def wf_bandstructure_plus_boltztrap(structure, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
params = []
for x in range(4):
params.append({"vasp_cmd": vasp_cmd, "db_file": db_file})
params.append({"db_file": db_file})
wf = get_wf(structure, "bandstructure_boltztrap.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
params=params)
wf = add_common_powerups(wf, c)
if c.get("SMALLGAP_KPOINT_MULTIPLY", SMALLGAP_KPOINT_MULTIPLY):
wf = add_small_gap_multiply(wf, 0.5, 5, "static")
wf = add_small_gap_multiply(wf, 0.5, 5, "nscf")
if c.get("STABILITY_CHECK", STABILITY_CHECK):
wf = add_stability_check(wf, fw_name_constraint="structure optimization")
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf
def wf_static(structure, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
wf = get_wf(structure, "static_only.yaml",
vis=MPStaticSet(structure),
common_params={"vasp_cmd": vasp_cmd,
"db_file": db_file})
wf = add_common_powerups(wf, c)
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf
def wf_dielectric_constant(structure, c=None):
c = c or {}
vasp_cmd = c.get("VASP_CMD", VASP_CMD)
db_file = c.get("DB_FILE", DB_FILE)
wf = get_wf(structure, "dielectric_constant.yaml",
vis=MPRelaxSet(structure, force_gamma=True),
common_params={"vasp_cmd": vasp_cmd,
"db_file": db_file})
wf = add_common_powerups(wf, c)
if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
wf = add_wf_metadata(wf, structure)
return wf
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)
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_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)
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)
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_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_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)
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 setUpClass(cls):
struct_si = PymatgenTest.get_structure("Si")
vis = MPRelaxSet(struct_si, force_gamma=True)
cls.bs_wf = get_wf(struct_si,
"bandstructure.yaml",
vis=vis, common_params={"vasp_cmd": "test_VASP"})