def run_task(self, fw_spec):
prev_dir = get_loc(fw_spec['prev_vasp_dir'])
if '$ALL' in self.files:
self.files = os.listdir(prev_dir)
for file in self.files:
prev_filename = last_relax(os.path.join(prev_dir, file))
dest_file = 'POSCAR' if file == 'CONTCAR' and self.use_contcar else file
if prev_filename.endswith('.gz'):
dest_file += '.gz'
print 'COPYING', prev_filename, dest_file
if self.missing_CHGCAR_OK and 'CHGCAR' in dest_file and not os.path.exists(
zpath(prev_filename)):
print 'Skipping missing CHGCAR'
else:
shutil.copy2(prev_filename, dest_file)
if '.gz' in dest_file:
# unzip dest file
f = gzip.open(dest_file, 'rb')
file_content = f.read()
with open(dest_file[0:-3], 'wb') as f_out:
f_out.writelines(file_content)
f.close()
os.remove(dest_file)
return FWAction(stored_data={'copied_files': self.files})
def run_task(self, fw_spec):
prev_dir = get_loc(fw_spec['prev_vasp_dir'])
if '$ALL' in self.files:
self.files = os.listdir(prev_dir)
for file in self.files:
prev_filename = last_relax(os.path.join(prev_dir, file))
dest_file = 'POSCAR' if file == 'CONTCAR' and self.use_contcar else file
if prev_filename.endswith('.gz'):
dest_file += '.gz'
print 'COPYING', prev_filename, dest_file
if self.missing_CHGCAR_OK and 'CHGCAR' in dest_file and not os.path.exists(zpath(prev_filename)):
print 'Skipping missing CHGCAR'
else:
shutil.copy2(prev_filename, dest_file)
if '.gz' in dest_file:
# unzip dest file
f = gzip.open(dest_file, 'rb')
file_content = f.read()
with open(dest_file[0:-3], 'wb') as f_out:
f_out.writelines(file_content)
f.close()
os.remove(dest_file)
return FWAction(stored_data={'copied_files': self.files})
def run_task(self, fw_spec):
prev_dir = get_loc(fw_spec['prev_vasp_dir'])
if '$ALL' in self.files:
self.files = os.listdir(prev_dir)
for file in self.files:
prev_filename = last_relax(os.path.join(prev_dir, file))
dest_file = 'POSCAR' if file == 'CONTCAR' and self.use_contcar else file
print 'COPYING', prev_filename, dest_file
shutil.copy2(prev_filename, dest_file)
return FWAction(stored_data={'copied_files': self.files})
def run_task(self, fw_spec):
prev_dir = get_loc(fw_spec['prev_vasp_dir'])
if '$ALL' in self.files:
self.files = os.listdir(prev_dir)
for file in self.files:
prev_filename = last_relax(os.path.join(prev_dir, file))
dest_file = 'POSCAR' if file == 'CONTCAR' and self.use_contcar else file
print 'COPYING', prev_filename, dest_file
shutil.copy2(prev_filename, dest_file)
return FWAction(stored_data={'copied_files': self.files})
def run_task(self, fw_spec):
if '_fizzled_parents' in fw_spec and not 'prev_vasp_dir' in fw_spec:
prev_dir = get_loc(
fw_spec['_fizzled_parents'][0]['launches'][0]['launch_dir'])
update_spec = {} # add this later when creating new FW
fizzled_parent = True
parse_dos = False
else:
prev_dir = get_loc(fw_spec['prev_vasp_dir'])
update_spec = {
'prev_vasp_dir': prev_dir,
'prev_task_type': fw_spec['prev_task_type'],
'run_tags': fw_spec['run_tags'],
'parameters': fw_spec.get('parameters')
}
fizzled_parent = False
parse_dos = 'Uniform' in fw_spec['prev_task_type']
if 'run_tags' in fw_spec:
self.additional_fields['run_tags'] = fw_spec['run_tags']
else:
self.additional_fields['run_tags'] = fw_spec['_fizzled_parents'][
0]['spec']['run_tags']
if MOVE_TO_GARDEN_DEV:
prev_dir = move_to_garden(prev_dir, prod=False)
elif MOVE_TO_GARDEN_PROD:
prev_dir = move_to_garden(prev_dir, prod=True)
# get the directory containing the db file
db_dir = os.environ['DB_LOC']
db_path = os.path.join(db_dir, 'tasks_db.json')
logging.basicConfig(level=logging.INFO)
logger = logging.getLogger('MPVaspDrone')
logger.setLevel(logging.INFO)
sh = logging.StreamHandler(stream=sys.stdout)
sh.setLevel(getattr(logging, 'INFO'))
logger.addHandler(sh)
with open(db_path) as f:
db_creds = json.load(f)
drone = MPVaspDrone(host=db_creds['host'],
port=db_creds['port'],
database=db_creds['database'],
user=db_creds['admin_user'],
password=db_creds['admin_password'],
collection=db_creds['collection'],
parse_dos=parse_dos,
additional_fields=self.additional_fields,
update_duplicates=self.update_duplicates)
t_id, d = drone.assimilate(
prev_dir, launches_coll=LaunchPad.auto_load().launches)
mpsnl = d['snl_final'] if 'snl_final' in d else d['snl']
snlgroup_id = d['snlgroup_id_final'] if 'snlgroup_id_final' in d else d[
'snlgroup_id']
update_spec.update({'mpsnl': mpsnl, 'snlgroup_id': snlgroup_id})
print 'ENTERED task id:', t_id
stored_data = {'task_id': t_id}
if d['state'] == 'successful':
update_spec['analysis'] = d['analysis']
update_spec['output'] = d['output']
update_spec['vasp'] = {
'incar': d['calculations'][-1]['input']['incar'],
'kpoints': d['calculations'][-1]['input']['kpoints']
}
update_spec["task_id"] = t_id
return FWAction(stored_data=stored_data, update_spec=update_spec)
# not successful - first test to see if UnconvergedHandler is needed
if not fizzled_parent:
unconverged_tag = 'unconverged_handler--{}'.format(
fw_spec['prev_task_type'])
output_dir = last_relax(os.path.join(prev_dir, 'vasprun.xml'))
ueh = UnconvergedErrorHandler(output_filename=output_dir)
# TODO: make this a little more flexible
if ueh.check() and unconverged_tag not in fw_spec['run_tags']:
print 'Unconverged run! Creating dynamic FW...'
spec = {
'prev_vasp_dir': prev_dir,
'prev_task_type': fw_spec['task_type'],
'mpsnl': mpsnl,
'snlgroup_id': snlgroup_id,
'task_type': fw_spec['prev_task_type'],
'run_tags': list(fw_spec['run_tags']),
'parameters': fw_spec.get('parameters'),
'_dupefinder': DupeFinderVasp().to_dict(),
'_priority': fw_spec['_priority']
}
# Pass elastic tensor spec
if 'deformation_matrix' in fw_spec.keys():
spec['deformation_matrix'] = fw_spec['deformation_matrix']
spec['original_task_id'] = fw_spec['original_task_id']
snl = StructureNL.from_dict(spec['mpsnl'])
spec['run_tags'].append(unconverged_tag)
spec['_queueadapter'] = QA_VASP
fws = []
connections = {}
f = Composition(snl.structure.composition.reduced_formula
).alphabetical_formula
fws.append(
Firework([
VaspCopyTask({
'files': [
'INCAR', 'KPOINTS', 'POSCAR', 'POTCAR',
'CONTCAR'
],
'use_CONTCAR':
False
}),
SetupUnconvergedHandlerTask(),
get_custodian_task(spec)
],
spec,
name=get_slug(f + '--' + spec['task_type']),
fw_id=-2))
spec = {
'task_type': 'VASP db insertion',
'_allow_fizzled_parents': True,
'_priority': fw_spec['_priority'],
'_queueadapter': QA_DB,
'run_tags': list(fw_spec['run_tags'])
}
if 'deformation_matrix' in fw_spec.keys():
spec['deformation_matrix'] = fw_spec['deformation_matrix']
spec['original_task_id'] = fw_spec['original_task_id']
spec['run_tags'].append(unconverged_tag)
fws.append(
Firework([VaspToDBTask()],
spec,
name=get_slug(f + '--' + spec['task_type']),
fw_id=-1))
connections[-2] = -1
wf = Workflow(fws, connections)
return FWAction(detours=wf)
# not successful and not due to convergence problem - FIZZLE
raise ValueError("DB insertion successful, but don't know how to \
fix this Firework! Can't continue with workflow...")
def run_task(self, fw_spec):
if '_fizzled_parents' in fw_spec and not 'prev_vasp_dir' in fw_spec:
prev_dir = get_loc(fw_spec['_fizzled_parents'][0]['launches'][0]['launch_dir'])
update_spec = {} # add this later when creating new FW
fizzled_parent = True
parse_dos = False
else:
prev_dir = get_loc(fw_spec['prev_vasp_dir'])
update_spec = {'prev_vasp_dir': prev_dir,
'prev_task_type': fw_spec['prev_task_type'],
'run_tags': fw_spec['run_tags'], 'parameters': fw_spec.get('parameters')}
fizzled_parent = False
parse_dos = 'Uniform' in fw_spec['prev_task_type']
if 'run_tags' in fw_spec:
self.additional_fields['run_tags'] = fw_spec['run_tags']
else:
self.additional_fields['run_tags'] = fw_spec['_fizzled_parents'][0]['spec']['run_tags']
if MOVE_TO_GARDEN_DEV:
prev_dir = move_to_garden(prev_dir, prod=False)
elif MOVE_TO_GARDEN_PROD:
prev_dir = move_to_garden(prev_dir, prod=True)
# get the directory containing the db file
db_dir = os.environ['DB_LOC']
db_path = os.path.join(db_dir, 'tasks_db.json')
logging.basicConfig(level=logging.INFO)
logger = logging.getLogger('MPVaspDrone')
logger.setLevel(logging.INFO)
sh = logging.StreamHandler(stream=sys.stdout)
sh.setLevel(getattr(logging, 'INFO'))
logger.addHandler(sh)
with open(db_path) as f:
db_creds = json.load(f)
drone = MPVaspDrone(
host=db_creds['host'], port=db_creds['port'],
database=db_creds['database'], user=db_creds['admin_user'],
password=db_creds['admin_password'],
collection=db_creds['collection'], parse_dos=parse_dos,
additional_fields=self.additional_fields,
update_duplicates=self.update_duplicates)
t_id, d = drone.assimilate(prev_dir, launches_coll=LaunchPad.auto_load().launches)
mpsnl = d['snl_final'] if 'snl_final' in d else d['snl']
snlgroup_id = d['snlgroup_id_final'] if 'snlgroup_id_final' in d else d['snlgroup_id']
update_spec.update({'mpsnl': mpsnl, 'snlgroup_id': snlgroup_id})
print 'ENTERED task id:', t_id
stored_data = {'task_id': t_id}
if d['state'] == 'successful':
update_spec['analysis'] = d['analysis']
update_spec['output'] = d['output']
return FWAction(stored_data=stored_data, update_spec=update_spec)
# not successful - first test to see if UnconvergedHandler is needed
if not fizzled_parent:
unconverged_tag = 'unconverged_handler--{}'.format(fw_spec['prev_task_type'])
output_dir = last_relax(os.path.join(prev_dir, 'vasprun.xml'))
ueh = UnconvergedErrorHandler(output_filename=output_dir)
if ueh.check() and unconverged_tag not in fw_spec['run_tags']:
print 'Unconverged run! Creating dynamic FW...'
spec = {'prev_vasp_dir': prev_dir,
'prev_task_type': fw_spec['task_type'],
'mpsnl': mpsnl, 'snlgroup_id': snlgroup_id,
'task_type': fw_spec['prev_task_type'],
'run_tags': list(fw_spec['run_tags']),
'parameters': fw_spec.get('parameters'),
'_dupefinder': DupeFinderVasp().to_dict(),
'_priority': fw_spec['_priority']}
snl = StructureNL.from_dict(spec['mpsnl'])
spec['run_tags'].append(unconverged_tag)
spec['_queueadapter'] = QA_VASP
fws = []
connections = {}
f = Composition.from_formula(
snl.structure.composition.reduced_formula).alphabetical_formula
fws.append(FireWork(
[VaspCopyTask({'files': ['INCAR', 'KPOINTS', 'POSCAR', 'POTCAR', 'CONTCAR'],
'use_CONTCAR': False}), SetupUnconvergedHandlerTask(),
get_custodian_task(spec)], spec, name=get_slug(f + '--' + spec['task_type']),
fw_id=-2))
spec = {'task_type': 'VASP db insertion', '_allow_fizzled_parents': True,
'_priority': fw_spec['_priority'], '_queueadapter': QA_DB,
'run_tags': list(fw_spec['run_tags'])}
spec['run_tags'].append(unconverged_tag)
fws.append(
FireWork([VaspToDBTask()], spec, name=get_slug(f + '--' + spec['task_type']),
fw_id=-1))
connections[-2] = -1
wf = Workflow(fws, connections)
return FWAction(detours=wf)
# not successful and not due to convergence problem - FIZZLE
raise ValueError("DB insertion successful, but don't know how to fix this FireWork! Can't continue with workflow...")
