def test_5ala_3_hop(self): """ Regression test to make sure if only one basis set is specified we get the correct input file FMO with HOP """ filename = "temp.inp" otherfile = self.fixtures + "/5ala_3_hop.fixture" molecule = fileToMol("tests/5ala.xyz") fragmentation = Fragmentation(molecule) fragmentation.setFMOHOPFragmentation() fragmentation.setQMBasis('3-21G') fragmentation.beginFragmentation() fragmentation.doFragmentation() fragmentation.finishFragmentation() directories = {'share':'share'} gamessfmo = GamessFMO(fragmentation, directories) gamessfmo.setCentralFragmentID(1) gamessfmo.setBoundariesFromString("1.0") gamessfmo.setup() gamessfmo.writeFile(filename) generated = ReadStringListFromFile(filename) fixture = ReadStringListFromFile(otherfile) self.assertEqual(len(generated), len(fixture)) for i in range(len(fixture)): self.assertEqual(generated[i], fixture[i]) self.delete_file(filename)
def test_5ala_3_hop(self): """ Correct input for HOP with one basis """ filename = "temp.inp" otherfile = self.fixtures + "/5ala_3_hop.fixture" molecule = fileToMol("tests/5ala.xyz") fragmentation = Fragmentation(molecule, defaults=FragItDataFMO) fragmentation.setFMOHOPFragmentation() fragmentation.setQMBasis('3-21G') fragmentation.beginFragmentation() fragmentation.doFragmentation() fragmentation.finishFragmentation() directories = {'share': 'share'} gamessfmo = GamessFMO(fragmentation, directories) gamessfmo.setCentralFragmentID(1) gamessfmo.setBoundariesFromString("1.0") gamessfmo.setup() gamessfmo.writeFile(filename) generated = ReadStringListFromFile(filename) fixture = ReadStringListFromFile(otherfile) self.assertEqual(len(generated), len(fixture)) for i in range(len(fixture)): self.assertEqual(generated[i], fixture[i]) self.delete_file(filename)
def test_5ala_1_hop(self): filename = "temp.inp" otherfile = self.fixtures + "/5ala_1_hop.fixture" molecule = fileToMol("tests/5ala.xyz") fragmentation = Fragmentation(molecule) fragmentation.setFMOHOPFragmentation() fragmentation.beginFragmentation() fragmentation.doFragmentation() fragmentation.finishFragmentation() directories = {'share':'share'} gamessfmo = GamessFMO(fragmentation, directories) gamessfmo.setup() gamessfmo.writeFile(filename) generated = ReadStringListFromFile(filename) fixture = ReadStringListFromFile(otherfile) self.assertEqual(len(generated), len(fixture)) for i in range(len(fixture)): self.assertEqual(generated[i], fixture[i]) self.delete_file(filename)
def test_5ala_1_hop(self): filename = "temp.inp" otherfile = self.fixtures + "/5ala_1_hop.fixture" molecule = fileToMol("tests/5ala.xyz") fragmentation = Fragmentation(molecule, defaults=FragItDataFMO) fragmentation.setFMOHOPFragmentation() fragmentation.beginFragmentation() fragmentation.doFragmentation() fragmentation.finishFragmentation() directories = {'share': 'share'} gamessfmo = GamessFMO(fragmentation, directories) gamessfmo.setup() gamessfmo.writeFile(filename) generated = ReadStringListFromFile(filename) fixture = ReadStringListFromFile(otherfile) self.assertEqual(len(generated), len(fixture)) for i in range(len(fixture)): self.assertEqual(generated[i], fixture[i]) self.delete_file(filename)