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 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, 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())
def update_code_interface(self):
self.code_interface = get_code_interface(self.get_code())
