Metadata-Version: 2.1
Name: fhi-vibes
Version: 1.0.2
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
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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 solids from first principles. `FHI-vibes` is intended to seamlessly bridge between the harmonic approximation and fully anharmonic molecular dynamics simulations. To this end, `FHI-vibes` builds on several [existing packages](https://vibes-developers.gitlab.io/vibes/Credits/) and interfaces them in a consistent and user-friendly fashion. 

In the documentation and tutorials, knowledge of first-principles electronic-structure theory as well as proficiency with _ab initio_ codes such as [FHI-aims](https://aimsclub.fhi-berlin.mpg.de/) and high-performance computing are assumed. Additional experience with Python, the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/), or [Phonopy](https://atztogo.github.io/phonopy/) is helpful, but not needed.

`FHI-vibes` provides the following features:

- 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://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.083809).

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

- `FHI-vibes` passed the JOSS review successfully!
- [Our anharmonicity measure got published!](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.083809)
- [… the best is yet to come.](https://www.youtube.com/watch?v=B-Jq26BCwDs)

## Changelog

#### v1.0.2

- First official release after passing the [JOSS review](https://github.com/openjournals/joss-reviews/issues/2671).
- Several additions to the documentation.

#### v1.0.0a10

- Enable conversion of trajectories to `ase.io.Trajectory` files for viewing with ASE [(!37)](https://gitlab.com/vibes-developers/vibes/-/merge_requests/37)
- Important fix for running NPT dynamics [(!36)](https://gitlab.com/vibes-developers/vibes/-/merge_requests/36)
- We have a changelog now!

