def test_new(self): test_strain = Strain([[0., 0.01, 0.], [0.01, 0.0002, 0.], [0., 0., 0.]]) self.assertArrayAlmostEqual( test_strain, test_strain.get_deformation_matrix().green_lagrange_strain) self.assertRaises(ValueError, Strain, [[0.1, 0.1, 0], [0, 0, 0], [0, 0, 0]])
def test_new(self): test_strain = Strain([[0., 0.01, 0.], [0.01, 0.0002, 0.], [0., 0., 0.]]) self.assertArrayAlmostEqual( test_strain, test_strain.get_deformation_matrix().green_lagrange_strain) self.assertRaises(ValueError, Strain, [[0.1, 0.1, 0], [0, 0, 0], [0, 0, 0]])
class StrainTest(PymatgenTest): def setUp(self): self.norm_str = Strain.from_deformation([[1.02, 0, 0], [0, 1, 0], [0, 0, 1]]) self.ind_str = Strain.from_deformation([[1, 0.02, 0], [0, 1, 0], [0, 0, 1]]) self.non_ind_str = Strain.from_deformation([[1, 0.02, 0.02], [0, 1, 0], [0, 0, 1]]) with warnings.catch_warnings(record=True): warnings.simplefilter("always") self.no_dfm = Strain([[0., 0.01, 0.], [0.01, 0.0002, 0.], [0., 0., 0.]]) def test_new(self): test_strain = Strain([[0., 0.01, 0.], [0.01, 0.0002, 0.], [0., 0., 0.]]) self.assertArrayAlmostEqual( test_strain, test_strain.get_deformation_matrix().green_lagrange_strain) self.assertRaises(ValueError, Strain, [[0.1, 0.1, 0], [0, 0, 0], [0, 0, 0]]) def test_from_deformation(self): self.assertArrayAlmostEqual(self.norm_str, [[0.0202, 0, 0], [0, 0, 0], [0, 0, 0]]) self.assertArrayAlmostEqual( self.ind_str, [[0., 0.01, 0.], [0.01, 0.0002, 0.], [0., 0., 0.]]) self.assertArrayAlmostEqual( self.non_ind_str, [[0., 0.01, 0.01], [0.01, 0.0002, 0.0002], [0.01, 0.0002, 0.0002]]) def test_from_index_amount(self): # From voigt index test = Strain.from_index_amount(2, 0.01) should_be = np.zeros((3, 3)) should_be[2, 2] = 0.01 self.assertArrayAlmostEqual(test, should_be) # from full-tensor index test = Strain.from_index_amount((1, 2), 0.01) should_be = np.zeros((3, 3)) should_be[1, 2] = should_be[2, 1] = 0.01 self.assertArrayAlmostEqual(test, should_be) def test_properties(self): # deformation matrix self.assertArrayAlmostEqual(self.ind_str.get_deformation_matrix(), [[1, 0.02, 0], [0, 1, 0], [0, 0, 1]]) symm_dfm = Strain( self.no_dfm).get_deformation_matrix(shape="symmetric") self.assertArrayAlmostEqual( symm_dfm, [[0.99995, 0.0099995, 0], [0.0099995, 1.00015, 0], [0, 0, 1]]) self.assertArrayAlmostEqual(self.no_dfm.get_deformation_matrix(), [[1, 0.02, 0], [0, 1, 0], [0, 0, 1]]) # voigt self.assertArrayAlmostEqual(self.non_ind_str.voigt, [0, 0.0002, 0.0002, 0.0004, 0.02, 0.02]) def test_convert_strain_to_deformation(self): strain = Tensor(np.random.random((3, 3))).symmetrized while not (np.linalg.eigvals(strain) > 0).all(): strain = Tensor(np.random.random((3, 3))).symmetrized upper = convert_strain_to_deformation(strain, shape="upper") symm = convert_strain_to_deformation(strain, shape="symmetric") self.assertArrayAlmostEqual(np.triu(upper), upper) self.assertTrue(Tensor(symm).is_symmetric()) for defo in upper, symm: self.assertArrayAlmostEqual(defo.green_lagrange_strain, strain)
class StrainTest(PymatgenTest): def setUp(self): self.norm_str = Strain.from_deformation([[1.02, 0, 0], [0, 1, 0], [0, 0, 1]]) self.ind_str = Strain.from_deformation([[1, 0.02, 0], [0, 1, 0], [0, 0, 1]]) self.non_ind_str = Strain.from_deformation([[1, 0.02, 0.02], [0, 1, 0], [0, 0, 1]]) with warnings.catch_warnings(record=True): warnings.simplefilter("always") self.no_dfm = Strain([[0., 0.01, 0.], [0.01, 0.0002, 0.], [0., 0., 0.]]) def test_new(self): test_strain = Strain([[0., 0.01, 0.], [0.01, 0.0002, 0.], [0., 0., 0.]]) self.assertArrayAlmostEqual( test_strain, test_strain.get_deformation_matrix().green_lagrange_strain) self.assertRaises(ValueError, Strain, [[0.1, 0.1, 0], [0, 0, 0], [0, 0, 0]]) def test_from_deformation(self): self.assertArrayAlmostEqual(self.norm_str, [[0.0202, 0, 0], [0, 0, 0], [0, 0, 0]]) self.assertArrayAlmostEqual(self.ind_str, [[0., 0.01, 0.], [0.01, 0.0002, 0.], [0., 0., 0.]]) self.assertArrayAlmostEqual(self.non_ind_str, [[0., 0.01, 0.01], [0.01, 0.0002, 0.0002], [0.01, 0.0002, 0.0002]]) def test_from_index_amount(self): # From voigt index test = Strain.from_index_amount(2, 0.01) should_be = np.zeros((3, 3)) should_be[2, 2] = 0.01 self.assertArrayAlmostEqual(test, should_be) # from full-tensor index test = Strain.from_index_amount((1, 2), 0.01) should_be = np.zeros((3, 3)) should_be[1, 2] = should_be[2, 1] = 0.01 self.assertArrayAlmostEqual(test, should_be) def test_properties(self): # deformation matrix self.assertArrayAlmostEqual(self.ind_str.get_deformation_matrix(), [[1, 0.02, 0], [0, 1, 0], [0, 0, 1]]) symm_dfm = Strain(self.no_dfm).get_deformation_matrix(shape="symmetric") self.assertArrayAlmostEqual(symm_dfm, [[0.99995,0.0099995, 0], [0.0099995,1.00015, 0], [0, 0, 1]]) self.assertArrayAlmostEqual(self.no_dfm.get_deformation_matrix(), [[1, 0.02, 0], [0, 1, 0], [0, 0, 1]]) # voigt self.assertArrayAlmostEqual(self.non_ind_str.voigt, [0, 0.0002, 0.0002, 0.0004, 0.02, 0.02]) def test_convert_strain_to_deformation(self): strain = Tensor(np.random.random((3, 3))).symmetrized while not (np.linalg.eigvals(strain) > 0).all(): strain = Tensor(np.random.random((3, 3))).symmetrized upper = convert_strain_to_deformation(strain, shape="upper") symm = convert_strain_to_deformation(strain, shape="symmetric") self.assertArrayAlmostEqual(np.triu(upper), upper) self.assertTrue(Tensor(symm).is_symmetric()) for defo in upper, symm: self.assertArrayAlmostEqual(defo.green_lagrange_strain, strain)