aiida-ddec plugin

A DDEC plugin for AiiDA.

Installation

pip install git+ https://github.com/yakutovicha/aiida-ddec

(development mode with code checking)

pip install -e .['pre-commit','testing']
pre-commit install

Usage

Examples in the examples folder:

• cp2k_ddec.py: workchain that run an ENERGY calculation in cp2k printing the electron density cube file, and compute the DDEC charges from that

• cp2kmultistage_ddec.py: combines the CP2K Multistage workflow (e.g., to relax the structure) and the previous workchain, to get the DDEC charges of the relaxed structure

License

MIT

Contact

aliaksandr.yakutovich@epfl.ch