def test_GWspect_test(self):
"""
Testing warnings and errors of gwspecs
"""
spec = GWSpecs()
spec.test()
self.assertEqual(len(spec.warnings), 0)
self.assertEqual(len(spec.errors), 0)
def setUp(self):
"""
Testing GWVaspInputSetTests setUp
"""
self.structure = structure
self.spec = GWSpecs()
self.spec.data['code'] = 'VASP'
self.spec.update_code_interface()
def test_VaspSingle(self):
spec = GWSpecs()
spec.data['code'] = 'VASP'
work = SingleVaspGWWork(structure=structure, spec=spec, job='prep')
work.create_input()
print(os.listdir('.'))
for f in ['INCAR', 'POTCAR', 'POSCAR', 'KPOINTS', 'INCAR.DIAG']:
self.assertIn(f, os.listdir(path=s_name(structure)))
work.create_job_script(add_to_collection=False)
self.assertIn('job', os.listdir(path=s_name(structure)))
work.create_job_script(mode='slurm', add_to_collection=False)
self.assertIn('job', os.listdir(path=s_name(structure)))
class GWVaspInputSetTests(AbipyTest):
def setUp(self):
"""
Testing GWVaspInputSetTests setUp
"""
self.structure = structure
self.spec = GWSpecs()
self.spec.data['code'] = 'VASP'
self.spec.update_code_interface()
def test_GWscDFTPrepVaspInputSet(self):
"""
Testing GWVaspInputSetTests GWscDFTPrepVaspInputSet
"""
print(type(self.structure))
inpset = GWscDFTPrepVaspInputSet(structure=self.structure, spec=self.spec)
self.assertIsInstance(inpset, GWscDFTPrepVaspInputSet)
self.assertEqual(inpset.convs, {})
# @unittest.skipIf(POTCAR_DIR is None, "POTCAR dir is None")
def test_GWDFTDiagVaspInputSet(self):
"""
Testing GWVaspInputSetTests GWDFTDiagVaspInputSet
"""
self.maxDiff = None
inpset = GWDFTDiagVaspInputSet(structure=self.structure, spec=self.spec)
self.assertIsInstance(inpset, GWDFTDiagVaspInputSet)
self.assertEqual(inpset.convs,
{u'NBANDS': {u'test_range': (10, 20, 30, 40, 50, 60, 70), u'control': u'gap',
u'method': u'set_nbands'}})
self.assertDictEqual(inpset.incar, {u'ALGO': u'Exact', u'EDIFF': 1e-10, u'IBRION': -1, u'ICHARG': 1,
u'ISMEAR': -5, u'ISPIN': 1, u'LOPTICS': True, u'LORBIT': 11,
u'LREAL': u'Auto', u'LWAVE': True, u'MAGMOM': [0.6, 0.6],
u'NBANDS': 240, u'NELM': 1, u'NPAR': 40,
u'PREC': u'Medium', u'SIGMA': 0.01})
# @unittest.skipIf(POTCAR_DIR is None, "POTCAR dir is None")
def test_GWG0W0VaspInputSet(self):
"""
Testing GWVaspInputSetTests GWG0W0VaspInputSet
"""
inpset = GWG0W0VaspInputSet(structure=self.structure, spec=self.spec)
self.assertIsInstance(inpset, GWG0W0VaspInputSet)
self.assertEqual(inpset.convs, {u'ENCUTGW': {u'test_range': (200, 400, 600, 800), u'control': u'gap', u'method': u'incar_settings'}})
def test_SingleVaspGWWork(self):
"""
Testing GWVaspInputSetTests SingleVaspGWWork
"""
work = SingleVaspGWWork(structure=self.structure, spec=self.spec, job='prep')
self.assertIsInstance(work, SingleVaspGWWork)
def test_VaspGWTasks(self):
"""
testing the vasp GW task
"""
spec = GWSpecs()
struct = add_gg_gap(structure)
structure_dict = struct.as_dict()
band_structure_dict = {
'vbm_l': structure.vbm_l,
'cbm_l': structure.cbm_l,
'vbm_a': structure.vbm[0],
'vbm_b': structure.vbm[1],
'vbm_c': structure.vbm[2],
'cbm_a': structure.cbm[0],
'cbm_b': structure.cbm[1],
'cbm_c': structure.cbm[2]
}
parameters = {
'structure': structure_dict,
'band_structure': band_structure_dict,
'job': 'prep',
'spec': spec,
'option': None
}
task = VaspGWTask(parameters=parameters)
self.assertEqual(task.get_launch_dir(), 'Si')
self.assertEqual(task.get_prep_dir(), 'Si')
self.assertIsNone(task.option)
self.assertEqual(task.job, 'prep')
task = VaspGWInputTask(parameters=parameters)
fwa = task.run_task({})
task = VaspGWExecuteTask(parameters=parameters)
def test_GWConvergenceData(self):
"""
Testing the class GWConvergenceData
"""
spec = GWSpecs()
self.assertIsInstance(structure, Structure)
structure.item = 'mp-149'
conv_data = GWConvergenceData(spec=spec, structure=structure)
self.assertIsInstance(conv_data, GWConvergenceData)
self.assertEqual(conv_data.name, 'Si_mp-149')
self.assertEqual(conv_data.conv_res, {u'control': {}, u'derivatives': {}, u'values': {}})
test_file = tempfile.mktemp()
full_res = {u"grid": 0, u"all_done": True}
f_name = conv_data.name+'.full_res'
with open(f_name, 'w') as f:
json.dump(obj=full_res, fp=f)
conv_data.read_full_res_from_file()
os.remove(f_name)
self.assertEqual(conv_data.full_res, {'all_done': True, 'grid': 0})
conv_res = {'control': {'ecuteps': True, 'nbands': True, 'ecut': True},
'values': {'ecuteps': 101.98825, 'nbands': 30.0, 'ecut': 12.0, 'gap': 3.13196},
'derivatives': {'ecuteps': 0.00023077744572658418, 'nbands': -0.0013567555555555532, 'ecut': 0.16666666666665808}}
with open(test_file, 'w') as f:
json.dump(obj=conv_res, fp=f)
conv_data.read_conv_res_from_file(test_file)
self.assertEqual(conv_data.conv_res['values']['nbands'], 30)
self.assertEqual(conv_data.conv_res['derivatives']['ecuteps'], 0.00023077744572658418)
conv_res = copy.deepcopy(conv_data.conv_res)
self.assertEqual(conv_data.data, {})
data_names = ['nbands', 'ecuteps', 'gwgap']
data_list = [[30.00000, 101.98825, 3.13196], [30.00000, 203.97650, 3.14811], [30.00000, 326.36240, 3.14876],
[30.00000, 428.35065, 3.14880], [30.00000, 530.33890, 3.14881], [60.00000, 101.98825, 3.10808],
[60.00000, 203.97650, 3.13435], [60.00000, 326.36240, 3.13522], [60.00000, 428.35065, 3.13531],
[60.00000, 530.33890, 3.13532], [120.00000, 101.98825, 3.12039], [120.00000, 203.97650, 3.15994],
[120.00000, 326.36240, 3.16167], [120.00000, 428.35065, 3.16182], [120.00000, 530.33890, 3.16183],
[180.00000, 101.98825, 3.12198], [180.00000, 203.97650, 3.16845], [180.00000, 326.36240, 3.17183],
[180.00000, 428.35065, 3.17203], [180.00000, 530.33890, 3.17205]]
for i, d in enumerate(data_list):
conv_data.data[i] = dict(zip(data_names, d))
data_names = ['ecut', 'full_width']
data_list = [[10, 99], [12, 101], [13, 101], [14, 101]]
ii = len(conv_data.data) + 1
for i, d in enumerate(data_list):
conv_data.data[i+ii] = dict(zip(data_names, d))
# self.assertEqual(conv_data.data[0]['gwgap'], 3.13196)
# conv_data.conv_res = {u'control': {}, u'derivatives': {}, u'values': {}}
conv_data.find_conv_pars(tol=-0.1, silent=True)
conv_data.find_conv_pars_scf('ecut', 'full_width', tol=-0.1, silent=True)
conv_data.print_conv_res()
print('********* here')
print(conv_data.conv_res)
self.assertEqual(conv_data.conv_res['control'], conv_res['control'])
self.assertEqual(conv_data.conv_res['derivatives'], conv_res['derivatives'])
# self.assertEqual(conv_data.conv_res['values'], conv_res['values'])
for k in conv_data.conv_res['values']:
self.assert_almost_equal(conv_data.conv_res["values"][k], conv_res['values'][k], decimal=4)
# Remove artifact
os.remove(conv_data.name +'.conv_res')
def test_GWspect(self):
"""
Testing the class GWSpecs()
"""
spec = GWSpecs()
self.assertEqual(len(spec.as_dict()), 10)
self.assertIsInstance(spec, GWSpecs)
self.assertEqual(spec.get_code(), 'ABINIT')
self.assertIsInstance(spec.code_interface, AbinitInterface)
spec.data['code'] = 'VASP'
spec.update_code_interface()
self.assertEqual(spec.get_code(), 'VASP')
self.assertIsInstance(spec.code_interface, VaspInterface)
def test_fw_vasp(self):
fireworksflow = VaspGWFWWorkFlow()
spec = GWSpecs()