Skip to main content

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


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

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

Uploaded Source

File details

Details for the file aiida-ddec-1.1.0.tar.gz.

File metadata

  • Download URL: aiida-ddec-1.1.0.tar.gz
  • Upload date:
  • Size: 12.5 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.4.1 importlib_metadata/4.0.1 pkginfo/1.7.0 requests/2.25.1 requests-toolbelt/0.9.1 tqdm/4.60.0 CPython/3.9.5

File hashes

Hashes for aiida-ddec-1.1.0.tar.gz
Algorithm Hash digest
SHA256 3fd63c0f2830d2482f2261c546fa6ff486885374664960e965a21803ccca502f
MD5 f6b7902e1d39d57272dad6d76b496982
BLAKE2b-256 309ce832efff8c48b0650916c0510c3819dd28baf0f45dd8e28c0c8c52af04e3

See more details on using hashes here.

Provenance

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page