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 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 and high-performance computing are assumed. Additional experience with Python, the Atomic Simulation Environment (ASE), or Phonopy is helpful, but not needed.

FHI-vibes provides the following features:

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

Overview#

News#

Changelog#

v1.0.3#

  • update dependencies to allow phonopy versions up to 2.8

v1.0.2#

  • First official release after passing the JOSS review.
  • Several additions to the documentation.

v1.0.0a10#

  • Enable conversion of trajectories to ase.io.Trajectory files for viewing with ASE (!37)
  • Important fix for running NPT dynamics (!36)
  • We have a changelog now!