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1. Frequently asked questions

Usage

• Error message: "MDAnalysis.app: CRITICAL no distances found between the spin pair!"

Try reducing the distance cut-off. All rotameres might clash within the chosen radius.

2. Maintainer notes

Releases

• update version in setup.py and doc/sphinx/conf.py (use semantic versioning https://semver.org)
• tag release
• push to GitHub
• push to PyPi: twine upload dist/*
• update docs (see below)

Docs

Docs are accessible at https://www.mdanalysis.org/RotamerConvolveMD

Docs are semi-manually distributed and have to be pushed by someone with write access: Execute the deployment script from the top of the repository:

cd RotamerConvolveMD
./maintainer/deploy_docs.sh

Conda packages

@kain88-de knows how to do it...