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AiiDA plugin for DDEC code

Project description

Build Status Coverage Status PyPI version

Plugin AiiDA Python
2.0.0 Compatibility for v2.0 PyPI pyversions
1.1.0 Compatibility for v1.1 PyPI pyversions

aiida-ddec plugin

A DDEC plugin for AiiDA.


pip install aiida-ddec


Examples in the examples folder:

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

Run tests

git clone
cd aiida-ddec
pip install -e .['pre-commit','testing']

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:

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




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