def test_qeinput_card_exists(self): input = QEInput(config=fixtures.textMain) # If non-standard card is requested, it will not add it! card = input.card("SOME_CARD") self.assertFalse(input.cardExists("some_card")) card = input.card("occupations") self.assertTrue(input.cardExists("occupations"))
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")
def test_qeinput_card(self): input = QEInput() c = Card("atomic_species") c.setArg("temp") c.addLine("Ni 26.98 Ni.pbe-nd-rrkjus.UPF") input.addCard(c) c2 = input.card("atomic_positions") self.assertEqual(input.toString(), fixtures.assertNewCard) input.removeCard("atomic_species") self.assertEqual(input.toString(), fixtures.assertNewCard2)