Fix unit and frechet cell FIRE optimizers not rescaling atom positions after each cell update #199
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by adding temp variable old_row_vector_cell to store the prev state of row_vector_cell and use it to scale atomic positions with torch.bmm(inv_old_cell_batch, current_new_row_vector_cell) after each cell update
…_diff now that we get better torch-sim ASE agreement
…nit Cell FIRE optimizers in test_optimizers_vs_ase.py - new fixtures for initial SimState of rhombohedral OsN2 and distorted FCC Al - new tests comparing torch-sim's Frechet Cell FIRE and Unit Cell FIRE optimizers with ASE's implementations
janosh
added
tests
tests/test_optimizers_vs_ase.py
Outdated
| "osn2_sim_state", | ||
| "frechet", | ||
| FrechetCellFilter, | ||
| 50, |
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Should we track different nsteps? i.e compare for 20, 50, 100 etc and see if they give same structure and properties.
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good call, see b2d4f15 which makes tests in test_optimizers_vs_ase.py more stringent by comparing ASE and torch-sim EFS + cell at multiple checkpoints in each relaxation
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That's looks good!
… by comparing ASE and torch-sim EFS + cell at multiple checkpoints during each relaxation - _run_and_compare_optimizers now accepts a list of checkpoints instead of a single n_steps parameter
CompRhys
reviewed
May 16, 2025
even though passing locally
CompRhys
reviewed
May 16, 2025
distorted_fcc_al_conventional_sim_state fixtures to root conftest
abhijeetgangan
approved these changes
May 16, 2025
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Thanks a lot for your quick fix! 🙏 |
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closes #198
torch_sim/optimizers.pyhad a bug discovered by @t-reents in FIRE relaxation where atomic positions were not correctly updated when the cell changed. resolved by scaling atomic positions by the difference between new and previous cell after each cell updateOsN2and distortedFCC Alstructures intest_optimizers_vs_ase.py, covering both Frechet and Unit Cell FIRE optimizerstest_optimizers_vs_ase.pydue to improved agreement betweentorch-simandASEoptimizersin a future PR, it probably makes sense to change the handling of atom positions from absolute to fractional (unwrapped) coordinates which would mean the atom positions don't require manual scaling after cell changes