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