def create_job(spec_data, structure, job, fw_work_flow, converged, option=None):
work = SingleVaspGWWork(structure, job, spec_data, option=option, converged=converged)
if 'input' in spec_data['mode'] or 'ceci' in spec_data['mode']:
work.create_input()
if 'ceci' in spec_data['mode']:
work.create_job_script()
if 'fw' in spec_data['mode']:
structure_dict = structure.to_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': job,
'spec': spec_data, 'option': option}
fw_work_flow.add_work(parameters)
def create_job(spec_data,
structure,
job,
fw_work_flow,
converged,
option=None):
work = SingleVaspGWWork(structure,
job,
spec_data,
option=option,
converged=converged)
if 'input' in spec_data['mode'] or 'ceci' in spec_data['mode']:
work.create_input()
if 'ceci' in spec_data['mode']:
work.create_job_script()
if 'fw' in spec_data['mode']:
structure_dict = structure.to_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': job,
'spec': spec_data,
'option': option
}
fw_work_flow.add_work(parameters)
def run_task(self, fw_spec):
task = SingleVaspGWWork(structure=self.structure, job=self.job, spec=self.spec, option=self.option)
task.create_input()
return FWAction()
