https://github.com/metatensor/plumed-metatensor-tests

Regression tests for the plumed <=> metatensor interface
https://github.com/metatensor/plumed-metatensor-tests

Last synced: 7 months ago
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Regression tests for the plumed <=> metatensor interface

• Host: GitHub
• URL: https://github.com/metatensor/plumed-metatensor-tests
• Owner: metatensor
• Created: 2024-05-22T14:44:45.000Z (about 2 years ago)
• Default Branch: main
• Last Pushed: 2024-07-02T12:14:02.000Z (almost 2 years ago)
• Last Synced: 2024-07-15T15:49:54.001Z (almost 2 years ago)
• Language: Shell
• Size: 83 KB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

          
# 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