Use args when calling self.aev_computer. [ref aiqm/torchani#649]

lohedges · Jul 8, 2024 · cf928a5 · cf928a5
1 parent d15cb91
commit cf928a5
Showing 1 changed file with 2 additions and 2 deletions.
diff --git 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
+        return species_energies