"...text-generation-inference.git" did not exist on "19c41824cb11ba1a3b60a2a65274d8c074383de3"
Unverified Commit 5bb66915 authored by Gao, Xiang's avatar Gao, Xiang Committed by GitHub
Browse files

fix sort_by_species (#57)

parent e5439f3d
......@@ -11,19 +11,29 @@ N = 97
class TestAEV(unittest.TestCase):
def setUp(self):
aev_computer = torchani.SortedAEV()
self.radial_length = aev_computer.radial_length
self.aev_computer = torchani.SortedAEV()
self.radial_length = self.aev_computer.radial_length
self.prepare = torchani.PrepareInput(self.aev_computer.species)
self.aev = torch.nn.Sequential(
torchani.PrepareInput(aev_computer.species),
aev_computer
self.prepare,
self.aev_computer
)
self.tolerance = 1e-5
def _test_molecule(self, coordinates, species, expected_radial,
expected_angular):
species, aev = self.aev((species, coordinates))
# compute aev using aev computer, sorted
_, aev = self.aev((species, coordinates))
radial = aev[..., :self.radial_length]
angular = aev[..., self.radial_length:]
# manually sort expected values
species = self.prepare.species_to_tensor(species,
self.aev_computer.EtaR.device)
_, reverse = torch.sort(species)
expected_radial = expected_radial.index_select(1, reverse)
expected_angular = expected_angular.index_select(1, reverse)
radial_diff = expected_radial - radial
radial_max_error = torch.max(torch.abs(radial_diff)).item()
angular_diff = expected_angular - angular
......
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