def test_to_from_dict(self): v = VaspJob("hello") v2 = VaspJob.from_dict(v.as_dict()) self.assertEqual(type(v2), type(v)) self.assertEqual(v2.vasp_cmd, "hello")
double_relaxations = VaspJob.double_relaxation_run(vasp_cmd=vasp_jobs, auto_npar=False) scratch_dir = "/global/cscratch1/sd/{}/temp_project".format(os.environ["USER"]) fw1 = Firework([ MPRelaxationVASPInputTask(structure=s.as_dict()), RunCustodianTask(jobs=[j.as_dict() for j in double_relaxations], custodian_params={"scratch_dir": scratch_dir}), TransferResultsTask(material_id=material_id, job_type="relax") ], name="{} MP Relax".format(material_id)) fw2 = Firework([ MPStaticVASPInputTask(material_id=material_id), RunCustodianTask(jobs=[vasp_jobs.as_dict()], custodian_params={"scratch_dir": scratch_dir}), TransferResultsTask(material_id=material_id, job_type="static") ], name="{} MP Static".format(material_id)) fw3 = Firework([ MPNonSCFVASPInputTask(material_id=material_id, mode="line"), RunCustodianTask(jobs=[vasp_jobs.as_dict()], custodian_params={"scratch_dir": scratch_dir}), TransferResultsTask(material_id=material_id, job_type="band") ], name="{} MP Band".format(material_id)) fw4 = Firework([ MPNonSCFVASPInputTask(material_id=material_id, mode="uniform"),