From 293f33d0c826ecb2781313e8bb9ce5148d9705c3 Mon Sep 17 00:00:00 2001 From: Luthaf Date: Thu, 23 May 2024 13:11:20 +0200 Subject: [PATCH] Add readme --- README.md | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 README.md diff --git a/README.md b/README.md new file mode 100644 index 0000000..ca06737 --- /dev/null +++ b/README.md @@ -0,0 +1,19 @@ +# Regressions tests for the metatensor-plumed interface + +[![Tests](https://github.com/lab-cosmo/plumed-metatensor-tests/actions/workflows/tests.yml/badge.svg?branch=main)](https://github.com/lab-cosmo/plumed-metatensor-tests/actions/workflows/tests.yml) + +This repository contains regressions tests for the interface between [metatensor +atomistic models](https://docs.metatensor.org/latest/atomistic/index.html) and +[PLUMED](https://www.plumed.org/). This interface enables using machine learning +models as collective variables in PLUMED. + +The code itself lives in the [plumed repository], here you'll find tests that +check that this interface works as intended. These tests run automatically once +a week, to make sure the code keep working as intended. + +You can run the tests yourself to check that you managed to compile the code by +cloning this repository and running `make` with `plumed` in your `$PATH`. Some +of the tests also require a working Python installation including +[rascaline-torch](https://github.com/Luthaf/rascaline/). + +[plumed repository]: https://github.com/lab-cosmo/plumed2/tree/action-metatensor/src/metatensor