Workflow References

build_nomad_workflow()

summary

Parameters:

Name	Type	Description	Default
workflow_metadata	dict[str, str]	description. Defaults to {}.	{}
node_attributes	NodeAttributes	description. Defaults to {}.	{}
workflow_graph	DiGraph	description. Defaults to None.	None
write_to_yaml	bool	description. Defaults to False.	False

Returns:

Type	Description
DiGraph	nx.DiGraph: description

nodes_to_graph()

Builds a workflow graph (nx.DiGraph) from a dictionary of node attributes as specified below.

Parameters:

Name	Type	Description	Default
node_attributes	dict[int, Any]	description	required

Returns:

Type	Description
DiGraph	nx.DiGraph: description

NodeAttributes

Bases: TypedDict

NodeAttributes represents the attributes of a node in the NOMAD workflow graph.

Attributes:

Name	Type	Description
name	str	A free-form string describing this node, which will be used as a label in the NOMAD workflow graph visualizer.
type	Literal['input', 'output', 'workflow', 'task', 'other']	Specifies the type of node. Must be one of the specified options. input: (meta)data taken as input for the entire workflow or a specific task. For simulations, often corresponds to a section within the archive (e.g., system, method). output: (meta)data produced as output for the entire workflow or a specific task. For simulations, often corresponds to a section within the archive (e.g., calculation). workflow: A node in the workflow which itself contains an internal (sub)workflow, that is recognized by NOMAD. Such nodes can be linked to existing workflows within NOMAD, providing functionalities within NOMAD's interactive workflow graphs. task: A node in the workflow which represents an individual task (i.e., no underlying workflow), that is recognized by NOMAD. other: A node in the workflow which represents either a (sub)workflow or individual task that is not supported by NOMAD.
entry_type	Literal['simulation']	Specifies the type of node in terms of tasks or workflows recognized by NOMAD. Functionally, this attribute is used to create default inputs and outputs that are required for properly creating the edge visualizations in the NOMAD GUI.
path_info	dict	Information for generating the NOMAD archive section paths (i.e., connections between nodes in terms of the NOMAD MetaInfo sections). upload_id (str): NOMAD PID for the upload, if exists. entry_id (str): NOMAD PID for the entry, if exists. mainfile_path (str): Local (relative to the native upload) path to the mainfile, including the mainfile name with extension. supersection_path (str): Archive path to the supersection, e.g., "run" or "workflow2/method". supersection_index (int): The relevant index for the supersection, if it is a repeating subsection. section_type (str): The name of the section for an input or output node, e.g., "system", "method", or "calculation". section_index (int): The relevant index for the section, if it is a repeating subsection. archive_path (str): Specifies the entire archive path to the section, e.g., "run/0/system/2".
inputs	list[dict]	A list of input nodes to be added to the graph with in_edges to the parent node. name (str): Will be set as the name for the input node created. path_info (dict): Path information for the input node created, as specified for the node attributes above.
outputs	list[dict]	A list of output nodes to be added to the graph with out_edges from the parent node. name (str): Will be set as the name for the output node created. path_info (dict): Path information for the output node created, as specified for the node attributes above.
in_edge_nodes	list[int]	A list of integers specifying the node keys which contain in-edges to this node.
out_edge_nodes	list[int]	A list of integers specifying the node keys which contain out-edges to this node.