Bens bugfix #19
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Bens bugfix #19
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…ckpoint.pt, as models and checkpoints save now as .pt
Fix Missing parenthesis in EwaldRealSpaceScreening(AlphaScreening) and WolfScreening(AlphaScreening) in super/base class (AlphaScreening) initialization.
Four additions: Imported Calculator from ase.calculators.calculator (base Calculator class for ASE). Made HippynnCalculator inherit Calculator. Strangely, although HippynnCalculator already inherits interface.Calculator, this appears to be the incorrect class, and when running a LinearCombinationCalculator for example, it will say it must inherit Calculator as defined in ase.calculators.calculator. In the __init__ function for HippynnCalculator, manually added the property "energy" to self.implemented_properties In the calculate function in HippynnCalculator, add key in self.results, "energy", and set it equal to self.results["potential_energy"] Added comments on each line added stating that each change is required for using ASE Mixing Calculators
Environment variable HIPPYNN_PROGRESS not handled correctly
Allow HIPNN to work with ASE Mixing Calculators
Fixed missing parenthesis.
Change model.pkl to model.pt, as models now save as .pt
Fix typo, modoel -> model, and change best_checkpoint.pkl to best_checkpoint.pt, as models and checkpoints save now as .pt
Bugfix: Ensuring that indexing tensors are of type torch.long.
Explicitly convert index tensors to int64 in ASE calculator.
LAMMPS ML-IAP Interface
* Add a library setting for transparent plots * Update styles of documentations * Multiple fixes 1. Ignore files from editable installation 2. code intellisense for tools.py * Minor update on TRANSPARENT_PLOT doc
Better handling of devices for restarting. - includes improved documentation files - new argument model_device when reloading checkpoints
added 2 commits
November 8, 2022 14:26
This enables operations with trajectory printing
Merged
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Various additions to ase interface to make compatible with recent ase changes.