README.md

VASP-FW

Bridging the gap between VASP and fireworks

This package bridges fireworks and ASE/VASP/MAZE-sim so that jobs can easily be submitted.

Requirements

This package only works with the Kulkarni group fork of fireworks found here. Install this package before continuing. Python 3.7 and Python 3.8 work well with this package. Python 3.9 has some issues on the MacOS operating system.

Installation

1. Activate your fireworks conda environment source activate fw37
2. Clone the repo, navigate into it, and install the package in developer/editible mode

git clone https://github.com/kul-group/vasp-fw.git
cd vasp-fw
pip install -e . 

Additional Guides

1. Fireworks Configuration
2. Running SLURM Jobs
3. VASP-FW Tutorial