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TheochemUI/potlibR

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About

This is a companion repository to the potlib project, containing R bindings.

Development

Setup and Build

micromamba create -f environment.yml
micromamba activate potlibR_dev
RScript -e 'devtools::install(".")'

Local Linting

A pre-commit job is setup on CI to enforce consistent styles, so it is best to set it up locally as well (using pipx for isolation):

# Run before commiting
pipx run pre-commit run --all-files
# Or install the git hook to enforce this
pipx run pre-commit install

License

MIT.