Add MatterSim and fix ASE cell convention issues. #112
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…ix orb for non-cubic cells, add roundtrip io tests, test models on variety of structures,
CompRhys
changed the title
…id memory on autobatch test
CompRhys
commented
Apr 5, 2025
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| 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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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)
…olumn vector convention for cell in SimState
…ansposes needed to match ASE conventions baked into models.
…echet optimizers accordingly
CompRhys
commented
Apr 6, 2025
abhijeetgangan
requested changes
Apr 7, 2025
…ter test batched frechet.
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Reverts to use original SevenNet neighbor list based on covariate discussion with @AdeeshKolluru (c.f. mattersim neighbor list comment).