fhi-vibes 1.0.0a1

Fritz Haber Institute Vibrational Simulations

FHI-vibes

Welcome to FHI-vibes, a python package for ab initio modeling of vibrational properties in anharmonic solids.

Overview

• Tutorial
• Documentation
• If you are interested in scientific work that was performed using FHI-vibes, please have a look at References

FHI-vibes is preparing a submission to JOSS.

Installation

Prerequisites

• A working python3.7+ or python3.6 (see remarks below) environment, e.g., provided by anaconda

• A working fortran compiler, e.g., obtained by

  • apt-get install gfortran in Debian-derived systems, or
  • conda install -c conda-forge fortran-compiler when conda is used.

• If you want to use FHI-aims for running ab initio calculations, make sure you have a recent version that supports the iPi socket communication.

Install vibes

FHI-vibes can be installed simply via pip:

pip install fhi-vibes

(Important: If you run in to version conflicts that you cannot solve, use a virtual environment created with python -m venv or conda create.)

Configuration

Configure vibes by creating a ~/.vibesrc configuration file in the home directory. To this end, first run

vibes template configuration > ~/.vibesrc

and edit according to system. The aims_command is a command or script that takes care of running aims. This can be either just mpirun aims.x, or a script loading necessary modules etc. and finally calling srun aims.x on a cluster.

You're now good to go! Just make sure your vibes virtual environment is activated.

Remarks for python3.6

On python3.6, please install importlib_resources and dataclasses via

pip install importlib_resources dataclasses

Autocompletion

To activate autocompletion of vibes subcommands, add this to your .bashrc:

eval "$(_VIBES_COMPLETE=source vibes)"

and source it.

If you use the fishshell, add a file ~/.config/fish/completions/vibes.fish containing

eval (env _VIBES_COMPLETE=source-fish vibes)