def evaluator(self,
username,
basedir,
queue,
walltime,
ppn,
features=None):
while True:
# 1. Get actives no evaluated
ane = self.actives_no_evaluated
if len(ane) > 0:
print("Candidates to be evaluated: %d" % len(ane))
else:
print("No candidates to be evaluated")
# 2. Get jobs in queue
jobs = get_jobs(username)
jobnames = [jobs[x]['Job_Name'] for x in jobs]
check = False
for entry_id in ane:
if str(entry_id) not in jobnames:
check = True
else:
jobids = [
jobs[x]['Job_Id'] for x in jobs
if jobs[x]['Job_Name'] == str(entry_id)
]
for jobid in jobids:
check = True
if jobs[jobid]['job_state'] != 'C':
check = False
break
to_submit = False
if check:
to_submit = True
if not os.path.isdir(basedir + os.sep + str(entry_id)):
self.prepare_folder(entry_id,
workdir=basedir,
source_dir=basedir)
elif os.path.isfile(basedir + os.sep + str(entry_id) +
os.sep + 'COMPLETE'):
abinitout = self.get_final_abinit_out(basedir +
os.sep +
str(entry_id))
if abinitout is not None:
abo = AbinitOutput(abinitout)
# check if finished
if abo.is_finished:
# Collect results
self.collect(entry_id, basedir)
to_submit = False
if to_submit:
self.submit(entry_id, basedir, queue, walltime, ppn,
features)
print('Sleeping for 10 minutes')
time.sleep(600)
db_settings['name'] = args.dbname[idb]
pcdb = pychemia.db.get_database(db_settings)
popu = pychemia.population.NonCollinearMagMoms(
pcdb, source_dir=args.source_dir[idb])
print('Number of candidates evaluated: %d' %
len(popu.actives_evaluated))
print('Number of candidates not evaluated: %d' %
len(popu.actives_no_evaluated))
to_compute = popu.actives_no_evaluated
print('Candidates to compute:')
for ijob in to_compute:
print(ijob)
jobs = get_jobs(args.pbs_user)
jobnames = [jobs[x]['Job_Name'] for x in jobs]
source_dir = args.source_dir[idb]
for ijob in to_compute:
if str(ijob) not in jobnames:
data_collected = popu.collect_data(ijob,
workdir=source_dir +
os.sep + str(ijob))
if not data_collected:
print('Preparing and submitting job: %s' % str(ijob))
popu.prepare_folder(ijob,
workdir=source_dir + os.sep +
str(ijob))
pbs = pychemia.runner.PBSRunner(source_dir + os.sep +
for idb in range(len(args.dbname)):
print('DATABASE: %s' % args.dbname[idb])
db_settings['name'] = args.dbname[idb]
pcdb = pychemia.db.get_database(db_settings)
popu = pychemia.population.NonCollinearMagMoms(pcdb, source_dir=args.source_dir[idb])
print('Number of candidates evaluated: %d' % len(popu.actives_evaluated))
print('Number of candidates not evaluated: %d' % len(popu.actives_no_evaluated))
to_compute = popu.actives_no_evaluated
print('Candidates to compute:')
for ijob in to_compute:
print(ijob)
current_jobs = get_jobs(args.pbs_user)
source_dir = args.source_dir[idb]
for ijob in to_compute:
if str(ijob) not in current_jobs:
data_collected = popu.collect_data(ijob, workdir=source_dir + os.sep + str(ijob))
if not data_collected:
print('Preparing and submitting job: %s' % str(ijob))
popu.prepare_folder(ijob, workdir=source_dir + os.sep + str(ijob))
pbs = pychemia.runner.PBSRunner(source_dir + os.sep + str(ijob))
pbs.initialize(ppn=args.pbs_ppn, walltime=[args.pbs_nhours, 0, 0], mail=args.pbs_mail,
queue=args.pbs_queue)
pbs.set_template(source_dir+os.sep+'template.pbs')
pbs.write_pbs()
pbs.submit()