def test_custodian_powerups(self):
my_wf = copy_wf(self.bs_wf)
my_wf = remove_custodian(my_wf)
for fw in my_wf.fws:
task_idx = 1 if "structure optimization" in fw.name else 2
self.assertTrue("RunVaspDirect" in fw.tasks[task_idx]._fw_name)
self.assertEqual(fw.tasks[task_idx]["vasp_cmd"], "test_VASP")
my_wf_double_relax = remove_custodian(copy_wf(self.bs_wf))
my_wf_double_relax = use_custodian(
my_wf_double_relax,
fw_name_constraint="structure optimization",
custodian_params={"job_type": "double_relaxation_run"},
)
for fw in my_wf_double_relax.fws:
if "structure optimization" in fw.name:
self.assertTrue("RunVaspCustodian" in fw.tasks[1]._fw_name)
self.assertEqual(fw.tasks[1]["job_type"], "double_relaxation_run")
else:
self.assertTrue("RunVaspDirect" in fw.tasks[2]._fw_name)
self.assertFalse("job_type" in fw.tasks[2])
def test_custodian_powerups(self):
my_wf = self._copy_wf(self.bs_wf)
my_wf = remove_custodian(my_wf)
for fw in my_wf.fws:
task_idx = 1 if "structure optimization" in fw.name else 2
self.assertTrue(
"RunVaspDirect" in fw.to_dict()["spec"]["_tasks"][task_idx]["_fw_name"])
self.assertEqual(
fw.to_dict()["spec"]["_tasks"][task_idx]["vasp_cmd"], "test_VASP")
my_wf_double_relax = remove_custodian(self._copy_wf(self.bs_wf))
my_wf_double_relax = use_custodian(my_wf_double_relax,
fw_name_constraint="structure optimization",
custodian_params={"job_type": "double_relaxation_run"})
for fw in my_wf_double_relax.fws:
if "structure optimization" in fw.name:
self.assertTrue("RunVaspCustodian" in fw.to_dict()["spec"]["_tasks"][1]["_fw_name"])
self.assertEqual(fw.to_dict()["spec"]["_tasks"][1]["job_type"],
"double_relaxation_run")
else:
self.assertTrue("RunVaspDirect" in fw.to_dict()["spec"]["_tasks"][2]["_fw_name"])
self.assertFalse("job_type" in fw.to_dict()["spec"]["_tasks"][2])