def get_fw_by_id(self, dbname, fw_id):
"""
Given a Firework id, give back a Firework object
:param fw_id: Firework id (int)
:return: Firework object
"""
return Firework.from_dict(self.get_fw_dict_by_id(fw_id))
def from_dict(cls, m_dict):
"""
Return Workflow from its dict representation.
Args:
m_dict (dict): either a Workflow dict or a Firework dict
Returns:
SwarmFlow
"""
if 'fws' in m_dict:
created_on = m_dict.get('created_on')
updated_on = m_dict.get('updated_on')
return SwarmFlow([Firework.from_dict(f) for f in m_dict['fws']],
Workflow.Links.from_dict(m_dict['links']), m_dict.get('name'),
m_dict['metadata'], created_on, updated_on)
else:
return SwarmFlow.from_Firework(Firework.from_dict(m_dict))
def partial_fw(self):
if not self._fw:
fields = list(self.db_fields) + list(self.db_launch_fields)
data = self._fwc.find_one({'fw_id': self.fw_id}, projection=fields)
launch_data = {} # move some data to separate launch dict
for key in self.db_launch_fields:
launch_data[key] = data[key]
del data[key]
self._lids = launch_data
self._fw = Firework.from_dict(data)
return self._fw
def _find_fw_structure(firework):
"""
Look for the final geometry in the spec/tasks of a Firework.
Args:
firework (Firework): Firework in which to look for the geometry.
Returns:
Last specified geometry in the Firework and its parents.
"""
structure = None
if "final_geometry" in firework.spec:
structure = firework.spec["final_geometry"]
else:
for t in firework.tasks:
if "WriteVaspFromIOSet" in t["_fw_name"]:
try:
structure = t["structure"]
break
except KeyError:
pass
try:
structure = t["vasp_input_set"].structure
break
except TypeError:
pass
except AttributeError:
pass
try:
structure = _find_fw_structure(
Firework.from_dict(t["parents"])
)
except KeyError:
pass
if issubclass(structure.__class__, Structure):
return structure
else:
raise ValueError("Failed to extract structure from Firework.")
def get_fw_by_id(self, fw_id):
"""
Given a Firework id, give back a Firework object
:param fw_id: Firework id (int)
:return: Firework object
"""
fw_dict = self.fireworks.find_one({'fw_id': fw_id})
if not fw_dict:
raise ValueError('No Firework exists with id: {}'.format(fw_id))
# recreate launches from the launch collection
fw_dict['launches'] = list(self.launches.find(
{'launch_id': {"$in": fw_dict['launches']}}))
fw_dict['archived_launches'] = list(self.launches.find(
{'launch_id': {"$in": fw_dict['archived_launches']}}))
return Firework.from_dict(fw_dict)
