def test_init(self):
c2 = NthOrderElasticTensor(self.c2.tolist())
c3 = NthOrderElasticTensor(self.c3.tolist())
c4 = NthOrderElasticTensor(np.zeros([3] * 8))
for n, c in enumerate([c2, c3, c4]):
self.assertEqual(c.order, n + 2)
self.assertRaises(ValueError, NthOrderElasticTensor, np.zeros([3] * 5))
def setUp(self):
with open(os.path.join(test_dir, 'test_toec_data.json')) as f:
self.data_dict = json.load(f)
self.strains = [Strain(sm) for sm in self.data_dict['strains']]
self.pk_stresses = [Stress(d) for d in self.data_dict['pk_stresses']]
self.c2 = NthOrderElasticTensor.from_voigt(self.data_dict["C2_raw"])
self.c3 = NthOrderElasticTensor.from_voigt(self.data_dict["C3_raw"])
def setUp(self):
with open(os.path.join(PymatgenTest.TEST_FILES_DIR, "test_toec_data.json")) as f:
self.data_dict = json.load(f)
self.strains = [Strain(sm) for sm in self.data_dict["strains"]]
self.pk_stresses = [Stress(d) for d in self.data_dict["pk_stresses"]]
self.c2 = NthOrderElasticTensor.from_voigt(self.data_dict["C2_raw"])
self.c3 = NthOrderElasticTensor.from_voigt(self.data_dict["C3_raw"])
def setUp(self):
with open(os.path.join(test_dir, 'test_toec_data.json')) as f:
self.data_dict = json.load(f)
self.strains = [Strain(sm) for sm in self.data_dict['strains']]
self.pk_stresses = [Stress(d) for d in self.data_dict['pk_stresses']]
self.c2 = NthOrderElasticTensor.from_voigt(self.data_dict["C2_raw"])
self.c3 = NthOrderElasticTensor.from_voigt(self.data_dict["C3_raw"])
def test_from_diff_fit(self):
c3 = NthOrderElasticTensor.from_diff_fit(
self.strains,
self.pk_stresses,
eq_stress=self.data_dict["eq_stress"],
order=3,
)
self.assertArrayAlmostEqual(c3.voigt, self.data_dict["C3_raw"], decimal=2)
def test_from_diff_fit(self):
c3 = NthOrderElasticTensor.from_diff_fit(self.strains, self.pk_stresses,
eq_stress = self.data_dict["eq_stress"],
order=3)
self.assertArrayAlmostEqual(c3.voigt, self.data_dict["C3_raw"], decimal=2)