Feat/scale atoms when changing cell #344
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thomasloux
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abhijeetgangan,
curtischong and
orionarcher
curtischong
reviewed
Nov 19, 2025
| def test_state_set_cell(ti_sim_state: SimState) -> None: | ||
| """Test the set_cell method of SimState.""" | ||
| new_cell = ( | ||
| torch.diag_embed( |
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maybe assign the torch.diag_embed to M so it's similar to the way we define the M matrix in the testcase below.
curtischong
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Nov 19, 2025
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math looks good. I would've preferred an einsum instead but it's good.
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Ready to merge @thomasloux? |
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Summary
Inspired by ASE Atoms.set_cell, add set_cell method to change the cell and the atoms positions at the same time. Reproduce the same code in Torch.
Could also be used to apply constraint latter, for example an equivalent of FixSymmetry.
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