From cf928a51bffc88fda6583bbaa79595f2c240cfe3 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Mon, 8 Jul 2024 11:04:00 +0100 Subject: [PATCH 1/2] Use args when calling self.aev_computer. [ref aiqm/torchani#649] --- src/pytorch/OptimizedTorchANI.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/pytorch/OptimizedTorchANI.py b/src/pytorch/OptimizedTorchANI.py index a5312018..22a2807b 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 From 51dc808e4c8b5da24bb4baa9aeb2b0302ebaf811 Mon Sep 17 00:00:00 2001 From: Peter Eastman Date: Wed, 10 Jul 2024 07:40:15 -0700 Subject: [PATCH 2/2] Trivial change to try to get CI to run