def get_conv_res_test(spec_data, structure):
"""
return test sets for the tests in test relative to the convergence results
"""
tests_conv = {}
tests_prep_conv = {}
tests_prep = GWscDFTPrepVaspInputSet(structure, spec_data).tests
tests_prep.update(GWDFTDiagVaspInputSet(structure, spec_data).tests)
tests = GWG0W0VaspInputSet(structure, spec_data).tests
conv_res = is_converged(spec_data, structure, return_values=True)
for test in conv_res.keys():
if test in tests_prep.keys():
rel = tests_prep[test]['test_range'][1] - tests_prep[test][
'test_range'][0]
value = conv_res[test]
tests_prep_conv.update({test: tests_prep[test]})
tests_prep_conv[test].update(
{'test_range': (value, value + rel)})
elif test in tests.keys():
rel = tests[test]['test_range'][1] - tests[test]['test_range'][
0]
value = conv_res[test]
tests_conv.update({test: tests[test]})
tests_conv[test].update({'test_range': (value, value + rel)})
return {'tests': tests_conv, 'tests_prep': tests_prep_conv}
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 get_npar(spec_data, structure):
return GWG0W0VaspInputSet(structure, spec_data).get_npar(structure)
def execute_flow(self, structure, spec_data):
"""
execute spec prepare input/jobfiles or submit to fw for a given structure
for vasp the different jobs are created into a flow
todo this should actually create and execute a VaspGWWorkFlow(GWWorkflow)
"""
# general part for the base class
grid = 0
all_done = False
converged = is_converged(False, structure)
try:
grid = read_grid_from_file(s_name(structure) + ".full_res")['grid']
all_done = read_grid_from_file(s_name(structure) +
".full_res")['all_done']
except (IOError, OSError):
pass
if all_done:
print('| all is done for this material')
return
# specific part
if spec_data['mode'] == 'fw':
fw_work_flow = VaspGWFWWorkFlow()
else:
fw_work_flow = []
if spec_data['test'] or spec_data['converge']:
if spec_data['test']:
tests_prep = GWscDFTPrepVaspInputSet(structure,
spec_data).tests
tests_prep.update(
GWDFTDiagVaspInputSet(structure, spec_data).tests)
elif spec_data['converge'] and converged:
tests_prep = self.get_conv_res_test(spec_data,
structure)['tests_prep']
else:
tests_prep = GWscDFTPrepVaspInputSet(structure,
spec_data).convs
tests_prep.update(
GWDFTDiagVaspInputSet(structure, spec_data).convs)
if grid > 0:
tests_prep = expand(tests=tests_prep, level=grid)
print(tests_prep)
for test_prep in tests_prep:
print('setting up test for: ' + test_prep)
for value_prep in tests_prep[test_prep]['test_range']:
print("**" + str(value_prep) + "**")
option = {'test_prep': test_prep, 'value_prep': value_prep}
self.create_job(spec_data, structure, 'prep', fw_work_flow,
converged, option)
for job in spec_data['jobs'][1:]:
if job == 'G0W0':
if spec_data['test']:
tests = GWG0W0VaspInputSet(
structure, spec_data).tests
elif spec_data['converge'] and converged:
tests = self.get_conv_res_test(
spec_data, structure)['tests']
else:
tests = GWG0W0VaspInputSet(
structure, spec_data).convs
if grid > 0:
tests = expand(tests=tests, level=grid)
print(tests)
if job in ['GW0', 'scGW0']:
input_set = GWG0W0VaspInputSet(
structure, spec_data)
input_set.gw0_on()
if spec_data['test']:
tests = input_set.tests
else:
tests = input_set.tests
for test in tests:
print(' setting up test for: ' + test)
for value in tests[test]['test_range']:
print(" **" + str(value) + "**")
option.update({'test': test, 'value': value})
self.create_job(spec_data, structure, job,
fw_work_flow, converged,
option)