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_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_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")
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")
