def test_single_Vasp_dbinsertion(self):
# add the workflow
structure = self.struct_si
# instructs to use db_file set by FWorker, see env_chk
my_wf = get_wf(structure,
"optimize_only.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={
"vasp_cmd": VASP_CMD,
"db_file": ">>db_file<<"
})
if not VASP_CMD:
my_wf = use_fake_vasp(my_wf, ref_dirs_si)
else:
my_wf = use_custodian(my_wf)
self.lp.add_wf(my_wf)
# run the workflow
# set the db_file variable
rapidfire(
self.lp,
fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
d = self._get_task_collection().find_one()
self._check_run(d, mode="structure optimization")
def test_use_scratch_dir(self):
my_wf = self._copy_wf(self.bs_wf)
my_wf = use_custodian(my_wf)
my_wf = use_scratch_dir(my_wf, ">>scratch_dir<<")
found = 0
for fw in my_wf.fws:
for t in fw.tasks:
if 'RunVaspCustodian' in str(t):
self.assertEqual(t["scratch_dir"], ">>scratch_dir<<")
found += 1
self.assertEqual(found, 4)
def test_bandstructure_Vasp(self):
# add the workflow
structure = self.struct_si
# instructs to use db_file set by FWorker, see env_chk
my_wf = get_wf(structure,
"bandstructure.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={
"vasp_cmd": VASP_CMD,
"db_file": ">>db_file<<"
})
if not VASP_CMD:
my_wf = use_fake_vasp(my_wf, ref_dirs_si)
else:
my_wf = use_custodian(my_wf)
my_wf = add_namefile(my_wf) # add a slug of fw-name to output files
self.lp.add_wf(my_wf)
# run the workflow
# set the db_file variable
rapidfire(
self.lp,
fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
# make sure the structure relaxation ran OK
d = self._get_task_collection().find_one(
{"task_label": "structure optimization"},
sort=[("_id", DESCENDING)])
self._check_run(d, mode="structure optimization")
# make sure the static run ran OK
d = self._get_task_collection().find_one({"task_label": "static"},
sort=[("_id", DESCENDING)])
self._check_run(d, mode="static")
# make sure the uniform run ran OK
d = self._get_task_collection().find_one(
{"task_label": "nscf uniform"}, sort=[("_id", DESCENDING)])
self._check_run(d, mode="nscf uniform")
# make sure the uniform run ran OK
d = self._get_task_collection().find_one({"task_label": "nscf line"},
sort=[("_id", DESCENDING)])
self._check_run(d, mode="nscf line")
def test_single_Vasp(self):
# add the workflow
structure = self.struct_si
my_wf = get_wf(structure,
"optimize_only.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={"vasp_cmd": VASP_CMD})
if not VASP_CMD:
my_wf = use_fake_vasp(my_wf, ref_dirs_si)
else:
my_wf = use_custodian(my_wf)
self.lp.add_wf(my_wf)
# run the workflow
rapidfire(self.lp)
fw = self.lp.get_fw_by_id(1)
with open(os.path.join(fw.launches[-1].launch_dir, "task.json")) as f:
d = json.load(f)
self._check_run(d, mode="structure optimization")
def test_trackers(self):
# add the workflow
structure = self.struct_si
my_wf = get_wf(structure,
"optimize_only.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={"vasp_cmd": VASP_CMD})
if not VASP_CMD:
my_wf = use_fake_vasp(my_wf, ref_dirs_si)
else:
my_wf = use_custodian(my_wf)
my_wf = add_trackers(my_wf)
self.lp.add_wf(my_wf)
# run the workflow
rapidfire(self.lp)
for x in self.lp.get_tracker_data(1):
for t in x["trackers"]:
self.assertGreater(len(t.content.split("\n")), 20)
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])
def test_bandgap_check_Vasp(self):
# add the workflow
structure = self.struct_si
# instructs to use db_file set by FWorker, see env_chk
my_wf = get_wf(structure,
"bandstructure.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={
"vasp_cmd": VASP_CMD,
"db_file": ">>db_file<<"
})
if not VASP_CMD:
my_wf = use_fake_vasp(my_wf, ref_dirs_si)
else:
my_wf = use_custodian(my_wf)
my_wf = add_namefile(my_wf) # add a slug of fw-name to output files
my_wf = add_bandgap_check(my_wf,
check_bandgap_params={"max_gap": 0.1},
fw_name_constraint="structure optimization")
self.lp.add_wf(my_wf)
# run the workflow
# set the db_file variable
rapidfire(
self.lp,
fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
# structure optimization should be completed
self.assertEqual(
self.lp.fireworks.find_one({"name": "Si-structure optimization"},
{"state": 1})["state"], "COMPLETED")
self.assertEqual(
self.lp.fireworks.find_one({"name": "Si-static"},
{"state": 1})["state"], "DEFUSED")