AiiDA plugin for DDEC code
Project description
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
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