About

This is a set of standard potentials in C++ or Fortran. The goal is to provide minimal, binding friendly interfaces for ease of usage from Python or even R. The core library is header-only, though adapt functions are provided for interfacing to Eigen and xtensor.

This was originally designed for interfacing easily to potentials implemented in eOn, but has grown to be more flexible.

Usage

Setting up and running tests:

pixi shell
meson setup bbdir -Dwith_tests=True --buildtype="debug"
mseon test -C bbdir

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, however note that some of the potentials are adapted from eOn which is under a BSD 3-Clause License.