This repository contains a set of workflows written for FHI-aims quantum chemistry code using Jobflow library in a way employed by Atomate2 software package.
As of now, the code is being actively developed. Thus, it should be installed from git repository. Clone the repository to your computer, navigate to the package directory and install it with Pip:
git clone https://gitlab.com/tpurcell90/fhi-aims-workflows.git
cd fhi-aims-workflows
pip install .
The code depends on the development version of ASE package, so installing from PyPI is not supported yet.
If you encounter any problems with the code, please open an issue in our issue tracker.
We greatly appreciate any contributions in the form of a pull request.
This code will be released under the Apache License 2.0