This library contains a personal collection of scripts to handle FHI-aims calculations. It's mainly meant for private use or to be shared with students and colleagues.

I recommend using Anaconda to manage package dependencies and updates. See here.

You can directly install from git:

conda install -c conda-forge git pip
pip install git+https://github.com/romankempt/aimstools

If you are using aimstools locally, you need to specify the path to the FHI-aims species (basis sets) in your environment variables (e.g., in the .bashrc) in order to use the file preparation utilities. Furthermore, you may need to specify the path to the FHI-aims executable and paths to slurm submission script templates if requested.

On our HPC systems, my module environments take automatically take care of these things.

export AIMS_SPECIES_DIR="path/to/directory"
export AIMS_EXECUTABLE="aims.mpi.x"

The documentation is now available at ReadTheDocs.

• Atomic Simulation Environment
• Space Group Libary
• Scientific Python scipy (including numpy, matplotlib and pandas)
• networkx

• FHI-vibes - An excellent interface for relaxations, phonon calculations and molecular dynamics.
• BoltzTraP2 - Boltzmann transport theory to calculate electronic transport properties.
• Hetbuilder - Builds heterostructure interfaces via coincidence lattice theory.