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Use args when calling self.aev_computer. [ref aiqm/torchani#649]
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lohedges committed Jul 8, 2024
1 parent d15cb91 commit cf928a5
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions src/pytorch/OptimizedTorchANI.py
Original file line number Diff line number Diff line change
Expand Up @@ -49,8 +49,8 @@ def forward(self, species_coordinates: Tuple[Tensor, Tensor],
pbc: Optional[Tensor] = None) -> SpeciesEnergies:

species_coordinates = self.species_converter(species_coordinates)
species_aevs = self.aev_computer(species_coordinates, cell=cell, pbc=pbc)
species_aevs = self.aev_computer(species_coordinates, cell, pbc)
species_energies = self.neural_networks(species_aevs)
species_energies = self.energy_shifter(species_energies)

return species_energies
return species_energies

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