def test_run(self):
create_fw = Firework([mock_objects.CreateOutputsTask(extensions=["WFK", "DEN"])], fw_id=1)
delete_fw = Firework([FinalCleanUpTask(["WFK", "1WF"])], parents=create_fw, fw_id=2,
spec={"_add_launchpad_and_fw_id": True})
wf = Workflow([create_fw, delete_fw])
self.lp.add_wf(wf)
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR, nlaunches=1)
# check that the files have been created
create_fw = self.lp.get_fw_by_id(1)
create_ldir = create_fw.launches[0].launch_dir
for d in ["tmpdata", "outdata", "indata"]:
assert os.path.isfile(os.path.join(create_ldir, d, "tmp_WFK"))
assert os.path.isfile(os.path.join(create_ldir, d, "tmp_DEN"))
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR, nlaunches=1)
wf = self.lp.get_wf_by_fw_id(1)
assert wf.state == "COMPLETED"
for d in ["tmpdata", "indata"]:
assert not os.path.isfile(os.path.join(create_ldir, d, "tmp_WFK"))
assert not os.path.isfile(os.path.join(create_ldir, d, "tmp_DEN"))
assert not os.path.isfile(os.path.join(create_ldir, "outdata", "tmp_WFK"))
assert os.path.isfile(os.path.join(create_ldir, "outdata", "tmp_DEN"))
def itest_scf_wf(self, lp, fworker, tmpdir, input_scf_si_low, use_autoparal):
"""
Tests a simple scf run with the ScfFWWorkflow
"""
wf = ScfFWWorkflow(input_scf_si_low, autoparal=use_autoparal)
wf.add_final_cleanup(["WFK"])
scf_fw_id = wf.scf_fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_fw_id = old_new[scf_fw_id]
rapidfire(lp, fworker, m_dir=str(tmpdir))
fw = lp.get_fw_by_id(scf_fw_id)
assert fw.state == "COMPLETED"
wf = lp.get_wf_by_fw_id(scf_fw_id)
assert wf.state == "COMPLETED"
# check the effect of the final cleanup
scf_task = load_abitask(get_fw_by_task_index(wf, "scf", index=1))
assert len(glob.glob(os.path.join(scf_task.outdir.path, "*_WFK"))) == 0
assert len(glob.glob(os.path.join(scf_task.outdir.path, "*_DEN"))) == 1
assert len(glob.glob(os.path.join(scf_task.tmpdir.path, "*"))) == 0
assert len(glob.glob(os.path.join(scf_task.indir.path, "*"))) == 0
if self.check_numerical_values:
with scf_task.open_gsr() as gsr:
assert gsr.energy == pytest.approx(-241.239839134, rel=0.05)
def test_rerun_fws2(self):
# Launch all fireworks
rapidfire(self.lp, self.fworker,m_dir=MODULE_DIR)
fw = self.lp.get_fw_by_id(self.zeus_fw_id)
launches = fw.launches
first_ldir = launches[0].launch_dir
ts = datetime.datetime.utcnow()
# Rerun Zeus
self.lp.rerun_fw(self.zeus_fw_id, rerun_duplicates=True)
rapidfire(self.lp, self.fworker,m_dir=MODULE_DIR)
fw = self.lp.get_fw_by_id(self.zeus_fw_id)
launches = fw.launches
fw_start_t = launches[0].time_start
second_ldir = launches[0].launch_dir
self.assertNotEqual(first_ldir,second_ldir)
self.assertTrue(fw_start_t > ts)
for fw_id in self.zeus_child_fw_ids:
fw = self.lp.get_fw_by_id(fw_id)
fw_start_t = fw.launches[0].time_start
self.assertTrue(fw_start_t > ts)
for fw_id in self.zeus_sib_fw_ids:
fw = self.lp.get_fw_by_id(fw_id)
fw_start_t = fw.launches[0].time_start
self.assertFalse(fw_start_t > ts)
def itest_not_converged(self, lp, fworker, tmpdir, input_scf_phonon_si_low):
"""
Tests the missed convergence and restart for the Strain task. Other restarts are checked in
the PhononWorkflow tests.
"""
# only strain perturbations included
dfpt_inputs = dfpt_from_gsinput(input_scf_phonon_si_low, do_ddk=False, do_dde=False,
do_strain=True, do_dte=False, skip_dte_permutations=True,
strain_tol={"tolvrs": 1.0e-7} )
dfpt_inputs.set_vars(nstep=3)
wf = DfptFWWorkflow(input_scf_phonon_si_low, ddk_inp=None, dde_inp=None, ph_inp=None,
strain_inp=dfpt_inputs.filter_by_tags(STRAIN), dte_inp=None,
nscf_inp=None, initialization_info=None, autoparal=False)
scf_id = wf.scf_fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_id = old_new[scf_id]
# run the scf
rapidfire(lp, fworker, m_dir=str(tmpdir), nlaunches=1)
# pause all the remaining workflow and reignite the task types one by one to check the restart
lp.pause_wf(scf_id)
# strain
check_restart_task_type(lp, fworker, tmpdir, scf_id, "strain_pert_0")
def test_copyfilesfromcalcloc(self):
fw1 = Firework([CopyVaspOutputs(calc_dir=self.plain_outdir),
PassCalcLocs(name="fw1")], name="fw1")
fw2 = Firework([CopyVaspOutputs(calc_dir=self.relax2_outdir),
PassCalcLocs(name="fw2")], name="fw2")
fw3 = Firework([CopyFilesFromCalcLoc(calc_loc="fw1",
filenames=["POSCAR"],
name_prepend="",
name_append="_0"),
CopyFilesFromCalcLoc(calc_loc="fw2",
filenames=["POSCAR"],
name_prepend="",
name_append="_1"),
PassCalcLocs(name="fw3")],
name="fw3", parents=[fw1, fw2])
fw4 = Firework([PassCalcLocs(name="fw4")], name="fw4", parents=fw3)
wf = Workflow([fw1, fw2, fw3, fw4])
self.lp.add_wf(wf)
rapidfire(self.lp)
fw4 = self.lp.get_fw_by_id(self.lp.get_fw_ids({"name": "fw4"})[0])
calc_locs = fw4.spec["calc_locs"]
self.assertTrue(os.path.exists(get_calc_loc("fw3", calc_locs)["path"] +
"/POSCAR_0"))
self.assertTrue(os.path.exists(get_calc_loc("fw3", calc_locs)["path"] +
"/POSCAR_1"))
def test_wf(self):
self.wf = self._simulate_vasprun(self.wf)
self.assertEqual(len(self.wf.fws), 8)
# check vasp parameters for ionic relaxation
defo_vis = [fw.spec["_tasks"][2]['vasp_input_set']
for fw in self.wf.fws if "deform" in fw.name]
assert all([vis['user_incar_settings']['NSW']==99 for vis in defo_vis])
assert all([vis['user_incar_settings']['IBRION']==2 for vis in defo_vis])
self.lp.add_wf(self.wf)
rapidfire(self.lp, fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
# check relaxation
d = self._get_task_collection().find_one({"task_label": "elastic structure optimization"})
self._check_run(d, mode="structure optimization")
# check two of the deformation calculations
d = self._get_task_collection().find_one({"task_label": "elastic deformation 0"})
self._check_run(d, mode="elastic deformation 0")
d = self._get_task_collection().find_one({"task_label": "elastic deformation 3"})
self._check_run(d, mode="elastic deformation 3")
# check the final results
d = self._get_task_collection(coll_name="elasticity").find_one()
self._check_run(d, mode="elastic analysis")
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)
# add an msonable object to additional fields
my_wf.fws[0].tasks[-1]['additional_fields'].update(
{"test_additional_field": self.struct_si})
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")
self._check_run(d, mode="additional field")
wf = self.lp.get_wf_by_fw_id(1)
self.assertTrue(all([s == 'COMPLETED' for s in wf.fw_states.values()]))
def test_wf(self):
self.wf = self._simulate_vasprun(self.wf)
# 2*relax + 3*polarization = 5
self.assertEqual(len(self.wf.fws), 5)
# check VASP parameters on polarization calculation for interpolated structures
interpolated_polarization_vis = [fw.tasks[7]['incar_update']['lcalcpol']
for fw in self.wf.fws if "polarization" in fw.name and "interpolation" in fw.name]
assert all(interpolated_polarization_vis)
self.lp.add_wf(self.wf)
rapidfire(self.lp, fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
# Check polar relaxation
d = self.get_task_collection().find_one({"task_label": "_polar_relaxation"})
self._check_run(d, "_polar_relaxation")
# Check nonpolar relaxation
d = self.get_task_collection().find_one({"task_label": "_nonpolar_relaxation"})
self._check_run(d, "_nonpolar_relaxation")
# Check polarization calculations
D = self.get_task_collection().find({"task_label": {"$regex": ".*polarization"}})
for d in D:
self._check_run(d, d["task_label"])
def test_wf(self):
self.wf = self._simulate_vasprun(self.wf)
self.assertEqual(len(self.wf.fws), self.ndeformations+2)
defo_vis = [fw.tasks[2]['vasp_input_set'] for fw in self.wf.fws if "deform" in fw.name]
assert all([vis.user_incar_settings['NSW'] == 99 for vis in defo_vis])
assert all([vis.user_incar_settings['IBRION'] == 2 for vis in defo_vis])
self.lp.add_wf(self.wf)
# this is specific to bulk_modulus_wf "fit equation of state" that uses FW tag
self.setup_task_docs()
rapidfire(self.lp, fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
if _write_task_docs:
self.write_task_docs()
# check relaxation
d = self.get_task_collection().find_one({"task_label": {"$regex": "structure optimization"}})
self._check_run(d, mode="structure optimization")
# check two of the deformation calculations
d = self.get_task_collection().find_one({"task_label": {"$regex": "bulk_modulus deformation 0"}})
self._check_run(d, mode="bulk_modulus deformation 0")
d = self.get_task_collection().find_one({"task_label": {"$regex": "bulk_modulus deformation 4"}})
self._check_run(d, mode="bulk_modulus deformation 4")
# check the final results
d = self.get_task_collection(coll_name="eos").find_one()
self._check_run(d, mode="fit equation of state")
def test_chgcar_db_read(self):
# add the workflow
structure = self.struct_si
# instructs to use db_file set by FWorker, see env_chk
my_wf = get_wf(structure, "static_only.yaml", vis=MPStaticSet(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)
# set the flags for storing charge densties
my_wf.fws[0].tasks[-1]["parse_chgcar"] = True
my_wf.fws[0].tasks[-1]["parse_aeccar"] = True
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="static")
wf = self.lp.get_wf_by_fw_id(1)
self.assertTrue(all([s == 'COMPLETED' for s in wf.fw_states.values()]))
chgcar_fs_id = d["calcs_reversed"][0]["chgcar_fs_id"]
accar0_fs_id = d["calcs_reversed"][0]["aeccar0_fs_id"]
accar2_fs_id = d["calcs_reversed"][0]["aeccar2_fs_id"]
self.assertTrue(bool(chgcar_fs_id))
self.assertTrue(bool(accar0_fs_id))
self.assertTrue(bool(accar2_fs_id))
def itest_input_wf(self, lp, fworker, tmpdir, input_scf_si_low, use_autoparal):
"""
Tests a simple scf run with the InputFWWorkflow
"""
wf = InputFWWorkflow(input_scf_si_low, task_type=ScfFWTask, autoparal=use_autoparal)
scf_fw_id = wf.fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_fw_id = old_new[scf_fw_id]
rapidfire(lp, fworker, m_dir=str(tmpdir))
fw = lp.get_fw_by_id(scf_fw_id)
assert fw.state == "COMPLETED"
wf = lp.get_wf_by_fw_id(scf_fw_id)
assert wf.state == "COMPLETED"
assert len(wf.leaf_fw_ids) == 1
if self.check_numerical_values:
task = load_abitask(lp.get_fw_by_id(wf.leaf_fw_ids[0]))
with task.open_gsr() as gsr:
assert gsr.energy == pytest.approx(-241.239839134, rel=0.05)
def check_restart_task_type(self, lp, fworker, tmpdir, fw_id, task_tag):
# resume the task for tag
wf = lp.get_wf_by_fw_id(fw_id)
fw = get_fw_by_task_index(wf, task_tag, index=1)
assert fw is not None
assert fw.state == "PAUSED"
lp.resume_fw(fw.fw_id)
# run the FW
rapidfire(lp, fworker, m_dir=str(tmpdir), nlaunches=1)
# the job should have a detour for the restart
wf = lp.get_wf_by_fw_id(fw_id)
fw = get_fw_by_task_index(wf, task_tag, index=2)
assert fw is not None
assert fw.state == "READY"
# run all the following and check that the last is correctly completed (if convergence is not achieved
# the final state should be FIZZLED)
rapidfire(lp, fworker, m_dir=str(tmpdir))
wf = lp.get_wf_by_fw_id(fw_id)
fw = get_fw_by_task_index(wf, task_tag, index=-1)
assert fw.state == "COMPLETED"
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")
def itest_scf(self, lp, fworker, fwp, tmpdir, benchmark_input_scf):
wf = InputFWWorkflow(benchmark_input_scf)
scf_fw_id = wf.fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_fw_id = old_new[scf_fw_id]
rapidfire(lp, fworker, m_dir=str(tmpdir))
fw = lp.get_fw_by_id(scf_fw_id)
assert fw.state == "COMPLETED"
# Build the flow
flow = abilab.Flow(fwp.workdir, manager=fwp.manager)
work = flow.register_task(benchmark_input_scf, task_class=abilab.ScfTask)
flow.allocate()
flow.build_and_pickle_dump()
# Run t0, and check status
t0 = work[0]
t0.start_and_wait()
t0.check_status()
assert t0.status == t0.S_OK
def test_wf(self):
wf = self._simulate_vasprun(self.wf_1)
self.assertEqual(len(self.wf_1.fws), 5)
# check vasp parameters for ionic relaxation
ads_vis = [fw.tasks[1]['vasp_input_set']
for fw in self.wf_1.fws if "adsorbate" in fw.name]
for vis in ads_vis:
self.assertEqual(vis.incar['EDIFFG'], -0.05)
self.assertEqual(vis.incar['ISIF'], 2)
self.lp.add_wf(wf)
rapidfire(self.lp, fworker=FWorker(
env={"db_file": os.path.join(db_dir, "db.json")}))
# check relaxation
d = self.get_task_collection().find_one(
{"task_label": "H1-Ir_(1, 0, 0) adsorbate optimization 1"})
self._check_run(d, mode="H1-Ir_(1, 0, 0) adsorbate optimization 1")
# Check bulk opt
d = self.get_task_collection().find_one(
{"task_label": "structure optimization"})
self._check_run(d, mode='oriented_ucell')
wf = self.lp.get_wf_by_fw_id(1)
self.assertTrue(all([s == 'COMPLETED' for s in wf.fw_states.values()]))
def test_double_FF_opt(self):
# location of test files
test_double_FF_files = os.path.join(module_dir, "..", "..",
"test_files", "double_FF_wf")
# define starting molecule and workflow object
initial_qcin = QCInput.from_file(
os.path.join(test_double_FF_files, "block", "launcher_first",
"mol.qin.opt_0"))
initial_mol = initial_qcin.molecule
real_wf = get_wf_double_FF_opt(
molecule=initial_mol,
pcm_dielectric=10.0,
qchem_input_params={
"basis_set": "6-311++g**",
"scf_algorithm": "diis",
"overwrite_inputs": {
"rem": {
"sym_ignore": "true"
}
}
})
# use powerup to replace run with fake run
ref_dirs = {
"first_FF_no_pcm":
os.path.join(test_double_FF_files, "block", "launcher_first"),
"second_FF_with_pcm":
os.path.join(test_double_FF_files, "block", "launcher_second")
}
fake_wf = use_fake_qchem(real_wf, ref_dirs)
self.lp.add_wf(fake_wf)
rapidfire(
self.lp,
fworker=FWorker(env={"max_cores": 32, "db_file": os.path.join(db_dir, "db.json")}))
wf_test = self.lp.get_wf_by_fw_id(1)
self.assertTrue(
all([s == "COMPLETED" for s in wf_test.fw_states.values()]))
first_FF = self.get_task_collection().find_one({
"task_label":
"first_FF_no_pcm"
})
self.assertEqual(first_FF["calcs_reversed"][0]["input"]["solvent"],
None)
self.assertEqual(first_FF["num_frequencies_flattened"], 1)
first_FF_final_mol = Molecule.from_dict(
first_FF["output"]["optimized_molecule"])
second_FF = self.get_task_collection().find_one({
"task_label":
"second_FF_with_pcm"
})
self.assertEqual(second_FF["calcs_reversed"][0]["input"]["solvent"],
{"dielectric": "10.0"})
self.assertEqual(second_FF["num_frequencies_flattened"], 1)
second_FF_initial_mol = Molecule.from_dict(
second_FF["input"]["initial_molecule"])
self.assertEqual(first_FF_final_mol, second_FF_initial_mol)
def test_get_lp_and_fw_id_from_task(self):
"""
Tests the get_lp_and_fw_id_from_task. This test relies on the fact that the LaunchPad loaded from auto_load
will be different from what is defined in TESTDB_NAME. If this is not the case the test will be skipped.
"""
lp = LaunchPad.auto_load()
if not lp or lp.db.name == TESTDB_NAME:
raise unittest.SkipTest("LaunchPad lp {} is not suitable for this test. Should be available and different"
"from {}".format(lp, TESTDB_NAME))
task = LpTask()
# this will pass the lp
fw1 = Firework([task], spec={'_add_launchpad_and_fw_id': True}, fw_id=1)
# this will not have the lp and should fail
fw2 = Firework([task], spec={}, fw_id=2, parents=[fw1])
wf = Workflow([fw1, fw2])
self.lp.add_wf(wf)
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR, nlaunches=1)
fw = self.lp.get_fw_by_id(1)
assert fw.state == "COMPLETED"
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR, nlaunches=1)
fw = self.lp.get_fw_by_id(2)
assert fw.state == "FIZZLED"
def test_pause_fw(self):
self.lp.pause_fw(self.zeus_fw_id)
paused_ids = self.lp.get_fw_ids({'state':'PAUSED'})
self.assertIn(self.zeus_fw_id, paused_ids)
try:
# Launch remaining fireworks
rapidfire(self.lp, self.fworker,m_dir=MODULE_DIR)
# Ensure except for Zeus and his children, all other fw are launched
completed_ids = set(self.lp.get_fw_ids({'state':'COMPLETED'}))
# Check that Lapetus and his descendants are subset of completed fwids
self.assertTrue(self.lapetus_desc_fw_ids.issubset(completed_ids))
# Check that Zeus siblings are subset of completed fwids
self.assertTrue(self.zeus_sib_fw_ids.issubset(completed_ids))
# Check that Zeus and children are subset of incompleted fwids
fws_no_run = set(self.lp.get_fw_ids({'state':{'$nin':['COMPLETED']}}))
self.assertIn(self.zeus_fw_id,fws_no_run)
self.assertTrue(self.zeus_child_fw_ids.issubset(fws_no_run))
# Setup Zeus to run
self.lp.resume_fw(self.zeus_fw_id)
# Launch remaining fireworks
rapidfire(self.lp, self.fworker,m_dir=MODULE_DIR)
# Check that Zeus and children are all completed now
completed_ids = set(self.lp.get_fw_ids({'state':'COMPLETED'}))
self.assertIn(self.zeus_fw_id,completed_ids)
self.assertTrue(self.zeus_child_fw_ids.issubset(completed_ids))
except:
raise
def test_run(self):
db = DatabaseData(self.lp.name, collection="test_MongoEngineDBInsertionTask", username=self.lp.username,
password=self.lp.password)
task = MongoEngineDBInsertionTask(db)
fw = Firework([task], fw_id=1, spec={"_add_launchpad_and_fw_id": True})
wf = Workflow([fw], metadata={'workflow_class': SaveDataWorkflow.workflow_class,
'workflow_module': SaveDataWorkflow.workflow_module})
self.lp.add_wf(wf)
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR, nlaunches=1)
wf = self.lp.get_wf_by_fw_id(1)
assert wf.state == "COMPLETED"
# retrived the saved object
# error if not imported locally
from abiflows.fireworks.tasks.tests.mock_objects import DataDocument
db.connect_mongoengine()
with db.switch_collection(DataDocument) as DataDocument:
data = DataDocument.objects()
assert len(data) == 1
assert data[0].test_field_string == "test_text"
assert data[0].test_field_int == 5
def rlaunch():
m_description = 'This program launches one or more Rockets. A Rocket grabs a job from the central database and ' \
'runs it. The "single-shot" option launches a single Rocket, ' \
'whereas the "rapidfire" option loops until all FireWorks are completed.'
parser = ArgumentParser(description=m_description)
subparsers = parser.add_subparsers(help='command', dest='command')
single_parser = subparsers.add_parser('singleshot', help='launch a single Rocket')
rapid_parser = subparsers.add_parser('rapidfire',
help='launch multiple Rockets (loop until all FireWorks complete)')
single_parser.add_argument('-f', '--fw_id', help='specific fw_id to run', default=None, type=int)
single_parser.add_argument('--offline', help='run in offline mode (FW.json required)', action='store_true')
rapid_parser.add_argument('--nlaunches', help='num_launches (int or "infinite"; default 0 is all jobs in DB)', default=0)
rapid_parser.add_argument('--sleep', help='sleep time between loops (secs)', default=None, type=int)
parser.add_argument('-l', '--launchpad_file', help='path to launchpad file', default=LAUNCHPAD_LOC)
parser.add_argument('-w', '--fworker_file', help='path to fworker file', default=FWORKER_LOC)
parser.add_argument('-c', '--config_dir', help='path to a directory containing the config file (used if -l, -w unspecified)',
default=CONFIG_FILE_DIR)
parser.add_argument('--loglvl', help='level to print log messages', default='INFO')
parser.add_argument('-s', '--silencer', help='shortcut to mute log messages', action='store_true')
args = parser.parse_args()
signal.signal(signal.SIGINT, handle_interrupt) # graceful exist on ^C
if not args.launchpad_file and os.path.exists(os.path.join(args.config_dir, 'my_launchpad.yaml')):
args.launchpad_file = os.path.join(args.config_dir, 'my_launchpad.yaml')
if not args.fworker_file and os.path.exists(os.path.join(args.config_dir, 'my_fworker.yaml')):
args.fworker_file = os.path.join(args.config_dir, 'my_fworker.yaml')
args.loglvl = 'CRITICAL' if args.silencer else args.loglvl
if args.command == 'singleshot' and args.offline:
launchpad = None
else:
launchpad = LaunchPad.from_file(args.launchpad_file) if args.launchpad_file else LaunchPad(strm_lvl=args.loglvl)
if args.fworker_file:
fworker = FWorker.from_file(args.fworker_file)
else:
fworker = FWorker()
# prime addr lookups
_log = get_fw_logger("rlaunch", stream_level="INFO")
_log.info("Hostname/IP lookup (this will take a few seconds)")
get_my_host()
get_my_ip()
if args.command == 'rapidfire':
rapidfire(launchpad, fworker, None, args.nlaunches, -1, args.sleep, args.loglvl)
else:
launch_rocket(launchpad, fworker, args.fw_id, args.loglvl)
def rapidfire_process(fworker, nlaunches, sleep, loglvl, port, node_list, sub_nproc, timeout, running_ids_dict):
"""
Initializes shared data with multiprocessing parameters and starts a rapidfire.
Args:
fworker (FWorker): object
nlaunches (int): 0 means 'until completion', -1 or "infinite" means to loop forever
sleep (int): secs to sleep between rapidfire loop iterations
loglvl (str): level at which to output logs to stdout
port (int): Listening port number of the shared object manage
password (str): security password to access the server
node_list ([str]): computer node list
sub_nproc (int): number of processors of the sub job
timeout (int): # of seconds after which to stop the rapidfire process
"""
ds = DataServer(address=("127.0.0.1", port), authkey=DS_PASSWORD)
ds.connect()
launchpad = ds.LaunchPad()
FWData().DATASERVER = ds
FWData().MULTIPROCESSING = True
FWData().NODE_LIST = node_list
FWData().SUB_NPROCS = sub_nproc
FWData().Running_IDs = running_ids_dict
sleep_time = sleep if sleep else RAPIDFIRE_SLEEP_SECS
l_dir = launchpad.get_logdir() if launchpad else None
l_logger = get_fw_logger("rocket.launcher", l_dir=l_dir, stream_level=loglvl)
rapidfire(
launchpad,
fworker=fworker,
m_dir=None,
nlaunches=nlaunches,
max_loops=-1,
sleep_time=sleep,
strm_lvl=loglvl,
timeout=timeout,
)
while nlaunches == 0:
time.sleep(1.5) # wait for LaunchPad to be initialized
launch_ids = FWData().Running_IDs.values()
live_ids = list(set(launch_ids) - {None})
if len(live_ids) > 0:
# Some other sub jobs are still running
log_multi(l_logger, "Sleeping for {} secs before resubmit sub job".format(sleep_time))
time.sleep(sleep_time)
log_multi(l_logger, "Resubmit sub job".format(sleep_time))
rapidfire(
launchpad,
fworker=fworker,
m_dir=None,
nlaunches=nlaunches,
max_loops=-1,
sleep_time=sleep,
strm_lvl=loglvl,
timeout=timeout,
)
else:
break
log_multi(l_logger, "Sub job finished")
def test_getinterpolatedposcar(self):
nimages = 5
this_image = 1
autosort_tol = 0.5
fw1 = Firework([CopyVaspOutputs(calc_dir=self.static_outdir,
contcar_to_poscar=False,
additional_files=["CONTCAR"]),
PassCalcLocs(name="fw1")], name="fw1")
fw2 = Firework([CopyVaspOutputs(calc_dir=self.opt_outdir,
contcar_to_poscar=False,
additional_files=["CONTCAR"]),
PassCalcLocs(name="fw2")], name="fw2")
fw3 = Firework([GetInterpolatedPOSCAR(start="fw1",
end="fw2",
this_image=this_image,
nimages=nimages,
autosort_tol=autosort_tol),
PassCalcLocs(name="fw3")],
name="fw3", parents=[fw1, fw2])
fw4 = Firework([PassCalcLocs(name="fw4")], name="fw4", parents=fw3)
wf = Workflow([fw1, fw2, fw3, fw4])
self.lp.add_wf(wf)
rapidfire(self.lp)
fw4 = self.lp.get_fw_by_id(self.lp.get_fw_ids({"name": "fw4"})[0])
calc_locs = fw4.spec["calc_locs"]
self.assertTrue(os.path.exists(get_calc_loc("fw3", calc_locs)["path"] +
"/POSCAR"))
self.assertTrue(os.path.exists(get_calc_loc("fw3", calc_locs)["path"] +
"/interpolate/CONTCAR_0"))
self.assertTrue(os.path.exists(get_calc_loc("fw3", calc_locs)["path"] +
"/interpolate/CONTCAR_1"))
struct_start = Structure.from_file(get_calc_loc("fw3", calc_locs)["path"] +
"/interpolate/CONTCAR_0")
struct_end = Structure.from_file(get_calc_loc("fw3", calc_locs)["path"] +
"/interpolate/CONTCAR_1")
struct_inter = Structure.from_file(get_calc_loc("fw3", calc_locs)["path"] +
"/POSCAR")
structs = struct_start.interpolate(struct_end,
nimages,
interpolate_lattices=True,
autosort_tol=autosort_tol)
# Check x of 1st site.
self.assertAlmostEqual(structs[this_image][1].coords[0],
struct_inter[1].coords[0])
# Check c lattice parameter
self.assertAlmostEqual(structs[this_image].lattice.abc[0],
struct_inter.lattice.abc[0])
def test_defuse_fw_after_completion(self):
# Launch rockets in rapidfire
rapidfire(self.lp, self.fworker,m_dir=MODULE_DIR)
# defuse Zeus
self.lp.defuse_fw(self.zeus_fw_id)
defused_ids = self.lp.get_fw_ids({'state':'DEFUSED'})
self.assertIn(self.zeus_fw_id,defused_ids)
completed_ids = set(self.lp.get_fw_ids({'state':'COMPLETED'}))
self.assertFalse(self.zeus_child_fw_ids.issubset(completed_ids))
def test_fibadder(self):
fib = FibonacciAdderTask()
fw = Firework(fib, {'smaller': 0, 'larger': 1, 'stop_point': 3})
self.lp.add_wf(fw)
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR)
self.assertEqual(self.lp.get_launch_by_id(1).action.stored_data['next_fibnum'], 1)
self.assertEqual(self.lp.get_launch_by_id(2).action.stored_data['next_fibnum'], 2)
self.assertEqual(self.lp.get_launch_by_id(3).action.stored_data, {})
self.assertFalse(self.lp.run_exists())
def test_missioncontrol(self):
self.mc.configure(wf_creator=wf_creator_basic,
dimensions=self.dims_basic,
**common_kwargs)
launchpad.add_wf(wf_creator_basic([5, 11, 'blue']))
rapidfire(launchpad, nlaunches=20, sleep_time=0)
plt = self.mc.plot()
savepath = os.path.join(lp_filedir, "missioncontrol_plot.png")
plt.savefig(savepath)
self.assertTrue(os.path.exists(savepath))
def rapidfire_process(fworker, nlaunches, sleep, loglvl, port, node_list, sub_nproc, timeout,
running_ids_dict, local_redirect, firing_state_dict, macro_sleep_time=None):
"""
Initializes shared data with multiprocessing parameters and starts a rapidfire.
Args:
fworker (FWorker): object
nlaunches (int): 0 means 'until completion', -1 or "infinite" means to loop forever
sleep (int): secs to sleep between rapidfire loop iterations
loglvl (str): level at which to output logs to stdout
port (int): Listening port number of the shared object manage
password (str): security password to access the server
node_list ([str]): computer node list
sub_nproc (int): number of processors of the sub job
timeout (int): # of seconds after which to stop the rapidfire process
macro_sleep_time (int): secs to sleep between sub job resubmit
local_redirect (bool): redirect standard input and output to local file
"""
ds = DataServer(address=('127.0.0.1', port), authkey=DS_PASSWORD)
ds.connect()
launchpad = ds.LaunchPad()
fw_data = FWData()
fw_data.DATASERVER = ds
fw_data.MULTIPROCESSING = True
fw_data.NODE_LIST = node_list
fw_data.SUB_NPROCS = sub_nproc
fw_data.Running_IDs = running_ids_dict
fw_data.FiringState = firing_state_dict
fw_data.lp = launchpad
sleep_time = sleep if sleep else RAPIDFIRE_SLEEP_SECS
l_dir = launchpad.get_logdir() if launchpad else None
l_logger = get_fw_logger('rocket.launcher', l_dir=l_dir, stream_level=loglvl)
fw_data.FiringState[os.getpid()] = True
rapidfire(launchpad, fworker=fworker, m_dir=None, nlaunches=nlaunches,
max_loops=-1, sleep_time=sleep, strm_lvl=loglvl, timeout=timeout,
local_redirect=local_redirect)
fw_data.FiringState[os.getpid()] = False
while nlaunches == 0:
time.sleep(1.5) # wait for LaunchPad to be initialized
firing_pids = [pid for pid, is_firing in fw_data.FiringState.items() if is_firing]
if len(firing_pids) > 0:
# Some other sub jobs are still running
macro_sleep_time = macro_sleep_time if macro_sleep_time \
else sleep_time * len(fw_data.FiringState)
log_multi(l_logger, 'Sleeping for {} secs before resubmit sub job'.format(macro_sleep_time))
time.sleep(macro_sleep_time)
log_multi(l_logger, 'Resubmit sub job'.format(macro_sleep_time))
fw_data.FiringState[os.getpid()] = True
rapidfire(launchpad, fworker=fworker, m_dir=None, nlaunches=nlaunches,
max_loops=-1, sleep_time=sleep, strm_lvl=loglvl, timeout=timeout,
local_redirect=local_redirect)
fw_data.FiringState[os.getpid()] = False
else:
break
log_multi(l_logger, 'Sub job finished')
def test_multi_detour(self):
fw1 = Firework([MultipleDetourTask()], fw_id=1)
fw2 = Firework([ScriptTask.from_str('echo "DONE"')], parents=[fw1], fw_id=2)
self.lp.add_wf(Workflow([fw1, fw2]))
rapidfire(self.lp)
links = self.lp.get_wf_by_fw_id(1).links
self.assertEqual(set(links[1]), set([2, 3, 4, 5]))
self.assertEqual(set(links[2]), set([]))
self.assertEqual(set(links[3]), set([2]))
self.assertEqual(set(links[4]), set([2]))
self.assertEqual(set(links[5]), set([2]))
def test_defuse_fw_after_completion(self):
# Launch rockets in rapidfire
rapidfire(self.lp, self.fworker,m_dir=MODULE_DIR)
# defuse Zeus
self.lp.defuse_fw(self.zeus_fw_id)
# Ensure the states are sync
wf = self.lp.get_wf_by_fw_id_lzyfw(self.zeus_fw_id)
fws = wf.id_fw
for fw_id in wf.fw_states:
fw_state = fws[fw_id].state
fw_cache_state = wf.fw_states[fw_id]
self.assertEqual(fw_state, fw_cache_state)
def test_task_level_rerun_prev_dir(self):
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR)
self.assertEqual(os.getcwd(), MODULE_DIR)
self.lp.rerun_fws_task_level(1, recover_mode="prev_dir")
self.lp.update_spec([1], {'skip_exception': True})
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR)
fw = self.lp.get_fw_by_id(1)
self.assertEqual(os.getcwd(), MODULE_DIR)
self.assertEqual(fw.state, 'COMPLETED')
self.assertEqual(fw.launches[0].launch_dir, fw.archived_launches[0].launch_dir)
self.assertEqual(ExecutionCounterTask.exec_counter, 1)
self.assertEqual(ExceptionTestTask.exec_counter, 2)
def test_task_level_rerun_cp(self):
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR)
self.assertEqual(os.getcwd(), MODULE_DIR)
self.lp.rerun_fws_task_level(1, recover_mode="cp")
self.lp.update_spec([1], {'skip_exception': True})
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR)
self.assertEqual(os.getcwd(), MODULE_DIR)
dirs = sorted(glob.glob(os.path.join(MODULE_DIR, "launcher_*")))
self.assertEqual(self.lp.get_fw_by_id(1).state, 'COMPLETED')
self.assertEqual(ExecutionCounterTask.exec_counter, 1)
self.assertEqual(ExceptionTestTask.exec_counter, 2)
self.assertTrue(filecmp.cmp(os.path.join(dirs[0], "date_file"), os.path.join(dirs[1], "date_file")))
def rlaunch():
m_description = 'This program launches one or more Rockets. A Rocket grabs a job from the ' \
'central database and runs it. The "single-shot" option launches a single Rocket, ' \
'whereas the "rapidfire" option loops until all FireWorks are completed.'
parser = ArgumentParser(description=m_description)
subparsers = parser.add_subparsers(help='command', dest='command')
single_parser = subparsers.add_parser('singleshot',
help='launch a single Rocket')
rapid_parser = subparsers.add_parser(
'rapidfire',
help='launch multiple Rockets (loop until all FireWorks complete)')
multi_parser = subparsers.add_parser(
'multi', help='launches multiple Rockets simultaneously')
single_parser.add_argument('-f',
'--fw_id',
help='specific fw_id to run',
default=None,
type=int)
single_parser.add_argument('--offline',
help='run in offline mode (FW.json required)',
action='store_true')
rapid_parser.add_argument('--nlaunches',
help='num_launches (int or "infinite"; '
'default 0 is all jobs in DB)',
default=0)
rapid_parser.add_argument(
'--timeout',
help='timeout (secs) after which to quit (default None)',
default=None,
type=int)
rapid_parser.add_argument(
'--max_loops',
help='after this many sleep loops, quit even in '
'infinite nlaunches mode (default -1 is infinite loops)',
default=-1,
type=int)
rapid_parser.add_argument('--sleep',
help='sleep time between loops (secs)',
default=None,
type=int)
rapid_parser.add_argument(
'--local_redirect',
help="Redirect stdout and stderr to the launch directory",
action="store_true")
multi_parser.add_argument('num_jobs',
help='the number of jobs to run in parallel',
type=int)
multi_parser.add_argument('--nlaunches',
help='number of FireWorks to run in series per '
'parallel job (int or "infinite"; default 0 is '
'all jobs in DB)',
default=0)
multi_parser.add_argument(
'--sleep',
help='sleep time between loops in infinite launch mode'
'(secs)',
default=None,
type=int)
multi_parser.add_argument(
'--timeout',
help='timeout (secs) after which to quit (default None)',
default=None,
type=int)
multi_parser.add_argument(
'--nodefile',
help='nodefile name or environment variable name '
'containing the node file name (for populating'
' FWData only)',
default=None,
type=str)
multi_parser.add_argument(
'--ppn',
help='processors per node (for populating FWData only)',
default=1,
type=int)
multi_parser.add_argument('--exclude_current_node',
help="Don't use the script launching node"
"as compute node",
action="store_true")
multi_parser.add_argument(
'--local_redirect',
help="Redirect stdout and stderr to the launch directory",
action="store_true")
parser.add_argument('-l',
'--launchpad_file',
help='path to launchpad file',
default=LAUNCHPAD_LOC)
parser.add_argument('-w',
'--fworker_file',
help='path to fworker file',
default=FWORKER_LOC)
parser.add_argument('-c',
'--config_dir',
help='path to a directory containing the config file '
'(used if -l, -w unspecified)',
default=CONFIG_FILE_DIR)
parser.add_argument('--loglvl',
help='level to print log messages',
default='INFO')
parser.add_argument('-s',
'--silencer',
help='shortcut to mute log messages',
action='store_true')
try:
import argcomplete
argcomplete.autocomplete(parser)
# This supports bash autocompletion. To enable this, pip install
# argcomplete, activate global completion, or add
# eval "$(register-python-argcomplete rlaunch)"
# into your .bash_profile or .bashrc
except ImportError:
pass
args = parser.parse_args()
signal.signal(signal.SIGINT, handle_interrupt) # graceful exit on ^C
if not args.launchpad_file and os.path.exists(
os.path.join(args.config_dir, 'my_launchpad.yaml')):
args.launchpad_file = os.path.join(args.config_dir,
'my_launchpad.yaml')
if not args.fworker_file and os.path.exists(
os.path.join(args.config_dir, 'my_fworker.yaml')):
args.fworker_file = os.path.join(args.config_dir, 'my_fworker.yaml')
args.loglvl = 'CRITICAL' if args.silencer else args.loglvl
if args.command == 'singleshot' and args.offline:
launchpad = None
else:
launchpad = LaunchPad.from_file(
args.launchpad_file) if args.launchpad_file else LaunchPad(
strm_lvl=args.loglvl)
if args.fworker_file:
fworker = FWorker.from_file(args.fworker_file)
else:
fworker = FWorker()
# prime addr lookups
_log = get_fw_logger("rlaunch", stream_level="INFO")
_log.info("Hostname/IP lookup (this will take a few seconds)")
get_my_host()
get_my_ip()
if args.command == 'rapidfire':
rapidfire(launchpad,
fworker=fworker,
m_dir=None,
nlaunches=args.nlaunches,
max_loops=args.max_loops,
sleep_time=args.sleep,
strm_lvl=args.loglvl,
timeout=args.timeout,
local_redirect=args.local_redirect)
elif args.command == 'multi':
total_node_list = None
if args.nodefile:
if args.nodefile in os.environ:
args.nodefile = os.environ[args.nodefile]
with open(args.nodefile, 'r') as f:
total_node_list = [line.strip() for line in f.readlines()]
launch_multiprocess(launchpad,
fworker,
args.loglvl,
args.nlaunches,
args.num_jobs,
args.sleep,
total_node_list,
args.ppn,
timeout=args.timeout,
exclude_current_node=args.exclude_current_node,
local_redirect=args.local_redirect)
else:
launch_rocket(launchpad, fworker, args.fw_id, args.loglvl)
def run(self):
rapidfire(self.lpad, self.fworker)
def itest_phonon_wf(self, lp, fworker, tmpdir, input_scf_phonon_si_low,
use_autoparal, db_data):
"""
Tests the complete running of PhononFullFWWorkflow and PhononFWWorkflow
"""
# test at gamma. Pass a custom manager, to check proper serialization
manager_path = os.path.join(abidata.dirpath, 'managers',
"travis_manager.yml")
ph_fac = PhononsFromGsFactory(
qpoints=[[0, 0, 0]],
ph_tol={"tolvrs": 1.0e-7},
ddk_tol={"tolwfr": 1.0e-16},
dde_tol={"tolvrs": 1.0e-7},
wfq_tol={"tolwfr": 1.0e-16},
manager=TaskManager.from_file(manager_path))
# first run the phonon workflow with generation task
wf_gen = PhononFWWorkflow(input_scf_phonon_si_low,
ph_fac,
autoparal=use_autoparal,
initialization_info={
"ngqpt": [1, 1, 1],
"kppa": 100
})
wf_gen.add_anaddb_ph_bs_fw(input_scf_phonon_si_low.structure,
ph_ngqpt=[1, 1, 1],
ndivsm=2,
nqsmall=2)
wf_gen.add_mongoengine_db_insertion(db_data)
wf_gen.add_final_cleanup(["WFK"])
scf_id = wf_gen.scf_fw.fw_id
ph_generation_fw_id = wf_gen.ph_generation_fw.fw_id
old_new = wf_gen.add_to_db(lpad=lp)
scf_id = old_new[scf_id]
ph_generation_fw_id = old_new[ph_generation_fw_id]
# run all the workflow
rapidfire(lp, fworker, m_dir=str(tmpdir))
wf_gen = lp.get_wf_by_fw_id(scf_id)
assert wf_gen.state == "COMPLETED"
ph_task = load_abitask(
get_fw_by_task_index(wf_gen, "phonon_0", index=-1))
# check the effect of the final cleanup
assert len(glob.glob(os.path.join(ph_task.outdir.path, "*_WFK"))) == 0
assert len(glob.glob(os.path.join(ph_task.outdir.path, "*_DEN1"))) > 0
assert len(glob.glob(os.path.join(ph_task.tmpdir.path, "*"))) == 0
assert len(glob.glob(os.path.join(ph_task.indir.path, "*"))) == 0
# check the save in the DB
from abiflows.database.mongoengine.abinit_results import PhononResult
with db_data.switch_collection(PhononResult) as PhononResult:
results = PhononResult.objects()
assert len(results) == 1
r = results[0]
assert r.abinit_input.structure.to_mgobj(
) == input_scf_phonon_si_low.structure
assert r.abinit_output.structure.to_mgobj(
) == input_scf_phonon_si_low.structure
assert r.abinit_input.ecut == input_scf_phonon_si_low['ecut']
assert r.abinit_input.kppa == 100
nptu.assert_array_equal(
r.abinit_input.gs_input.to_mgobj()['ngkpt'],
input_scf_phonon_si_low['ngkpt'])
nptu.assert_array_equal(r.abinit_input.ngqpt, [1, 1, 1])
ana_task = load_abitask(
get_fw_by_task_index(wf_gen, "anaddb", index=None))
with tempfile.NamedTemporaryFile(mode="wb") as db_file:
db_file.write(r.abinit_output.phonon_bs.read())
db_file.seek(0)
assert filecmp.cmp(ana_task.phbst_path, db_file.name)
mrgddb_task = load_abitask(
get_fw_by_task_index(wf_gen, "mrgddb", index=None))
# read/write in binary for py3k compatibility with mongoengine
with tempfile.NamedTemporaryFile(mode="wb") as db_file:
db_file.write(r.abinit_output.ddb.read())
db_file.seek(0)
assert filecmp.cmp(mrgddb_task.merged_ddb_path, db_file.name)
# then rerun a similar workflow, but completely generated at its creation
wf_full = PhononFullFWWorkflow(input_scf_phonon_si_low,
ph_fac,
autoparal=use_autoparal)
wf_full.add_anaddb_ph_bs_fw(input_scf_phonon_si_low.structure,
ph_ngqpt=[1, 1, 1],
ndivsm=2,
nqsmall=2)
wf_full.add_mongoengine_db_insertion(db_data)
scf_id = wf_full.scf_fw.fw_id
old_new = wf_full.add_to_db(lpad=lp)
scf_id = old_new[scf_id]
# run all the workflow
rapidfire(lp, fworker, m_dir=str(tmpdir))
wf_full = lp.get_wf_by_fw_id(scf_id)
assert wf_full.state == "COMPLETED"
# the full workflow doesn't contain the generation FW and the cleanup tasks, but should have the same
# amount of perturbations.
if use_autoparal:
diff = 1
else:
diff = 2
assert len(wf_full.id_fw) + diff == len(wf_gen.id_fw)
if self.check_numerical_values:
gen_scf_task = load_abitask(
get_fw_by_task_index(wf_gen, "scf", index=-1))
with gen_scf_task.open_gsr() as gen_gsr:
gen_energy = gen_gsr.energy
assert gen_energy == pytest.approx(-240.264972012, rel=0.01)
gen_ana_task = load_abitask(
get_fw_by_task_index(wf_gen, "anaddb", index=None))
with gen_ana_task.open_phbst() as gen_phbst:
gen_phfreq = gen_phbst.phbands.phfreqs[0, 3]
assert gen_phfreq == pytest.approx(0.06029885, rel=0.1)
full_scf_task = load_abitask(
get_fw_by_task_index(wf_gen, "scf", index=-1))
with full_scf_task.open_gsr() as full_gsr:
full_energy = full_gsr.energy
assert full_energy == pytest.approx(-240.264972012, rel=0.01)
full_ana_task = load_abitask(
get_fw_by_task_index(wf_gen, "anaddb", index=None))
with full_ana_task.open_phbst() as full_phbst:
full_phfreqs = full_phbst.phbands.phfreqs[0, 3]
assert full_phfreqs == pytest.approx(0.06029885, rel=0.1)
assert gen_energy == pytest.approx(full_energy, rel=1e-6)
assert gen_phfreq == pytest.approx(full_phfreqs, rel=1e-6)
def test_FFopt_and_critic(self):
# location of test files
test_files = os.path.join(module_dir, "..", "..", "test_files",
"critic_test_files")
# define starting molecule and workflow object
initial_qcin = QCInput.from_file(
os.path.join(test_files, "FFopt", "mol.qin.orig"))
initial_mol = initial_qcin.molecule
real_wf = get_wf_FFopt_and_critic(
molecule=initial_mol,
suffix="testing",
qchem_input_params={
"dft_rung": 4,
"smd_solvent": "custom",
"custom_smd": "18.5,1.415,0.00,0.735,20.2,0.00,0.00",
"overwrite_inputs": {
"rem": {
"thresh": "14",
"scf_guess_always": "True"
}
}
})
# use powerup to replace run with fake run
ref_dirs = {
"{}:{}".format(initial_mol.composition.alphabetical_formula, "FFopt_testing"):
os.path.join(test_files, "FFopt"),
"{}:{}".format(initial_mol.composition.alphabetical_formula, "CC2_testing"):
os.path.join(test_files, "critic_example")
}
fake_wf = use_fake_qchem(real_wf, ref_dirs)
self.lp.add_wf(fake_wf)
rapidfire(self.lp,
fworker=FWorker(env={
"max_cores": 32,
"db_file": os.path.join(db_dir, "db.json")
}))
wf_test = self.lp.get_wf_by_fw_id(1)
self.assertTrue(
all([s == "COMPLETED" for s in wf_test.fw_states.values()]))
FFopt = self.get_task_collection().find_one({
"task_label":
"{}:{}".format(initial_mol.composition.alphabetical_formula,
"FFopt_testing")
})
self.assertEqual(FFopt["calcs_reversed"][0]["input"]["smx"]["solvent"],
"other")
self.assertEqual(FFopt["num_frequencies_flattened"], 0)
FFopt_final_mol = Molecule.from_dict(
FFopt["output"]["optimized_molecule"])
CC2 = self.get_task_collection().find_one({
"task_label":
"{}:{}".format(initial_mol.composition.alphabetical_formula,
"CC2_testing")
})
CC2_initial_mol = Molecule.from_dict(CC2["input"]["initial_molecule"])
self.assertEqual(FFopt_final_mol, CC2_initial_mol)
self.assertEqual(CC2["output"]["job_type"], "sp")
self.assertEqual(CC2["output"]["final_energy"], -343.4820411597)
critic2_drone_ref = loadfn(
os.path.join(test_files, "critic_example",
"critic2_drone_ref.json"))
self.assertEqual(CC2["critic2"], critic2_drone_ref)
def run_workflows():
TESTDB_NAME = 'rsled'
launchpad = LaunchPad(name=TESTDB_NAME)
launchpad.reset(password=None, require_password=False)
launchpad.add_wf(wf_creator([5, 5, 2]))
rapidfire(launchpad, nlaunches=10, sleep_time=0)
def rapidfire_process(fworker,
nlaunches,
sleep,
loglvl,
port,
node_list,
sub_nproc,
timeout,
running_ids_dict,
local_redirect,
firing_state_dict,
macro_sleep_time=None):
"""
Initializes shared data with multiprocessing parameters and starts a rapidfire.
Args:
fworker (FWorker): object
nlaunches (int): 0 means 'until completion', -1 or "infinite" means to loop forever
sleep (int): secs to sleep between rapidfire loop iterations
loglvl (str): level at which to output logs to stdout
port (int): Listening port number of the shared object manage
password (str): security password to access the server
node_list ([str]): computer node list
sub_nproc (int): number of processors of the sub job
timeout (int): # of seconds after which to stop the rapidfire process
macro_sleep_time (int): secs to sleep between sub job resubmit
local_redirect (bool): redirect standard input and output to local file
"""
ds = DataServer(address=('127.0.0.1', port), authkey=DS_PASSWORD)
ds.connect()
launchpad = ds.LaunchPad()
fw_data = FWData()
fw_data.DATASERVER = ds
fw_data.MULTIPROCESSING = True
fw_data.NODE_LIST = node_list
fw_data.SUB_NPROCS = sub_nproc
fw_data.Running_IDs = running_ids_dict
fw_data.FiringState = firing_state_dict
fw_data.lp = launchpad
sleep_time = sleep if sleep else RAPIDFIRE_SLEEP_SECS
l_dir = launchpad.get_logdir() if launchpad else None
l_logger = get_fw_logger('rocket.launcher',
l_dir=l_dir,
stream_level=loglvl)
fw_data.FiringState[os.getpid()] = True
rapidfire(launchpad,
fworker=fworker,
m_dir=None,
nlaunches=nlaunches,
max_loops=-1,
sleep_time=sleep,
strm_lvl=loglvl,
timeout=timeout,
local_redirect=local_redirect)
fw_data.FiringState[os.getpid()] = False
while nlaunches == 0:
time.sleep(1.5) # wait for LaunchPad to be initialized
firing_pids = [
pid for pid, is_firing in fw_data.FiringState.items() if is_firing
]
if len(firing_pids) > 0:
# Some other sub jobs are still running
macro_sleep_time = macro_sleep_time if macro_sleep_time \
else sleep_time * len(fw_data.FiringState)
log_multi(
l_logger,
'Sleeping for {} secs before resubmit sub job'.format(
macro_sleep_time))
time.sleep(macro_sleep_time)
log_multi(l_logger, 'Resubmit sub job'.format(macro_sleep_time))
fw_data.FiringState[os.getpid()] = True
rapidfire(launchpad,
fworker=fworker,
m_dir=None,
nlaunches=nlaunches,
max_loops=-1,
sleep_time=sleep,
strm_lvl=loglvl,
timeout=timeout,
local_redirect=local_redirect)
fw_data.FiringState[os.getpid()] = False
else:
break
log_multi(l_logger, 'Sub job finished')
def rapidfire_process(fworker, nlaunches, sleep, loglvl, port, node_list,
sub_nproc, timeout, running_ids_dict, local_redirect):
"""
Initializes shared data with multiprocessing parameters and starts a rapidfire.
Args:
fworker (FWorker): object
nlaunches (int): 0 means 'until completion', -1 or "infinite" means to loop forever
sleep (int): secs to sleep between rapidfire loop iterations
loglvl (str): level at which to output logs to stdout
port (int): Listening port number of the shared object manage
password (str): security password to access the server
node_list ([str]): computer node list
sub_nproc (int): number of processors of the sub job
timeout (int): # of seconds after which to stop the rapidfire process
local_redirect (bool): redirect standard input and output to local file
"""
ds = DataServer(address=("127.0.0.1", port), authkey=DS_PASSWORD)
ds.connect()
launchpad = ds.LaunchPad()
FWData().DATASERVER = ds
FWData().MULTIPROCESSING = True
FWData().NODE_LIST = node_list
FWData().SUB_NPROCS = sub_nproc
FWData().Running_IDs = running_ids_dict
sleep_time = sleep if sleep else RAPIDFIRE_SLEEP_SECS
l_dir = launchpad.get_logdir() if launchpad else None
l_logger = get_fw_logger("rocket.launcher",
l_dir=l_dir,
stream_level=loglvl)
rapidfire(
launchpad,
fworker=fworker,
m_dir=None,
nlaunches=nlaunches,
max_loops=-1,
sleep_time=sleep,
strm_lvl=loglvl,
timeout=timeout,
local_redirect=local_redirect,
)
while nlaunches == 0:
time.sleep(1.5) # wait for LaunchPad to be initialized
launch_ids = FWData().Running_IDs.values()
live_ids = list(set(launch_ids) - {None})
if len(live_ids) > 0:
# Some other sub jobs are still running
log_multi(
l_logger,
f"Sleeping for {sleep_time} secs before resubmit sub job")
time.sleep(sleep_time)
log_multi(l_logger, "Resubmit sub job")
rapidfire(
launchpad,
fworker=fworker,
m_dir=None,
nlaunches=nlaunches,
max_loops=-1,
sleep_time=sleep,
strm_lvl=loglvl,
timeout=timeout,
local_redirect=local_redirect,
)
else:
break
log_multi(l_logger, "Sub job finished")
def test_Fragmentation(self):
with patch("atomate.qchem.firetasks.fragmenter.FWAction"
) as FWAction_patch:
mock_FWAction = MagicMock()
FWAction_patch.return_value = mock_FWAction
mock_FWAction.as_dict.return_value = {
"stored_data": {},
"exit": False,
"update_spec": {},
"mod_spec": [],
"additions": [],
"detours": [],
"defuse_children": False,
"defuse_workflow": False,
}
# location of test files
test_FF_then_fragment_files = os.path.join(module_dir, "..", "..",
"test_files",
"FF_then_fragment_wf")
# define starting molecule and workflow object
initial_qcin = QCInput.from_file(
os.path.join(
test_FF_then_fragment_files,
"block",
"launcher_first",
"mol.qin.opt_0",
))
initial_mol = initial_qcin.molecule
real_wf = get_fragmentation_wf(
molecule=initial_mol,
depth=0,
do_triplets=False,
qchem_input_params={
"scf_algorithm": "gdm",
"basis_set": "6-311++g*"
},
)
# use powerup to replace run with fake run
ref_dirs = {
"first FF":
os.path.join(test_FF_then_fragment_files, "block",
"launcher_first"),
"fragment and FF_opt":
os.path.join(test_FF_then_fragment_files, "block",
"launcher_second"),
}
fake_wf = use_fake_qchem(real_wf, ref_dirs)
self.lp.add_wf(fake_wf)
rapidfire(
self.lp,
fworker=FWorker(env={
"max_cores": 32,
"db_file": os.path.join(db_dir, "db.json")
}),
pdb_on_exception=True,
)
first_FF = self.get_task_collection().find_one(
{"task_label": "first FF"})
self.assertEqual(first_FF["calcs_reversed"][0]["input"]["solvent"],
None)
self.assertEqual(first_FF["num_frequencies_flattened"], 0)
self.assertEqual(len(FWAction_patch.call_args[1]["additions"]),
5 * 3)
def run_workflows():
TESTDB_NAME = 'rsled'
launchpad = LaunchPad(name=TESTDB_NAME)
launchpad.reset(password=None, require_password=False)
launchpad.add_wf(wf_creator([60, 45.0, "industry standard"]))
rapidfire(launchpad, nlaunches=500, sleep_time=0)
def rlaunch():
m_description = 'This program launches one or more Rockets. A Rocket grabs a job from the central database and ' \
'runs it. The "single-shot" option launches a single Rocket, ' \
'whereas the "rapidfire" option loops until all FireWorks are completed.'
parser = ArgumentParser(description=m_description)
subparsers = parser.add_subparsers(help='command', dest='command')
single_parser = subparsers.add_parser('singleshot',
help='launch a single Rocket')
rapid_parser = subparsers.add_parser(
'rapidfire',
help='launch multiple Rockets (loop until all FireWorks complete)')
single_parser.add_argument('-f',
'--fw_id',
help='specific fw_id to run',
default=None,
type=int)
single_parser.add_argument('--offline',
help='run in offline mode (FW.json required)',
action='store_true')
rapid_parser.add_argument(
'--nlaunches',
help='num_launches (int or "infinite"; default 0 is all jobs in DB)',
default=0)
rapid_parser.add_argument('--sleep',
help='sleep time between loops (secs)',
default=None,
type=int)
parser.add_argument('-l',
'--launchpad_file',
help='path to launchpad file',
default=LAUNCHPAD_LOC)
parser.add_argument('-w',
'--fworker_file',
help='path to fworker file',
default=FWORKER_LOC)
parser.add_argument(
'-c',
'--config_dir',
help=
'path to a directory containing the config file (used if -l, -w unspecified)',
default=CONFIG_FILE_DIR)
parser.add_argument('--loglvl',
help='level to print log messages',
default='INFO')
parser.add_argument('-s',
'--silencer',
help='shortcut to mute log messages',
action='store_true')
args = parser.parse_args()
signal.signal(signal.SIGINT, handle_interrupt) # graceful exit on ^C
if not args.launchpad_file and os.path.exists(
os.path.join(args.config_dir, 'my_launchpad.yaml')):
args.launchpad_file = os.path.join(args.config_dir,
'my_launchpad.yaml')
if not args.fworker_file and os.path.exists(
os.path.join(args.config_dir, 'my_fworker.yaml')):
args.fworker_file = os.path.join(args.config_dir, 'my_fworker.yaml')
args.loglvl = 'CRITICAL' if args.silencer else args.loglvl
if args.command == 'singleshot' and args.offline:
launchpad = None
else:
launchpad = LaunchPad.from_file(
args.launchpad_file) if args.launchpad_file else LaunchPad(
strm_lvl=args.loglvl)
if args.fworker_file:
fworker = FWorker.from_file(args.fworker_file)
else:
fworker = FWorker()
# prime addr lookups
_log = get_fw_logger("rlaunch", stream_level="INFO")
_log.info("Hostname/IP lookup (this will take a few seconds)")
get_my_host()
get_my_ip()
if args.command == 'rapidfire':
rapidfire(launchpad, fworker, None, args.nlaunches, -1, args.sleep,
args.loglvl)
else:
launch_rocket(launchpad, fworker, args.fw_id, args.loglvl)
from fireworks import LaunchPad, Firework, Workflow
from fireworks.core.rocket_launcher import rapidfire
from fireworks.examples.custom_firetasks.hello_world.hello_world_task import HelloTask
import yaml
FILENAME = ''
if __name__ == "__main__":
# initialize the database
with open(FILENAME) as f:
lp = LaunchPad(**yaml.load(
f)) # you might need to modify the connection settings here
# lp.reset() # uncomment this line and set the appropriate parameters if you want to reset the database
# create the workflow and store it in the database
final_task = Firework([HelloTask()])
other_tasks = [Firework([HelloTask()]) for i in range(500)]
links = {task: [final_task] for task in other_tasks}
my_wflow = Workflow([final_task] + other_tasks, links_dict=links)
lp.add_wf(my_wflow)
# run the workflow
rapidfire(lp)
def test_getinterpolatedposcar(self):
nimages = 5
this_image = 1
autosort_tol = 0.5
fw1 = Firework(
[
CopyVaspOutputs(
calc_dir=self.static_outdir,
contcar_to_poscar=False,
additional_files=["CONTCAR"],
),
PassCalcLocs(name="fw1"),
],
name="fw1",
)
fw2 = Firework(
[
CopyVaspOutputs(
calc_dir=self.opt_outdir,
contcar_to_poscar=False,
additional_files=["CONTCAR"],
),
PassCalcLocs(name="fw2"),
],
name="fw2",
)
fw3 = Firework(
[
GetInterpolatedPOSCAR(
start="fw1",
end="fw2",
this_image=this_image,
nimages=nimages,
autosort_tol=autosort_tol,
),
PassCalcLocs(name="fw3"),
],
name="fw3",
parents=[fw1, fw2],
)
fw4 = Firework([PassCalcLocs(name="fw4")], name="fw4", parents=fw3)
wf = Workflow([fw1, fw2, fw3, fw4])
self.lp.add_wf(wf)
rapidfire(self.lp)
fw4 = self.lp.get_fw_by_id(self.lp.get_fw_ids({"name": "fw4"})[0])
calc_locs = fw4.spec["calc_locs"]
self.assertTrue(
os.path.exists(get_calc_loc("fw3", calc_locs)["path"] + "/POSCAR"))
self.assertTrue(
os.path.exists(
get_calc_loc("fw3", calc_locs)["path"] +
"/interpolate/CONTCAR_0"))
self.assertTrue(
os.path.exists(
get_calc_loc("fw3", calc_locs)["path"] +
"/interpolate/CONTCAR_1"))
struct_start = Structure.from_file(
get_calc_loc("fw3", calc_locs)["path"] + "/interpolate/CONTCAR_0")
struct_end = Structure.from_file(
get_calc_loc("fw3", calc_locs)["path"] + "/interpolate/CONTCAR_1")
struct_inter = Structure.from_file(
get_calc_loc("fw3", calc_locs)["path"] + "/POSCAR")
structs = struct_start.interpolate(struct_end,
nimages,
interpolate_lattices=True,
autosort_tol=autosort_tol)
# Check x of 1st site.
self.assertAlmostEqual(structs[this_image][1].coords[0],
struct_inter[1].coords[0])
# Check c lattice parameter
self.assertAlmostEqual(structs[this_image].lattice.abc[0],
struct_inter.lattice.abc[0])
default='INFO')
parser.add_argument('--silencer',
help='shortcut to mute log messages',
action='store_true')
args = parser.parse_args()
if not args.launchpad_file and os.path.exists('my_launchpad.yaml'):
args.launchpad_file = 'my_launchpad.yaml'
if not args.fworker_file and os.path.exists('my_fworker.yaml'):
args.fworker_file = 'my_fworker.yaml'
args.loglvl = 'CRITICAL' if args.silencer else args.loglvl
if args.launchpad_file:
launchpad = LaunchPad.from_file(args.launchpad_file)
else:
launchpad = LaunchPad(logdir=args.logdir, strm_lvl=args.loglvl)
if args.fworker_file:
fworker = FWorker.from_file(args.fworker_file)
else:
fworker = FWorker()
if args.command == 'rapidfire':
rapidfire(launchpad, fworker, None, args.logdir, args.loglvl,
args.nlaunches, args.sleep)
else:
launch_rocket(launchpad, fworker, args.logdir, args.loglvl, args.fw_id)
}, {
"state": "READY"
}]
}, {
"spec._priority": 10
}]
}
highprio_ids = launchpad.get_fw_ids(highprio_query)
if len(highprio_ids) > 0:
print("Jobs with high priority still not completed")
query = {"spec._priority": 10}
elif len(lowprio_ids) > 0:
print("Jobs with low priority still not completed")
query = {"spec._priority": 8}
else:
print("Jobs with no priority are being sent")
query = None
launch_rocket_to_queue(launchpad,
FWorker(category=category, query=query),
adapter,
launcher_dir=abspath,
create_launcher_dir=True,
reserve=True)
time.sleep(5)
if IS_OFFLINE:
_recover_offline(lp=launchpad, fworker_name=None)
else:
rapidfire(launchpad,
FWorker(category=['dft', 'medium', 'lightweight']))
def test_double_FF_opt(self):
# location of test files
test_double_FF_files = os.path.join(module_dir, "..", "..",
"test_files", "double_FF_wf")
# define starting molecule and workflow object
initial_qcin = QCInput.from_file(
os.path.join(test_double_FF_files, "block", "launcher_first",
"mol.qin.opt_0"))
initial_mol = initial_qcin.molecule
real_wf = get_wf_double_FF_opt(
molecule=initial_mol,
pcm_dielectric=10.0,
qchem_input_params={
"basis_set": "6-311++g**",
"scf_algorithm": "diis",
"overwrite_inputs": {
"rem": {
"sym_ignore": "true"
}
},
},
)
# use powerup to replace run with fake run
ref_dirs = {
"first_FF_no_pcm":
os.path.join(test_double_FF_files, "block", "launcher_first"),
"second_FF_with_pcm":
os.path.join(test_double_FF_files, "block", "launcher_second"),
}
fake_wf = use_fake_qchem(real_wf, ref_dirs)
self.lp.add_wf(fake_wf)
rapidfire(
self.lp,
fworker=FWorker(env={
"max_cores": 32,
"db_file": os.path.join(db_dir, "db.json")
}),
)
wf_test = self.lp.get_wf_by_fw_id(1)
self.assertTrue(
all([s == "COMPLETED" for s in wf_test.fw_states.values()]))
first_FF = self.get_task_collection().find_one(
{"task_label": "first_FF_no_pcm"})
self.assertEqual(first_FF["calcs_reversed"][0]["input"]["solvent"],
None)
self.assertEqual(first_FF["num_frequencies_flattened"], 1)
first_FF_final_mol = Molecule.from_dict(
first_FF["output"]["optimized_molecule"])
second_FF = self.get_task_collection().find_one(
{"task_label": "second_FF_with_pcm"})
self.assertEqual(second_FF["calcs_reversed"][0]["input"]["solvent"],
{"dielectric": "10.0"})
self.assertEqual(second_FF["num_frequencies_flattened"], 1)
second_FF_initial_mol = Molecule.from_dict(
second_FF["input"]["initial_molecule"])
self.assertEqual(first_FF_final_mol, second_FF_initial_mol)
def test_wf(self):
self.base_wf = self._simulate_vasprun(self.base_wf)
self.base_wf_noopt = self._simulate_vasprun(self.base_wf_noopt)
self.minimal_wf = self._simulate_vasprun(self.minimal_wf)
self.assertEqual(len(self.base_wf.fws), 8)
self.assertEqual(len(self.base_wf_noopt.fws), 7)
self.assertEqual(len(self.minimal_wf.fws), 3)
self.assertEqual(len(self.toec_wf.fws), 17)
self.assertEqual(len(self.preset_wf.fws), 26)
self.assertEqual(len(self.foec_wf.fws), 49)
# check vasp parameters for ionic relaxation
defo_vis = [
fw.tasks[1]['vasp_input_set'] for fw in self.base_wf.fws
if "deform" in fw.name
]
assert all([vis.user_incar_settings['NSW'] == 99 for vis in defo_vis])
assert all(
[vis.user_incar_settings['IBRION'] == 2 for vis in defo_vis])
# check preset parameters
defo_vis = [
fw.tasks[2]['vasp_input_set'] for fw in self.preset_wf.fws
if "deform" in fw.name
]
assert all(
[vis.user_incar_settings['ENCUT'] == 700 for vis in defo_vis])
assert all([
vis.user_kpoints_settings.get('grid_density') == 7000
for vis in defo_vis
])
self.lp.add_wf(self.base_wf)
self.lp.add_wf(self.base_wf_noopt)
self.lp.add_wf(self.toec_analysis)
rapidfire(
self.lp,
fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")}))
# check relaxation
d = self.get_task_collection().find_one(
{"task_label": "structure optimization"})
self._check_run(d, mode="structure optimization")
# check two of the deformation calculations
d = self.get_task_collection().find_one(
{"task_label": "elastic deformation 0"})
self._check_run(d, mode="elastic deformation 0")
d = self.get_task_collection().find_one(
{"task_label": "elastic deformation 3"})
self._check_run(d, mode="elastic deformation 3")
# check the final results
d = self.get_task_collection(coll_name="elasticity").find_one({
'order': 2,
"optimized_structure": {
"$exists": True
}
})
self._check_run(d, mode="elastic analysis")
# check third-order results
d = self.get_task_collection(coll_name="elasticity").find_one(
{'order': 3})
self._check_run(d, mode="toec analysis")
wf = self.lp.get_wf_by_fw_id(1)
self.assertTrue(all([s == 'COMPLETED' for s in wf.fw_states.values()]))
def test_lammps_wflow(self):
lammps_data = LammpsForceFieldData.from_file(self.data_file)
log_filename = "peo.log"
dump_filename = "peo.dump"
dcd_traj_filename = "peo.dcd"
timestep = 1 # in fmsec for 'real' units
n_timesteps = 1000
dump_freq = 50
T = [300, 300, 100.0] # start, end, damp
P = [0, 0, 100.0]
# override default settings read from the json file with these
user_settings = {
"log":
log_filename,
"timestep":
timestep,
"run":
n_timesteps,
"pair_style":
"buck/coul/cut 15.0",
"pair_coeff": [
"1 1 2649.6 0.2674 27.22", "1 2 4320.0 0.2928 137.6",
"1 3 14176.0 0.2563 104.0", "2 2 14976.0 0.3236 637.6",
"2 3 33702.4 0.2796 503.0", "3 3 75844.8 0.2461 396.9"
],
"thermo_style":
"custom step time temp press pe ke etotal enthalpy fmax fnorm",
"fix":
"NPT all npt temp {T[0]} {T[1]} {T[2]} iso {P[0]} {P[1]} {P[2]}".
format(T=T, P=P),
"dump": [
"peodump all custom {} {} id type x y z ix iy iz mol".format(
dump_freq, dump_filename),
"traj all dcd {} {}".format(dump_freq, dcd_traj_filename)
]
}
if not LAMMPS_CMD:
# fake run
lammps_bin = "cp {}/peo.* .".format(self.reference_files_path)
dry_run = True
else:
lammps_bin = LAMMPS_CMD
dry_run = False
wf = wf_from_input_template(self.input_template,
lammps_data,
"npt.data",
user_settings,
is_forcefield=True,
input_filename="lammps.inp",
lammps_bin=lammps_bin,
db_file=">>db_file<<",
dry_run=dry_run)
self.lp.add_wf(wf)
# run
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)
def test_add_fw(self):
fw = Firework(AdditionTask(), {"input_array": [5, 7]})
self.lp.add_wf(fw)
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR)
self.assertEqual(
self.lp.get_launch_by_id(1).action.stored_data["sum"], 12)
def itest_dte_with_phonons(self, lp, fworker, tmpdir, input_scf_phonon_gan_low, use_autoparal, db_data):
"""
Simple test of DteFWWorkflow with autoparal True and False.
Skips dte permutations.
"""
# dte calculations only work with selected values of ixc
input_scf_phonon_gan_low['ixc'] = 7
dte_inputs = dte_from_gsinput(input_scf_phonon_gan_low, use_phonons=True, skip_dte_permutations=True,
ph_tol={"tolvrs": 1.0e-7}, ddk_tol = {"tolwfr": 1.0e-16},
dde_tol = {"tolvrs": 1.0e-7})
wf = DteFWWorkflow(input_scf_phonon_gan_low, ddk_inp = dte_inputs.filter_by_tags(DDK),
dde_inp = dte_inputs.filter_by_tags(DDE), dte_inp = dte_inputs.filter_by_tags(DTE),
ph_inp = dte_inputs.filter_by_tags(PH_Q_PERT), autoparal=use_autoparal,
initialization_info={"kppa": 100})
wf.add_anaddb_dte_fw(input_scf_phonon_gan_low.structure, dieflag=1, nlflag=1)
wf.add_mongoengine_db_insertion(db_data)
wf.add_final_cleanup(["WFK"])
scf_fw_id = wf.scf_fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_fw_id = old_new[scf_fw_id]
rapidfire(lp, fworker, m_dir=str(tmpdir))
wf = lp.get_wf_by_fw_id(scf_fw_id)
assert wf.state == "COMPLETED"
# check the effect of the final cleanup
scf_task = load_abitask(get_fw_by_task_index(wf, "scf", index=1))
assert len(glob.glob(os.path.join(scf_task.outdir.path, "*_WFK"))) == 0
assert len(glob.glob(os.path.join(scf_task.outdir.path, "*_DEN"))) == 1
assert len(glob.glob(os.path.join(scf_task.tmpdir.path, "*"))) == 0
assert len(glob.glob(os.path.join(scf_task.indir.path, "*"))) == 0
# check the save in the DB
from abiflows.database.mongoengine.abinit_results import DteResult
with db_data.switch_collection(DteResult) as DteResult:
results = DteResult.objects()
assert len(results) == 1
r = results[0]
assert r.abinit_input.structure.to_mgobj() == input_scf_phonon_gan_low.structure
assert r.abinit_output.structure.to_mgobj() == input_scf_phonon_gan_low.structure
assert r.abinit_input.ecut == input_scf_phonon_gan_low['ecut']
assert r.abinit_input.kppa == 100
nptu.assert_array_equal(r.abinit_input.gs_input.to_mgobj()['ngkpt'], input_scf_phonon_gan_low['ngkpt'])
ana_task = load_abitask(get_fw_by_task_index(wf, "anaddb", index=None))
with tempfile.NamedTemporaryFile(mode="wb") as db_file:
db_file.write(r.abinit_output.anaddb_nc.read())
db_file.seek(0)
assert filecmp.cmp(ana_task.anaddb_nc_path, db_file.name)
mrgddb_task = load_abitask(get_fw_by_task_index(wf, "mrgddb", index=None))
with tempfile.NamedTemporaryFile(mode="wb") as db_file:
db_file.write(r.abinit_output.ddb.read())
db_file.seek(0)
assert filecmp.cmp(mrgddb_task.merged_ddb_path, db_file.name)
if self.check_numerical_values:
with scf_task.open_gsr() as gsr:
assert gsr.energy == pytest.approx(-680.402255069, rel=0.005)
ana_task = load_abitask(get_fw_by_task_index(wf, "anaddb", index=None))
with ana_task.open_anaddbnc() as ananc:
assert float(ananc.dchide[0,0,2]) == pytest.approx(-1.69328765210, rel=0.15)
def rlaunch():
m_description = (
"This program launches one or more Rockets. A Rocket retrieves a job from the "
'central database and runs it. The "single-shot" option launches a single Rocket, '
'whereas the "rapidfire" option loops until all FireWorks are completed.'
)
parser = ArgumentParser(description=m_description)
subparsers = parser.add_subparsers(help="command", dest="command")
single_parser = subparsers.add_parser("singleshot",
help="launch a single Rocket")
rapid_parser = subparsers.add_parser(
"rapidfire",
help="launch multiple Rockets (loop until all FireWorks complete)")
multi_parser = subparsers.add_parser(
"multi", help="launches multiple Rockets simultaneously")
single_parser.add_argument("-f",
"--fw_id",
help="specific fw_id to run",
default=None,
type=int)
single_parser.add_argument("--offline",
help="run in offline mode (FW.json required)",
action="store_true")
single_parser.add_argument("--pdb",
help="shortcut to invoke debugger on error",
action="store_true")
rapid_parser.add_argument("--nlaunches",
help='num_launches (int or "infinite"; '
"default 0 is all jobs in DB)",
default=0)
rapid_parser.add_argument(
"--timeout",
help="timeout (secs) after which to quit (default None)",
default=None,
type=int)
rapid_parser.add_argument(
"--max_loops",
help=
"after this many sleep loops, quit even in infinite nlaunches mode (default -1 is infinite loops)",
default=-1,
type=int,
)
rapid_parser.add_argument("--sleep",
help="sleep time between loops (secs)",
default=None,
type=int)
rapid_parser.add_argument(
"--local_redirect",
help="Redirect stdout and stderr to the launch directory",
action="store_true")
multi_parser.add_argument("num_jobs",
help="the number of jobs to run in parallel",
type=int)
multi_parser.add_argument(
"--nlaunches",
help="number of FireWorks to run in series per "
'parallel job (int or "infinite"; default 0 is '
"all jobs in DB)",
default=0,
)
multi_parser.add_argument(
"--sleep",
help="sleep time between loops in infinite launch mode (secs)",
default=None,
type=int)
multi_parser.add_argument(
"--timeout",
help="timeout (secs) after which to quit (default None)",
default=None,
type=int)
multi_parser.add_argument(
"--nodefile",
help="nodefile name or environment variable name "
"containing the node file name (for populating"
" FWData only)",
default=None,
type=str,
)
multi_parser.add_argument(
"--ppn",
help="processors per node (for populating FWData only)",
default=1,
type=int)
multi_parser.add_argument(
"--exclude_current_node",
help="Don't use the script launching node as compute node",
action="store_true")
multi_parser.add_argument(
"--local_redirect",
help="Redirect stdout and stderr to the launch directory",
action="store_true")
parser.add_argument("-l",
"--launchpad_file",
help="path to launchpad file")
parser.add_argument("-w", "--fworker_file", help="path to fworker file")
parser.add_argument(
"-c",
"--config_dir",
help=
"path to a directory containing the config file (used if -l, -w unspecified)",
default=CONFIG_FILE_DIR,
)
parser.add_argument("--loglvl",
help="level to print log messages",
default="INFO")
parser.add_argument("-s",
"--silencer",
help="shortcut to mute log messages",
action="store_true")
try:
import argcomplete
argcomplete.autocomplete(parser)
# This supports bash autocompletion. To enable this, pip install
# argcomplete, activate global completion, or add
# eval "$(register-python-argcomplete rlaunch)"
# into your .bash_profile or .bashrc
except ImportError:
pass
args = parser.parse_args()
signal.signal(signal.SIGINT, handle_interrupt) # graceful exit on ^C
if not args.launchpad_file and os.path.exists(
os.path.join(args.config_dir, "my_launchpad.yaml")):
args.launchpad_file = os.path.join(args.config_dir,
"my_launchpad.yaml")
elif not args.launchpad_file:
args.launchpad_file = LAUNCHPAD_LOC
if not args.fworker_file and os.path.exists(
os.path.join(args.config_dir, "my_fworker.yaml")):
args.fworker_file = os.path.join(args.config_dir, "my_fworker.yaml")
elif not args.fworker_file:
args.fworker_file = FWORKER_LOC
args.loglvl = "CRITICAL" if args.silencer else args.loglvl
if args.command == "singleshot" and args.offline:
launchpad = None
else:
launchpad = LaunchPad.from_file(
args.launchpad_file) if args.launchpad_file else LaunchPad(
strm_lvl=args.loglvl)
if args.fworker_file:
fworker = FWorker.from_file(args.fworker_file)
else:
fworker = FWorker()
# prime addr lookups
_log = get_fw_logger("rlaunch", stream_level="INFO")
_log.info("Hostname/IP lookup (this will take a few seconds)")
get_my_host()
get_my_ip()
if args.command == "rapidfire":
rapidfire(
launchpad,
fworker=fworker,
m_dir=None,
nlaunches=args.nlaunches,
max_loops=args.max_loops,
sleep_time=args.sleep,
strm_lvl=args.loglvl,
timeout=args.timeout,
local_redirect=args.local_redirect,
)
elif args.command == "multi":
total_node_list = None
if args.nodefile:
if args.nodefile in os.environ:
args.nodefile = os.environ[args.nodefile]
with open(args.nodefile) as f:
total_node_list = [line.strip() for line in f.readlines()]
launch_multiprocess(
launchpad,
fworker,
args.loglvl,
args.nlaunches,
args.num_jobs,
args.sleep,
total_node_list,
args.ppn,
timeout=args.timeout,
exclude_current_node=args.exclude_current_node,
local_redirect=args.local_redirect,
)
else:
launch_rocket(launchpad,
fworker,
args.fw_id,
args.loglvl,
pdb_on_exception=args.pdb)
"""
This code is described in the Dynamic Workflow tutorial, http://fireworks.readthedocs.io/en/latest/dynamic_wf_tutorial.html
"""
from fireworks import Firework, FWorker, LaunchPad
from fireworks.core.rocket_launcher import rapidfire
from fw_tutorials.dynamic_wf.fibadd_task import FibonacciAdderTask
if __name__ == "__main__":
# set up the LaunchPad and reset it
launchpad = LaunchPad()
# launchpad.reset('', require_password=False)
# create the Firework consisting of a custom "Fibonacci" task
firework = Firework(FibonacciAdderTask(), spec={"smaller": 0, "larger": 1, "stop_point": 100})
# store workflow and launch it locally
launchpad.add_wf(firework)
rapidfire(launchpad, FWorker())
def test_torsion_potential(self):
# location of test files
test_tor_files = os.path.join(
module_dir, "..", "..", "test_files", "torsion_wf"
)
# define starting molecule and torsion potential workflow object
initial_qcin = QCInput.from_file(
os.path.join(test_tor_files, "initial_opt", "mol.qin")
)
initial_mol = initial_qcin.molecule
atom_indexes = [6, 8, 9, 10]
angles = [0.0, 90.0, 180.0]
rem = []
# add the first rem section
rem.append(
{
"jobtype": "opt",
"method": "wb97m-v",
"basis": "def2-tzvppd",
"gen_scfman": "true",
"geom_opt_max_cycles": 75,
"max_scf_cycles": 300,
"scf_algorithm": "diis",
"scf_guess": "sad",
"sym_ignore": "true",
"symmetry": "false",
"thresh": 14,
}
)
# the second rem section
rem.append(
{
"jobtype": "opt",
"method": "wb97m-v",
"basis": "def2-tzvppd",
"geom_opt_max_cycles": 75,
"max_scf_cycles": 300,
"scf_algorithm": "diis",
"scf_guess": "sad",
"sym_ignore": "true",
"symmetry": "false",
"thresh": 14,
}
)
real_wf = get_wf_torsion_potential(
molecule=initial_mol,
atom_indexes=atom_indexes,
angles=angles,
rem=rem,
db_file=">>db_file<<",
)
# use powerup to replace run with fake run
# def ref_dirs
ref_dirs = {
"initial_opt": os.path.join(test_tor_files, "initial_opt"),
"opt_0": os.path.join(test_tor_files, "opt_0"),
"opt_90": os.path.join(test_tor_files, "opt_90"),
"opt_180": os.path.join(test_tor_files, "opt_180"),
}
fake_wf = use_fake_qchem(real_wf, ref_dirs)
self.lp.add_wf(fake_wf)
rapidfire(
self.lp, fworker=FWorker(env={"db_file": os.path.join(db_dir, "db.json")})
)
wf_test = self.lp.get_wf_by_fw_id(1)
self.assertTrue(all([s == "COMPLETED" for s in wf_test.fw_states.values()]))
# Checking of the inputs happens in fake_run_qchem so there is no point to retest the inputs
# Check the output info that gets inserted in the DB
init_opt = self.get_task_collection().find_one({"task_label": "initial_opt"})
init_opt_final_mol = Molecule.from_dict(
init_opt["output"]["optimized_molecule"]
)
init_opt_final_e = init_opt["output"]["final_energy"]
# parse output file
act_init_opt_out = QCOutput(
os.path.join(test_tor_files, "initial_opt", "mol.qout")
)
act_init_opt_mol = act_init_opt_out.data["molecule_from_optimized_geometry"]
act_init_opt_final_e = act_init_opt_out.data["final_energy"]
np.testing.assert_equal(act_init_opt_mol.species, init_opt_final_mol.species)
np.testing.assert_allclose(
act_init_opt_mol.cart_coords, init_opt_final_mol.cart_coords, atol=0.0001
)
np.testing.assert_equal(act_init_opt_final_e, init_opt_final_e)
# Optimization of 0 torsion
opt_0 = self.get_task_collection().find_one({"task_label": "opt_0"})
opt_0_final_mol = Molecule.from_dict(opt_0["output"]["optimized_molecule"])
opt_0_final_e = opt_0["output"]["final_energy"]
# parse output file
act_opt_0_out = QCOutput(os.path.join(test_tor_files, "opt_0", "mol.qout"))
act_opt_0_mol = act_opt_0_out.data["molecule_from_optimized_geometry"]
act_opt_0_final_e = act_opt_0_out.data["final_energy"]
np.testing.assert_equal(act_opt_0_mol.species, opt_0_final_mol.species)
np.testing.assert_allclose(
act_opt_0_mol.cart_coords, opt_0_final_mol.cart_coords, atol=0.0001
)
np.testing.assert_equal(act_opt_0_final_e, opt_0_final_e)
# Optimization of 90 torsion
opt_90 = self.get_task_collection().find_one({"task_label": "opt_90"})
opt_90_final_mol = Molecule.from_dict(opt_90["output"]["optimized_molecule"])
opt_90_final_e = opt_90["output"]["final_energy"]
# parse output file
act_opt_90_out = QCOutput(os.path.join(test_tor_files, "opt_90", "mol.qout"))
act_opt_90_mol = act_opt_90_out.data["molecule_from_optimized_geometry"]
act_opt_90_final_e = act_opt_90_out.data["final_energy"]
np.testing.assert_equal(act_opt_90_mol.species, opt_90_final_mol.species)
np.testing.assert_allclose(
act_opt_90_mol.cart_coords, opt_90_final_mol.cart_coords, atol=0.0001
)
np.testing.assert_equal(act_opt_90_final_e, opt_90_final_e)
# Optimization of 180 torsion
opt_180 = self.get_task_collection().find_one({"task_label": "opt_180"})
opt_180_final_mol = Molecule.from_dict(opt_180["output"]["optimized_molecule"])
opt_180_final_e = opt_180["output"]["final_energy"]
# parse output file
act_opt_180_out = QCOutput(os.path.join(test_tor_files, "opt_180", "mol.qout"))
act_opt_180_mol = act_opt_180_out.data["molecule_from_optimized_geometry"]
act_opt_180_final_e = act_opt_180_out.data["final_energy"]
np.testing.assert_equal(act_opt_180_mol.species, opt_180_final_mol.species)
np.testing.assert_allclose(
act_opt_180_mol.cart_coords, opt_180_final_mol.cart_coords, atol=0.0001
)
np.testing.assert_equal(act_opt_180_final_e, opt_180_final_e)
"""
fin_len = x[0]
fin_angle = x[1]
useful_feature1 = fin_len + fin_angle**2
useful_feature2 = fin_angle + fin_len
return x + [useful_feature1, useful_feature2]
if __name__ == "__main__":
# Make a MissionControl object
mc = MissionControl(**db_info)
# Reset the launchpad and optimization db for this example
launchpad.reset(password=None, require_password=False)
mc.reset(hard=True)
# Configure the optimization db with MissionControl
mc.configure(wf_creator=wf_creator,
dimensions=x_dim,
acq="maximin",
predictor="GaussianProcessRegressor",
get_z=get_z)
# Run 30 workflows + optimization
launchpad.add_wf(wf_creator([100, 45.0, "dolphin fin"]))
rapidfire(launchpad, nlaunches=30)
# Examine and plot the optimization
plt = mc.plot(print_pareto=True)
plt.show()
def test_except_details_on_rerun(self):
rapidfire(self.lp, self.fworker, m_dir=MODULE_DIR)
self.assertEqual(os.getcwd(), MODULE_DIR)
self.lp.rerun_fw(1)
fw = self.lp.get_fw_by_id(1)
self.assertEqual(fw.spec['_exception_details'], self.error_test_dict)
def itest_dfpt_anaddb_ph(self, lp, fworker, tmpdir, input_scf_phonon_gan_low, db_data):
"""
Simple test of DteFWWorkflow with autoparal True and False.
Skips dte permutations.
"""
dfpt_inputs = dfpt_from_gsinput(input_scf_phonon_gan_low, ph_ngqpt=[2, 2, 2], do_ddk=True, do_dde=True,
do_strain=True, do_dte=False,
ddk_tol = {"tolwfr": 1.0e-16}, dde_tol = {"tolvrs": 1.0e-7},
strain_tol={"tolvrs": 1.0e-7}, ph_tol={"tolvrs": 1.0e-7})
wf = DfptFWWorkflow(input_scf_phonon_gan_low, ddk_inp = dfpt_inputs.filter_by_tags(DDK),
dde_inp = dfpt_inputs.filter_by_tags(DDE), strain_inp=dfpt_inputs.filter_by_tags(STRAIN),
ph_inp = dfpt_inputs.filter_by_tags(PH_Q_PERT), dte_inp = dfpt_inputs.filter_by_tags(DTE),
nscf_inp=dfpt_inputs.filter_by_tags(NSCF),initialization_info={"kppa": 100},
autoparal=False)
wf.add_anaddb_dfpt_fw(input_scf_phonon_gan_low.structure, ph_ngqpt=[2, 2, 2], nqsmall=2, ndivsm=3)
wf.add_mongoengine_db_insertion(db_data)
wf.add_final_cleanup(["WFK"])
scf_fw_id = wf.scf_fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_fw_id = old_new[scf_fw_id]
rapidfire(lp, fworker, m_dir=str(tmpdir))
wf = lp.get_wf_by_fw_id(scf_fw_id)
assert wf.state == "COMPLETED"
scf_task = load_abitask(get_fw_by_task_index(wf, "scf", index=1))
# check the save in the DB
from abiflows.database.mongoengine.abinit_results import DfptResult
with db_data.switch_collection(DfptResult) as DteResult:
results = DteResult.objects()
assert len(results) == 1
r = results[0]
assert r.abinit_input.structure.to_mgobj() == input_scf_phonon_gan_low.structure
assert r.abinit_output.structure.to_mgobj() == input_scf_phonon_gan_low.structure
assert r.abinit_input.ecut == input_scf_phonon_gan_low['ecut']
assert r.abinit_input.kppa == 100
nptu.assert_array_equal(r.abinit_input.gs_input.to_mgobj()['ngkpt'], input_scf_phonon_gan_low['ngkpt'])
ana_task = load_abitask(get_fw_by_task_index(wf, "anaddb", index=None))
with tempfile.NamedTemporaryFile(mode="wb") as db_file:
db_file.write(r.abinit_output.anaddb_nc.read())
db_file.seek(0)
assert filecmp.cmp(ana_task.anaddb_nc_path, db_file.name)
mrgddb_task = load_abitask(get_fw_by_task_index(wf, "mrgddb", index=None))
with tempfile.NamedTemporaryFile(mode="wb") as db_file:
db_file.write(r.abinit_output.ddb.read())
db_file.seek(0)
assert filecmp.cmp(mrgddb_task.merged_ddb_path, db_file.name)
if self.check_numerical_values:
with scf_task.open_gsr() as gsr:
assert gsr.energy == pytest.approx(-680.402255069, rel=0.005)
ana_task = load_abitask(get_fw_by_task_index(wf, "anaddb", index=None))
with ana_task.open_anaddbnc() as ananc:
assert float(ananc.eps0[0,0]) == pytest.approx(64.8276774889143, rel=0.15)
e = ananc.elastic_data
if has_abinit("8.9.3"):
assert float(e.elastic_relaxed[0,0,0,0]) == pytest.approx(41.230540749230556, rel=0.15)
return Workflow([firework1])
# An optional function which returns extra information 'z' from unique vector 'x'
def get_z(x):
return [x[0] * 2, x[2]**3]
# how an example custom optimization function could be used
# replace the code inside example_predictor with your favorite optimizer
def example_predictor(X_tot, y, X_space_total):
# custom optimizer code goes here
return random.choice(X_space_total)
if __name__ == "__main__":
TESTDB_NAME = 'turboworks'
launchpad = LaunchPad(name=TESTDB_NAME)
launchpad.reset(password=None, require_password=False)
launchpad.add_wf(wf_creator([1, 1, 2, "red"], launchpad, 3, my_kwarg=1))
# if n_launches > 24 for this particular example, the search space will be exhausted and OptTask will throw
# an exception
rapidfire(launchpad, nlaunches=25, sleep_time=0)
# tear down database
# launchpad.connection.drop_database(TESTDB_NAME)
"""
This code is described in the Dynamic Workflow tutorial, https://materialsproject.github.io/fireworks/dynamic_wf_tutorial.html
"""
from fireworks import ScriptTask
from fireworks.core.firework import Firework, Workflow
from fireworks.core.launchpad import LaunchPad
from fireworks.core.rocket_launcher import rapidfire
from fw_tutorials.dynamic_wf.printjob_task import PrintJobTask
if __name__ == "__main__":
# set up the LaunchPad and reset it
launchpad = LaunchPad()
# launchpad.reset('', require_password=False)
# create the Workflow that passes job info
fw1 = Firework([ScriptTask.from_str('echo "This is the first FireWork"')],
spec={"_pass_job_info": True},
fw_id=1)
fw2 = Firework([PrintJobTask()], parents=[fw1], fw_id=2)
wf = Workflow([fw1, fw2])
# store workflow and launch it locally
launchpad.add_wf(wf)
rapidfire(launchpad)
def rapid(dummy):
lpad = create_launchpad(LOCAL_DB_CONFIG)
rapidfire(lpad, FWorker(), nlaunches=28000)