LAMMPS-driven active learning

mir-group / flare

An open-source Python package for creating fast and accurate interatomic potentials.

https://mir-group.github.io/flare

MIT License

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LAMMPS-driven active learning #400

Closed anjohan closed 5 months ago

anjohan commented 5 months ago

This PR adds the LAMMPS-based active learning and related documentation.

Additionally, the CMake file, requirements and tests have been updated to reflect changes to LAMMPS, CMake and ASE to make sure that the CI tests pass.

I apparently also added support for hybrid/overlay.