def test_qeinput_namelist_exists(self): input = QEInput(config=fixtures.textMain) # If non-standard card is requested, it will not add it! nl = input.namelist("SOME_NAMELIST") self.assertFalse(input.namelistExists("some_namelist")) nl = input.namelist("cell") self.assertTrue(input.namelistExists("cell"))
def test_qeinput_namelist(self): input = QEInput() nl = Namelist("control") nl.set("title", "'Ni'") input.addNamelist(nl) nl2 = input.namelist("phonon") self.assertEqual(input.toString(), fixtures.assertNewNamelist) input.removeNamelist("control") self.assertEqual(input.toString(), fixtures.assertNewNamelist2)
def test_qeinput_read(self): input = QEInput() input.readString(fixtures.textMain) # Load input from string self.assertEqual(input.config, fixtures.textMain) # config is set nl = input.namelist("control") c = input.card("atomic_positions") self.assertEqual(nl.get("calculation"), "'scf'") self.assertEqual(c.line(0), "Ni 0.00 0.00 0.00") input.readFile("matdyn.in") self.assertEqual(input.filename, "matdyn.in") # filename is set input.readFile("ni.scf.in") # Load input from file nl = input.namelist("control") c = input.card("atomic_positions") self.assertEqual(nl.get("calculation"), "'scf'") self.assertEqual(c.line(0), "Ni 0.00 0.00 0.00")