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 itest_scf(self, lp, fworker, fwp, tmpdir, benchmark_input_scf):
wf = InputFWWorkflow(benchmark_input_scf, task_type=ScfFWTask)
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
assert match_results(fw, t0)
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 itest_scf(self, lp, fworker, fwp, tmpdir, benchmark_input_scf):
wf = InputFWWorkflow(benchmark_input_scf, task_type=ScfFWTask)
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
assert match_results(fw, t0)
def itest_run(self, lp, fworker, tmpdir, input_scf_si_low):
wf = InputFWWorkflow(input_scf_si_low, task_type=ScfFWTask)
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"
def itest_scf_not_converged(self, lp, fworker, fwp, tmpdir,
benchmark_input_scf):
old_cwd = os.getcwd()
benchmark_input_scf.set_vars(nstep=4)
wf = InputFWWorkflow(benchmark_input_scf, task_type=ScfFWTask)
scf_fw_id = wf.fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_fw_id = old_new[scf_fw_id]
while lp.run_exists(fworker):
rapidfire(lp, fworker, m_dir=str(tmpdir))
wf = lp.get_wf_by_fw_id(scf_fw_id)
assert wf.state == "COMPLETED"
num_restarts_fw = wf.fws[-1].tasks[0].restart_info.num_restarts
# 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()
# go to the main dir (to have the abipy configuration files)
os.chdir(old_cwd)
# Run t0, and check status
t0 = work[0]
assert flow.make_scheduler().start() == 0
num_restarts_abiflow = t0.num_restarts
assert num_restarts_fw == num_restarts_abiflow
assert match_results(lp.get_wf_by_fw_id(scf_fw_id).fws[-1], t0)
def itest_scf_not_converged(self, lp, fworker, fwp, tmpdir, benchmark_input_scf):
old_cwd = os.getcwd()
benchmark_input_scf.set_vars(nstep=4)
wf = InputFWWorkflow(benchmark_input_scf, task_type=ScfFWTask)
scf_fw_id = wf.fw.fw_id
old_new = wf.add_to_db(lpad=lp)
scf_fw_id = old_new[scf_fw_id]
while lp.run_exists(fworker):
rapidfire(lp, fworker, m_dir=str(tmpdir))
wf = lp.get_wf_by_fw_id(scf_fw_id)
assert wf.state == "COMPLETED"
num_restarts_fw = wf.fws[-1].tasks[0].restart_info.num_restarts
# 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()
# go to the main dir (to have the abipy configuration files)
os.chdir(old_cwd)
# Run t0, and check status
t0 = work[0]
assert flow.make_scheduler().start() == 0
num_restarts_abiflow = t0.num_restarts
assert num_restarts_fw == num_restarts_abiflow
assert match_results(lp.get_wf_by_fw_id(scf_fw_id).fws[-1], t0)
def itest_not_converged(self, lp, fworker, tmpdir, input_scf_si_low):
input_scf_si_low.set_vars(nstep=5)
wf = InputFWWorkflow(input_scf_si_low, task_type=ScfFWTask)
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), nlaunches=1)
fw = lp.get_fw_by_id(scf_fw_id)
assert fw.state == "COMPLETED"
launch = fw.launches[-1]
assert any(event['@class'] == 'ScfConvergenceWarning' for event in launch.action.stored_data['events'])
links = lp.get_wf_by_fw_id(scf_fw_id).links
assert scf_fw_id in links
fw_child_id = links[scf_fw_id][0]
fw_child = lp.get_fw_by_id(fw_child_id)
assert fw_child.state == "READY"
rapidfire(lp, fworker, m_dir=str(tmpdir), nlaunches=1)
fw_child = lp.get_fw_by_id(scf_fw_id)
assert fw_child.state == "COMPLETED"
# check that the new fw didn't generate further fws
assert fw_child not in lp.get_wf_by_fw_id(scf_fw_id).links
