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Unverified Commit 00dd8cba authored by Farhad Ramezanghorbani's avatar Farhad Ramezanghorbani Committed by GitHub
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Add retain_graph (force and stress) case in ASE (#417) 

This PR resolves #415
Thanks @mhellstr for pointing it out
parent 79470486
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torchani/ase.py
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...@@ -72,7 +72,7 @@ class Calculator(ase.calculators.calculator.Calculator): ...@@ -72,7 +72,7 @@ class Calculator(ase.calculators.calculator.Calculator):
self.results['free_energy'] = energy.item() self.results['free_energy'] = energy.item()
if 'forces' in properties: if 'forces' in properties:
forces = -torch.autograd.grad(energy.squeeze(), coordinates)[0] forces = -torch.autograd.grad(energy.squeeze(), coordinates, retain_graph='stress' in properties)[0]
self.results['forces'] = forces.squeeze(0).to('cpu').numpy() self.results['forces'] = forces.squeeze(0).to('cpu').numpy()
if 'stress' in properties: if 'stress' in properties:
......
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