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@WillEngler WillEngler commented Oct 28, 2025

Summary

We were seeing failures in CI like this:

/home/runner/work/_temp/cac890cb-6b9c-4ccf-b501-261afaef31a8.sh: line 3: huggingface-cli: command not found

It seems this is because Hugging Face changed the name of their CLI from huggingface-cli to hf. (details here) This PR updates our test setup to reflect this.

We were also seeing test failures in CI in test_neighbors.py that looked like this:

FAILED tests/test_neighbors.py::test_neighbor_list_implementations[vesin_nl-periodic_atoms_set-1] - ValueError: `periodic` must be a single boolean or a sequence of three booleans, got True of type <class 'numpy.ndarray'>

The proximate cause of this failure seems to be that vesin recently bumped to 0.4.0 (link). Their release notes mention that ...

The periodic argument to vesin_neighbors() in C and C++, NeighborList.compute() in all other languages can now be set separatly for each box dimension, allowing mixed periodic and non-periodic boundary conditions.

I cut this issue to properly handle this change, but in the meantime I enforced vesin < 0.4.0 in pyproject.toml.

Checklist

Before a pull request can be merged, the following items must be checked:

  • Doc strings have been added in the Google docstring format.
  • Run ruff on your code.
  • Tests have been added for any new functionality or bug fixes.

We highly recommended installing the prek hooks running in CI locally to speedup the development process. Simply run pip install prek && prek install to install the hooks which will check your code before each commit.

@WillEngler WillEngler changed the title Fix fairchem tests by using new Hugging Face CLI name Fix fairchem tests by using new Hugging Face CLI name and pin vesin version to fix neighbors test Oct 28, 2025
@WillEngler WillEngler changed the title Fix fairchem tests by using new Hugging Face CLI name and pin vesin version to fix neighbors test Fix fairchem and neighbors tests Oct 28, 2025
@abhijeetgangan abhijeetgangan merged commit 478efdb into TorchSim:main Oct 28, 2025
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2 participants