test_aev.py

import torch
import torchani
import unittest
import os
import pickle

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


class TestAEV(unittest.TestCase):

    def setUp(self):
        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(
            self.prepare,
            self.aev_computer
        )
        self.tolerance = 1e-5

    def _test_molecule(self, coordinates, species, expected_radial,
                       expected_angular):
        # 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
        angular_max_error = torch.max(torch.abs(angular_diff)).item()
        self.assertLess(radial_max_error, self.tolerance)
        self.assertLess(angular_max_error, self.tolerance)

    def testGDB(self):
        for i in range(N):
            datafile = os.path.join(path, 'test_data/{}'.format(i))
            with open(datafile, 'rb') as f:
                coordinates, species, radial, angular, _, _ = pickle.load(f)
                self._test_molecule(coordinates, species, radial, angular)


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