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@CompRhys CompRhys commented Apr 5, 2025

  • adds MatterSim (not all torch implementation as the neighbor list and triplet methods differ in strange ways).
  • Reverts to use original SevenNet neighbor list based on covariate discussion with @AdeeshKolluru (c.f. mattersim neighbor list comment).
  • defaults the neighbor list used for unbatched mace to match batched mace, update examples accordingly.
  • parameterizes the contributed model tests adding structures with non-cubic cells. Fix column/row issues for some contributed models.
  • parameterizes the elastic tests.
  • Adds round trip tests for io models fixing column/row vector issues for converting into SimState.
  • Adds properties for column and row vector cells, makes minimal changes to unitcell/frechet methods implementations due to column/row vector issues.

…ix orb for non-cubic cells, add roundtrip io tests, test models on variety of structures,
@cla-bot cla-bot bot added the cla-signed Contributor license agreement signed label Apr 5, 2025
@CompRhys CompRhys changed the title Add MatterSim and fix ASE cell convention issue in orb. Add MatterSim and fix ASE cell convention issues. Apr 5, 2025

half_supercell = (
torch.max(state.volume) > 1000
torch.max(torch.det(state.cell)) > 1000
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this is because volume isn't defined for PBC=False

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@orionarcher orionarcher Apr 7, 2025

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This also won't be defined for PBC=False because state.cell will be None.

What about:

        half_supercell = (
            torch.max(state.volume) > 1000
            if state.pbc and self._half_supercell is None
            else self._half_supercell
        )

…atched model to vesin_nl, change examples not to show nl choice by default, attempt to remove default dtype call in MACE so it's tests don't impact other tests (2 failures left)
@CompRhys CompRhys linked an issue Apr 6, 2025 that may be closed by this pull request
@CompRhys CompRhys requested a review from abhijeetgangan April 6, 2025 14:26
@CompRhys CompRhys linked an issue Apr 6, 2025 that may be closed by this pull request
@orionarcher orionarcher merged commit d0faf74 into main Apr 8, 2025
77 checks passed
@orionarcher orionarcher deleted the mattersim branch April 8, 2025 13:47
@janosh janosh added the fix Bug fix label Apr 8, 2025
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Error on quick start demo

6 participants