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_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)
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)
