Feat/noise up main merge#45
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sayeg84 merged 190 commits intofeat/noise_upfrom Mar 23, 2026
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Feat/general cleanup
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Migrating Paul Mifsud's cuda kernel and code adaptation for using it in SchNet over to the new repo
… test logic or due to numerical errors, have not run train loop yet, will incomporate some of the backwards logic in a cuda kernel later
…y, tested that training loop works
Add model compilation for simulation and update torch version
…ic code as non-compilable
Feat/small fixes
Fixed _search_for_model to also work with objects that do not have the __iter__ attribute.
…compatibility with torch.compile
* Make more strict check to enable loading of checkpoints * Added missing dependencies to the list * Fix typo * Black
#32) * If standard compilation fails, models are compiled using torch._dynamo.config.suppress_errors = True When standard compilation raise an error a compilation with automatich detection of graph cuts will be performed, reporting a colorful warning * updated compilation test * bugfix: compilation for simulation only allowed when more than one structure is provided torch.compile may behave incorrectly with scatter operations when only a single structure is provided. * Added possibility to force compilation also for 1 molecule in a batch * Added check for invalid valus in potential and forces
* Deprecate setup.py and reformat source * Correct circle ci configuration * Black scripts * fixed linters python version and black * fixed pytest path * fixed small installation bug * Change folder ordering * Update example testing path * Fix examples testing * separated tests and and correct pytest structure * Refactor tests * Black --------- Co-authored-by: jacopoventurin <venturinjacopo@gmail.com>
* test_stability * restricted bending using angle raw * test_stability * original torsions * cleaned * merged and cleaned * corrected dihedral * added documentation to restrictedBending * cleaned * blacked * scatter is now correctly imported from torch_geometric.utils
* Add saving of energy and force components * run black * Fix bug with tensor size * Fix tensor shape mismatch
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Describe your changes here:
Updating the noise branch with some results from main