diff --git a/src/pytorch/OptimizedTorchANI.py b/src/pytorch/OptimizedTorchANI.py index a531201..22a2807 100644 --- a/src/pytorch/OptimizedTorchANI.py +++ b/src/pytorch/OptimizedTorchANI.py @@ -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 \ No newline at end of file + return species_energies