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About

This repository contains code for constructing distances between atomic configurations [fn:whyatomic]. The intended use-case is for generating covariance matrices, with an associated library. Typically this is used in conjunction with readCon, but primary downstream users would use the bindings.

Features

  • Generic distances (vector based)
    • Euclidean
    • Manhattan
    • Lp norm
  • Generic SimpleMatrix
  • Distance operations on general matrix constructs

Development

Developing locally

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.

[fn:whyatomic] Some of the distances are generic, and can be suitable for any N-dimensional system