class PWOuputTest(PymatgenTest): def setUp(self): self.pwout = PWOutput(os.path.join(test_dir, "Si.pwscf.out")) def test_properties(self): self.assertAlmostEqual(self.pwout.final_energy, -93.45259708) def test_get_celldm(self): self.assertAlmostEqual(self.pwout.get_celldm(1), 10.323) for i in range(2, 7): self.assertAlmostEqual(self.pwout.get_celldm(i), 0)
def setUp(self): self.pwout = PWOutput(os.path.join(test_dir, "Si.pwscf.out"))
def setUp(self): self.pwout = PWOutput( os.path.join(PymatgenTest.TEST_FILES_DIR, "Si.pwscf.out"))