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")
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"),
