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()