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stfc / janus-core

Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
9 stars 7 forks source link

Update for mace 0.3.6 #219

Closed ElliottKasoar closed 1 month ago

ElliottKasoar commented 1 month ago

I think the test failures may be from the new mace update to 0.3.6 - this action for a commit on main passed previously, but fails on re-run, and main tests fail for me locally now after updating my dependencies:

  • Updating lightning-utilities (0.11.3.post0 -> 0.11.5)
  • Updating monty (2024.5.24 -> 2024.7.12)
  • Updating cachetools (5.3.3 -> 5.4.0)
  • Updating pynvml (11.5.0 -> 11.5.3)
  • Updating mace-torch (0.3.5 -> 0.3.6)
  • Updating phonopy (2.26.3 -> 2.26.6)

Originally posted by @ElliottKasoar in #218 (comment)

ElliottKasoar commented 1 month ago

From initial testing, it seems that mace is returning an array of zeros instead of NaNs for H2O's stress, which is why tests/test_single_point.py::test_single_point_write_nan and tests/test_singlepoint_cli.py::test_properties fail now.

We can also remove the MACE_IMPORT_ERROR marks for the training CLI, as this is in a published release.

ElliottKasoar commented 1 month ago

Changes to stress seem to come from here (pull request)