aiida-ddec 1.0.0

AiiDA plugin for DDEC code

aiida-ddec plugin

A DDEC plugin for AiiDA.

Installation

pip install aiida-ddec

Usage

Examples in the examples folder:

• test_cp2k_ddec_h2o.py: Run an ENERGY calculation, printing the electron density cube file, and compute the DDEC charges from that

Run tests

git clone https://github.com/lsmo-epfl/aiida-ddec
cd aiida-ddec
pip install -e .['pre-commit','testing']
pytest

If you are changing the inputs of existing tests or need to regenerate test data, place an .aiida-testing-config.yml file in your repository that points to the required simulation codes:

---
mock_code:
  # code-label: absolute path
  cp2k-7.1: /path/to/cp2k.sopt
  chargemol-09_26_2017: /path/to/Chargemol_09_02_2017_linux_serial

License

MIT

Contact

[e-mail]