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Unverified Commit 13cacd04 authored by Ignacio Pickering's avatar Ignacio Pickering Committed by GitHub
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Make input more clear in example (#479)

parent af600d19
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examples/load_from_neurochem.py
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...@@ -68,8 +68,8 @@ coordinates = torch.tensor([[[0.03192167, 0.00638559, 0.01301679], ...@@ -68,8 +68,8 @@ coordinates = torch.tensor([[[0.03192167, 0.00638559, 0.01301679],
[0.45554739, 0.54289633, 0.81170881], [0.45554739, 0.54289633, 0.81170881],
[0.66091919, -0.16799635, -0.91037834]]], [0.66091919, -0.16799635, -0.91037834]]],
requires_grad=True) requires_grad=True)
species = consts.species_to_tensor('CHHHH').unsqueeze(0) species = consts.species_to_tensor(['C', 'H', 'H', 'H', 'H']).unsqueeze(0)
methane = ase.Atoms('CHHHH', positions=coordinates.squeeze().detach().numpy()) methane = ase.Atoms(['C', 'H', 'H', 'H', 'H'], positions=coordinates.squeeze().detach().numpy())
############################################################################### ###############################################################################
# Now let's compute energies using the ensemble directly: # Now let's compute energies using the ensemble directly:
......
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