test_energies.py 1.8 KB
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import torch
import torchani
import unittest
import os
import pickle


path = os.path.dirname(os.path.realpath(__file__))
N = 97


class TestEnergies(unittest.TestCase):

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    def setUp(self):
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        self.tolerance = 5e-5
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        builtins = torchani.neurochem.Builtins()
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        self.aev_computer = builtins.aev_computer
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        nnp = builtins.models[0]
        shift_energy = builtins.energy_shifter
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        self.model = torch.nn.Sequential(self.aev_computer, nnp, shift_energy)
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    def testIsomers(self):
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        for i in range(N):
            datafile = os.path.join(path, 'test_data/{}'.format(i))
            with open(datafile, 'rb') as f:
                coordinates, species, _, _, energies, _ = pickle.load(f)
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                _, energies_ = self.model((species, coordinates))
                max_diff = (energies - energies_).abs().max().item()
                self.assertLess(max_diff, self.tolerance)

    def testPadding(self):
        species_coordinates = []
        energies = []
        for i in range(N):
            datafile = os.path.join(path, 'test_data/{}'.format(i))
            with open(datafile, 'rb') as f:
                coordinates, species, _, _, e, _ = pickle.load(f)
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                species_coordinates.append((species, coordinates))
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                energies.append(e)
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        species, coordinates = torchani.utils.pad_coordinates(
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            species_coordinates)
        energies = torch.cat(energies)
        _, energies_ = self.model((species, coordinates))
        max_diff = (energies - energies_).abs().max().item()
        self.assertLess(max_diff, self.tolerance)
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class TestEnergiesASEComputer(TestEnergies):

    def setUp(self):
        super(TestEnergiesASEComputer, self).setUp()
        self.aev_computer.neighborlist = torchani.ase.NeighborList()


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if __name__ == '__main__':
    unittest.main()