def test_VaspInterface(self): """ Testing the VASP code interface """ interface = get_code_interface('VASP') self.assertIsInstance(interface, VaspInterface) self.assertEqual(len(interface.conv_pars), 3) self.assertEqual(len(interface.supported_methods), 4)
def __init__(self, structure, spec): self.structure = structure self.spec = spec self.data = {} self.code_interface = get_code_interface(spec["code"]) self.conv_res = {"control": {}, "values": {}, "derivatives": {}} self.full_res = {"all_done": False, "grid": 0} self.name = s_name(structure) self.type = {"parm_scr": False, "full": False, "single": False, "test": False}
def __init__(self, structure, spec): self.structure = structure self.spec = spec self.data = {} self.code_interface = get_code_interface(spec['code']) self.conv_res = {'control': {}, 'values': {}, 'derivatives': {}} self.full_res = {'all_done': False, 'grid': 0} self.name = s_name(structure) self.type = {'parm_scr': False, 'full': False, 'single': False, 'test': False}
def __init__(self): self.data = {'code': 'ABINIT', 'source': 'mp-vasp', 'mode': 'ceci', 'test': False, 'converge': False, 'functional': 'PBE', 'prec': 'm', 'kp_grid_dens': 500, 'tol': 0.0001} self.warnings = [] self.errors = [] self.code_interface = get_code_interface(self.get_code())
def test_AbinitInterface(self): """ Testing the ABINIT code interface """ interface = get_code_interface('ABINIT') self.assertIsInstance(interface, AbinitInterface) self.assertEqual(len(interface.conv_pars), 3) self.assertEqual(len(interface.supported_methods), 2) self.assertFalse(interface.all_done) self.assertEqual(interface.grid, 0) self.assertTrue(interface.hartree_parameters) self.assertFalse(interface.converged) self.assertEqual(len(interface.other_vars), 1166) self.assertEqual(interface.gw_data_file, 'out_SIGRES.nc') self.assertIsNone(interface.workdir)
def test_AbinitInterface(self): """ Testing the ANINIT code interface """ interface = get_code_interface('ABINIT') self.assertIsInstance(interface, AbinitInterface) self.assertEqual(len(interface.conv_pars), 3) self.assertEqual(len(interface.supported_methods), 2) self.assertFalse(interface.all_done) self.assertEqual(interface.grid, 0) self.assertTrue(interface.hartree_parameters) self.assertFalse(interface.converged) self.assertEqual(len(interface.other_vars), 1166) self.assertEqual(interface.gw_data_file, 'out_SIGRES.nc') self.assertIsNone(interface.workdir)
def __init__(self): self.data = { 'code': 'ABINIT', 'source': 'mp-vasp', 'mode': 'ceci', 'test': False, 'converge': False, 'functional': 'PBE', 'prec': 'm', 'kp_grid_dens': 500, 'tol': 0.0001 } self.warnings = [] self.errors = [] self.code_interface = get_code_interface(self.get_code())
def test_AbinitInterface(self): interface = get_code_interface('ABINIT') self.assertIsInstance(interface, AbinitInterface) self.assertEqual(len(interface.conv_pars), 3) self.assertEqual(len(interface.supported_methods), 2)
def test_VaspInterface(self): interface = get_code_interface('VASP') spec = GWSpecs() self.assertIsInstance(interface, VaspInterface) self.assertEqual(len(interface.conv_pars), 3) self.assertEqual(len(interface.supported_methods), 4)
def update_code_interface(self): self.code_interface = get_code_interface(self.get_code())