Fix discrepancies between `FIRE` optimisations in `ASE` and `torch-sim` #203

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janosh merged 23 commits intoTorchSim:mainfrom

t-reents:fix/ase-torch-sim

Jun 3, 2025

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Fix discrepancies between `FIRE` optimisations in `ASE` and `torch-sim` #203

Fix discrepancies between `FIRE` optimisations in `ASE` and `torch-sim` #203
janosh merged 23 commits intoTorchSim:mainfrom
t-reents:fix/ase-torch-sim

Commits on May 22, 2025

fea: use batched vdot

Commits on May 23, 2025

clean: remove ai slop

clean: further attempts to clean but still not matching PR

fix: dr is vdt rather than fdt

typing: fix typing issue

wip: still not sure where the difference is now

Commits on May 27, 2025

update forces per comment

Commits on May 28, 2025

Fix ASE pos only implementation

Fix torch-sim ASE-FIRE (Frechet Cell)

linting

test: still differ significantly after step 1 for distorted structures

Commits on May 30, 2025

Merge remote-tracking branch 'origin/main' into fix/ase-torch-sim

Commits on Jun 2, 2025

Fix test comparing ASE and torch-sim optimization

Fix `optimizers` when using `UnitCellFilter`

Commits on Jun 3, 2025

fix test_optimize_fire

allow FireState.velocities = None since it's being set to None in multiple places

safer `batched_vdot`: check dimensionality of input tensors `y` and `batch_indices`

generate_force_convergence_fn raise informative error on needed but missing cell_forces

pascal case VALID_FIRE_CELL_STATES->AnyFireCellState and fix non-f-string error messages

fix FireState TypeError: non-default argument 'dt' follows default argument

allow None but don't set default for state.velocities

fix bad merge conflict resolution

tweaks

Fix discrepancies between `FIRE` optimisations in `ASE` and `torch-sim` #203janosh merged 23 commits intoTorchSim:mainTorchSim/torch-sim:mainfrom t-reents:fix/ase-torch-simt-reents/torch-sim:fix/ase-torch-simCopy head branch name to clipboard

Commits

Commits on May 22, 2025

Commits on May 23, 2025

Commits on May 27, 2025

Commits on May 28, 2025

Commits on May 30, 2025

Commits on Jun 2, 2025

Commits on Jun 3, 2025

Fix discrepancies between `FIRE` optimisations in `ASE` and `torch-sim` #203
janosh merged 23 commits intoTorchSim:mainfrom
t-reents:fix/ase-torch-sim