def add_wf_metadata(original_wf, structure):
"""
Adds structure metadata to a workflow
Args:
original_wf: (Workflow)
structure: (Structure) the structure being run by this workflow
Returns:
"""
original_wf.metadata["structure"] = structure.as_dict()
original_wf.metadata.update(get_meta_from_structure(structure))
return update_wf(original_wf)
def add_bandgap_check(original_wf, check_bandgap_params=None, fw_name_constraint=None):
"""
Every FireWork that runs VASP has a CheckStability task afterward. This
allows defusing jobs that are not stable. In practice, you might want
to set the fw_name_constraint so that the stability is only checked at the
beginning of the workflow
Args:
original_wf (Workflow)
check_bandgap_params (dict): a **kwargs** style dict of params
fw_name_constraint (str) - Only apply changes to FWs where fw_name contains this substring.
"""
check_bandgap_params = check_bandgap_params or {}
for idx_fw, idx_t in get_fws_and_tasks(original_wf, fw_name_constraint=fw_name_constraint,
task_name_constraint="DbTask"):
original_wf.fws[idx_fw].spec["_tasks"].append(CheckBandgap(**check_bandgap_params).to_dict())
return update_wf(original_wf)
def add_priority(original_wf, root_priority, child_priority=None):
"""
Adds priority to a workflow
Args:
original_wf (Workflow): original WF
root_priority (int): priority of first (root) job(s)
child_priority(int): priority of all child jobs. Defaults to
root_priority
Returns:
(Workflow) priority-decorated workflow
"""
child_priority = child_priority or root_priority
root_fw_ids = original_wf.root_fw_ids
for fw in original_wf.fws:
if fw.fw_id in root_fw_ids:
fw.spec["_priority"] = root_priority
else:
fw.spec["_priority"] = child_priority
return update_wf(original_wf)