def submit_new_workflow(self):
# finds a submitted job, creates a workflow, and submits it to FireWorks
job = self.jobs.find_and_modify({'state': 'SUBMITTED'},
{'$set': {
'state': 'WAITING'
}})
if job:
submission_id = job['submission_id']
try:
if 'snl_id' in job:
snl = MPStructureNL.from_dict(job)
else:
snl = StructureNL.from_dict(job)
if len(snl.structure.sites) > SubmissionProcessor.MAX_SITES:
self.sma.update_state(submission_id, 'REJECTED',
'too many sites', {})
print 'REJECTED WORKFLOW FOR {} - too many sites ({})'.format(
snl.structure.formula, len(snl.structure.sites))
elif not job['is_valid']:
self.sma.update_state(
submission_id, 'REJECTED',
'invalid structure (atoms too close)', {})
print 'REJECTED WORKFLOW FOR {} - invalid structure'.format(
snl.structure.formula)
elif len(set(NO_POTCARS) & set(job['elements'])) > 0:
self.sma.update_state(submission_id, 'REJECTED',
'invalid structure (no POTCAR)', {})
print 'REJECTED WORKFLOW FOR {} - invalid element (No POTCAR)'.format(
snl.structure.formula)
elif not job['is_ordered']:
self.sma.update_state(submission_id, 'REJECTED',
'invalid structure (disordered)', {})
print 'REJECTED WORKFLOW FOR {} - invalid structure'.format(
snl.structure.formula)
else:
snl.data['_materialsproject'] = snl.data.get(
'_materialsproject', {})
snl.data['_materialsproject'][
'submission_id'] = submission_id
# create a workflow
if "Elasticity" in snl.projects:
wf = snl_to_wf_elastic(snl, job['parameters'])
else:
wf = snl_to_wf(snl, job['parameters'])
self.launchpad.add_wf(wf)
print 'ADDED WORKFLOW FOR {}'.format(snl.structure.formula)
except:
self.jobs.find_and_modify({'submission_id': submission_id},
{'$set': {
'state': 'ERROR'
}})
traceback.print_exc()
return submission_id
def submit_new_workflow(self):
# finds a submitted job, creates a workflow, and submits it to FireWorks
job = self.jobs.find_and_modify({'state': 'SUBMITTED'}, {'$set': {'state': 'WAITING'}})
if job:
submission_id = job['submission_id']
try:
if 'snl_id' in job:
snl = MPStructureNL.from_dict(job)
else:
snl = StructureNL.from_dict(job)
if len(snl.structure.sites) > SubmissionProcessor.MAX_SITES:
self.sma.update_state(submission_id, 'REJECTED', 'too many sites', {})
print 'REJECTED WORKFLOW FOR {} - too many sites ({})'.format(
snl.structure.formula, len(snl.structure.sites))
elif not job['is_valid']:
self.sma.update_state(submission_id, 'REJECTED',
'invalid structure (atoms too close)', {})
print 'REJECTED WORKFLOW FOR {} - invalid structure'.format(
snl.structure.formula)
elif len(set(NO_POTCARS) & set(job['elements'])) > 0:
self.sma.update_state(submission_id, 'REJECTED',
'invalid structure (no POTCAR)', {})
print 'REJECTED WORKFLOW FOR {} - invalid element (No POTCAR)'.format(
snl.structure.formula)
elif not job['is_ordered']:
self.sma.update_state(submission_id, 'REJECTED',
'invalid structure (disordered)', {})
print 'REJECTED WORKFLOW FOR {} - invalid structure'.format(
snl.structure.formula)
else:
snl.data['_materialsproject'] = snl.data.get('_materialsproject', {})
snl.data['_materialsproject']['submission_id'] = submission_id
# create a workflow
if "Elasticity" in snl.projects:
from mpworks.workflows.snl_to_wf_phonon import snl_to_wf_phonon
wf=snl_to_wf_phonon(snl, job['parameters'])
else:
wf = snl_to_wf(snl, job['parameters'])
self.launchpad.add_wf(wf)
print 'ADDED WORKFLOW FOR {}'.format(snl.structure.formula)
except:
self.jobs.find_and_modify({'submission_id': submission_id},
{'$set': {'state': 'ERROR'}})
traceback.print_exc()
return submission_id
def submit_new_workflow(self):
# finds a submitted job, creates a workflow, and submits it to FireWorks
job = self.jobs.find_and_modify({'state': 'submitted'}, {'$set': {'state': 'waiting'}})
if job:
submission_id = job['submission_id']
try:
snl = StructureNL.from_dict(job)
snl.data['_materialsproject'] = snl.data.get('_materialsproject', {})
snl.data['_materialsproject']['submission_id'] = submission_id
# create a workflow
wf = snl_to_wf(snl)
self.launchpad.add_wf(wf)
print 'ADDED WORKFLOW FOR {}'.format(snl.structure.formula)
except:
self.jobs.find_and_modify({'submission_id': submission_id}, {'$set': {'state': 'error'}})
traceback.print_exc()
return submission_id