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AiiDA plugin for DDEC code

Project description

Build Status Coverage Status PyPI version

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

aliaksandr.yakutovich@epfl.ch

Project details


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Source Distribution

aiida-ddec-1.1.0.tar.gz (12.5 kB view hashes)

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