quacc 0.0.1

Enhance ASE for high-throughput DFT

QuAcc (🚧 Under Construction 🚧)

The Quantum Accelerator (QuAcc) supercharges your code to support high-throughput, database-driven density functional theory (DFT). Primarily, QuAcc seeks to enable a seamless interface between the Atomic Simulation Environment (ASE) and Jobflow for rapid workflow development and prototyping, no matter your favorite DFT package.

This package is heavily inspired by Atomate2, which I also recommend checking out.

Installation

1. Run the following command, ideally in a fresh Python environment: pip install quacc. For the most recent development version, instead run pip install git+https://github.com/arosen93/quacc.git.

2. Follow the instructions in ASE's documentation for how to set up the ASE calculator(s) you plan to use.

3. Define the following environment variables (e.g. in your ~/.bashrc) if you wish to use Jobflow and/or Fireworks, in addition to any that you have set in Step 2. Example .yaml files are provided here.

# Jobflow requirements
# (details: https://materialsproject.github.io/jobflow/jobflow.settings.html)
export JOBFLOW_CONFIG_FILE="/path/to/config/jobflow_config/jobflow.yaml"

# FireWorks requirements
# (details: https://materialsproject.github.io/fireworks)
export FW_CONFIG_FILE='/path/to/config/fw_config/FW_config.yaml'

License

QuAcc is released under a modified BSD license.