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)
self.assertFalse(interface.hartree_parameters)
self.assertIsNone(interface.read_ps_dir())
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 __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.final_values = ()
if structure is not None:
self.name = s_name(structure)
else:
self.name = 'notknown'
self.type = {
'parm_scr': False,
'full': False,
'single': False,
'test': False
}
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')
w_path = os.path.join('HTGW', 'test_files', 'SiC_test_case', 'ref_res', 'SiC_SiC.cif', 'w0', 't0', 'outdata')
os.listdir(w_path)
print(interface.read_convergence_data(w_path))
self.assertEqual(len(interface.read_convergence_data(w_path)), 4)
self.assertTrue(interface.read_convergence_data(w_path)['full_width'] > 0.0)
self.assertIsNone(interface.workdir)
conv_res = {'values': {'nbands': 10, 'ecut': 10, 'ecuteps': 10}}
self.assertEqual(interface.conv_res_string(conv_res), "{'nscf_nbands': 10, 'ecut': 10, 'ecuteps': 10}")
self.assertEqual(interface.test_methods({'jobs': ['prep', 'G0W0']}), [])
self.assertEqual(interface.test_methods({'jobs': ['scGW']}), ['scGW is not supported'])
def update_code_interface(self):
self.code_interface = get_code_interface(self.get_code())