예제 #1
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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)
예제 #2
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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)
예제 #3
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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)