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Bump dependencies to the newest compatible versions - #55
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niklashoelter wants to merge 1 commit into
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fairchem-core 2.25.0, orb-models 0.6.2, nvmolkit 0.7.0 (rdkit 2026.3.6), ase 3.29.0, scipy 1.18.1, hf_xet 1.8.0, dev/build/CI tools, and transitive dependencies via uv lock --upgrade. pytest 9.2 rejects nested data in approx, so the embedding tests compare coordinates as arrays.
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Raises every dependency to the newest version that works with the rest of the stack. Not for merging yet: 0.9.0 pins the versions tested in Cheetah, and this stays open for a later release.
Bumped
Transitive dependencies moved with
uv lock --upgrade, for example e3nn 0.6.0, huggingface-hub 1.33.0 and numpy 2.4.6.Still blocked
torch~=2.13.0.nvalchemi-toolkit-ops<0.4, but torch-sim 0.6.2 requires 0.4 or newer.rich>=14.3.3, but orb-models'cached-pathcaps rich below 14.Test change
pytest 9.2 rejects
pytest.approx()on nested data. Five embedding tests compared lists of coordinate tuples that way; they now compare numpy arrays.Testing
HF_TOKEN: 829 passed, 5 failed before the test change; all 79tests/test_embed.pytests pass after it.mkdocs build --strictpasses.