.com/watch?v=B-Jq26BCwDs)
