Project description

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 and interfaces them in a consistent and user-friendly fashion.

Its main features are:

Geometry optimization via ASE,
harmonic phonon calculations via Phonopy,
molecular dynamics simulations in NVE, NVT, and NPT ensembles,
harmonic sampling, and
anharmonicity quantification.

Most of the functionality is high-throughput ready via fireworks.

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Release history Release notifications | RSS feed

1.0.5

Jun 1, 2023

1.0.4

Aug 16, 2022

1.0.3

Dec 9, 2020

1.0.2

Dec 1, 2020

1.0.0

Nov 30, 2020

1.0.0a11 pre-release

Nov 24, 2020

1.0.0a10 pre-release

Nov 6, 2020

1.0.0a9 pre-release

Oct 19, 2020

1.0.0a8 pre-release

Oct 15, 2020

1.0.0a5 pre-release

Oct 1, 2020

This version

1.0.0a3 pre-release

Jul 30, 2020

1.0.0a2 pre-release

Jun 19, 2020

1.0.0a1 pre-release

Jun 19, 2020

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fhi-vibes-1.0.0a3.tar.gz (818.6 kB view hashes)

Uploaded Jul 30, 2020 Source

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