# -*- coding: utf-8 -*-
###########################################################################
# Copyright (c), The AiiDA team. All rights reserved. #
# This file is part of the AiiDA code. #
# #
# The code is hosted on GitHub at https://github.com/aiidateam/aiida-core #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.aiida.net #
###########################################################################
""" provides functionality to create graphs of the AiiDa data providence,
*via* graphviz.
"""
import os
from types import MappingProxyType # pylint: disable=no-name-in-module,useless-suppression
from typing import TYPE_CHECKING, Optional
from graphviz import Digraph
from aiida import orm
from aiida.common import LinkType
from aiida.manage import get_manager
from aiida.orm.utils.links import LinkPair
from aiida.tools.graph.graph_traversers import traverse_graph
if TYPE_CHECKING:
from aiida.orm.implementation import StorageBackend
__all__ = ('Graph', 'default_link_styles', 'default_node_styles', 'pstate_node_styles', 'default_node_sublabels')
[docs]def default_link_styles(link_pair, add_label, add_type):
# type: (LinkPair, bool, bool) -> dict
"""map link_pair to a graphviz edge style
:param link_type: a LinkPair attribute
:type link_type: aiida.orm.utils.links.LinkPair
:param add_label: include link label
:type add_label: bool
:param add_type: include link type
:type add_type: bool
:rtype: dict
"""
style = {
LinkType.INPUT_CALC: {
'style': 'solid',
'color': '#000000' # black
},
LinkType.INPUT_WORK: {
'style': 'dashed',
'color': '#000000' # black
},
LinkType.CALL_CALC: {
'style': 'dotted',
'color': '#000000' # black
},
LinkType.CALL_WORK: {
'style': 'dotted',
'color': '#000000' # black
},
LinkType.CREATE: {
'style': 'solid',
'color': '#000000' # black
},
LinkType.RETURN: {
'style': 'dashed',
'color': '#000000' # black
}
}[link_pair.link_type]
if add_label and not add_type:
style['label'] = link_pair.link_label
elif add_type and not add_label:
style['label'] = link_pair.link_type.name
elif add_label and add_type:
style['label'] = f'{link_pair.link_type.name}\n{link_pair.link_label}'
return style
[docs]def default_node_styles(node):
"""map a node to a graphviz node style
:param node: the node to map
:type node: aiida.orm.nodes.node.Node
:rtype: dict
"""
class_node_type = node.class_node_type
try:
default = node.get_style_default()
except AttributeError:
default = {
'shape': 'ellipse',
'style': 'filled',
'fillcolor': '#8cd499ff', # green,
'penwidth': 0
}
node_type_map = {
'data.core.code.Code.': {
'shape': 'ellipse',
'style': 'filled',
'fillcolor': '#4ca4b9aa', # blue
'penwidth': 0
},
'process.calculation.calcjob.CalcJobNode.': {
'shape': 'rectangle',
'style': 'filled',
'fillcolor': '#de707fff', # red
'penwidth': 0
},
'process.calculation.calcfunction.CalcFunctionNode.': {
'shape': 'rectangle',
'style': 'filled',
'fillcolor': '#de707f77', # red
'penwidth': 0
},
'process.workflow.workchain.WorkChainNode.': {
'shape': 'rectangle',
'style': 'filled',
'fillcolor': '#e38851ff', # orange
'penwidth': 0
},
'process.workflow.workfunction.WorkFunctionNode.': {
'shape': 'rectangle',
'style': 'filled',
'fillcolor': '#e38851ff', # orange
'penwidth': 0
}
}
node_style = node_type_map.get(class_node_type, default)
return node_style
[docs]def pstate_node_styles(node):
"""map a process node to a graphviz node style
:param node: the node to map
:type node: aiida.orm.nodes.node.Node
:rtype: dict
"""
class_node_type = node.class_node_type
default = {'shape': 'rectangle', 'pencolor': 'black'}
process_map = {
'process.calculation.calcjob.CalcJobNode.': {
'shape': 'ellipse',
'style': 'filled',
'penwidth': 0,
'fillcolor': '#ffffffff'
},
'process.calculation.calcfunction.CalcFunctionNode.': {
'shape': 'ellipse',
'style': 'filled',
'penwidth': 0,
'fillcolor': '#ffffffff'
},
'process.workflow.workchain.WorkChainNode.': {
'shape': 'polygon',
'sides': '6',
'style': 'filled',
'penwidth': 0,
'fillcolor': '#ffffffff'
},
'process.workflow.workfunction.WorkFunctionNode.': {
'shape': 'polygon',
'sides': '6',
'style': 'filled',
'penwidth': 0,
'fillcolor': '#ffffffff'
}
}
node_style = process_map.get(class_node_type, default)
if isinstance(node, orm.ProcessNode):
# style process node, based on success/failure of process
if node.is_failed or node.is_excepted or node.is_killed:
node_style['fillcolor'] = '#de707fff' # red
elif node.is_finished_ok:
node_style['fillcolor'] = '#8cd499ff' # green
else:
# Note: this conditional will hit the states CREATED, WAITING and RUNNING
node_style['fillcolor'] = '#e38851ff' # orange
return node_style
_OVERRIDE_STYLES_DICT = {
'ignore_node': {
'color': 'lightgray',
'fillcolor': 'white',
'penwidth': 2,
},
'origin_node': {
'color': 'red',
'penwidth': 6,
},
}
[docs]def default_node_sublabels(node):
"""function mapping nodes to a sublabel
(e.g. specifying some attribute values)
:param node: the node to map
:type node: aiida.orm.nodes.node.Node
:rtype: str
"""
# pylint: disable=too-many-branches
class_node_type = node.class_node_type
if class_node_type == 'data.core.int.Int.':
sublabel = f"value: {node.get_attribute('value', '')}"
elif class_node_type == 'data.core.float.Float.':
sublabel = f"value: {node.get_attribute('value', '')}"
elif class_node_type == 'data.core.str.Str.':
sublabel = f"{node.get_attribute('value', '')}"
elif class_node_type == 'data.core.bool.Bool.':
sublabel = f"{node.get_attribute('value', '')}"
elif class_node_type == 'data.core.code.Code.':
sublabel = f'{os.path.basename(node.get_execname())}@{node.computer.label}'
elif class_node_type == 'data.core.singlefile.SinglefileData.':
sublabel = node.filename
elif class_node_type == 'data.core.remote.RemoteData.':
sublabel = f'@{node.computer.label}'
elif class_node_type == 'data.core.structure.StructureData.':
sublabel = node.get_formula()
elif class_node_type == 'data.core.cif.CifData.':
formulae = [str(f).replace(' ', '') for f in node.get_formulae() or []]
sg_numbers = [str(s) for s in node.get_spacegroup_numbers() or []]
sublabel_lines = []
if formulae:
sublabel_lines.append(', '.join(formulae))
if sg_numbers:
sublabel_lines.append(', '.join(sg_numbers))
sublabel = '; '.join(sublabel_lines)
elif class_node_type == 'data.core.upf.UpfData.':
sublabel = f"{node.get_attribute('element', '')}"
elif isinstance(node, orm.ProcessNode):
sublabel = []
if node.process_state is not None:
sublabel.append(f'State: {node.process_state.value}')
if node.exit_status is not None:
sublabel.append(f'Exit Code: {node.exit_status}')
sublabel = '\n'.join(sublabel)
else:
sublabel = node.get_description()
return sublabel
[docs]def get_node_id_label(node, id_type):
"""return an identifier str for the node """
if id_type == 'pk':
return node.pk
if id_type == 'uuid':
return node.uuid.split('-')[0]
if id_type == 'label':
return node.label
raise ValueError(f'node_id_type not recognised: {id_type}')
[docs]def _get_node_label(node, id_type='pk'):
"""return a label text of node and the return format is '<NodeType> (<id>)'."""
if isinstance(node, orm.Data):
label = f'{node.__class__.__name__} ({get_node_id_label(node, id_type)})'
elif isinstance(node, orm.ProcessNode):
label = '{} ({})'.format(
node.__class__.__name__ if node.process_label is None else node.process_label,
get_node_id_label(node, id_type)
)
else:
raise TypeError(f'Unknown type: {type(node)}')
return label
[docs]def _add_graphviz_node(
graph, node, node_style_func, node_sublabel_func, style_override=None, include_sublabels=True, id_type='pk'
):
"""create a node in the graph
The first line of the node text is always '<node.name> (<node.pk>)'.
Then, if ``include_sublabels=True``, subsequent lines are added,
which are node type dependant.
:param graph: the graphviz.Digraph to add the node to
:param node: the node to add
:type node: aiida.orm.nodes.node.Node
:param node_style_func: callable mapping a node instance to a dictionary defining the graphviz node style
:param node_sublabel_func: callable mapping a node instance to a sub-label for the node text
:param style_override: style dictionary, whose keys will override the final computed style
:type style_override: None or dict
:param include_sublabels: whether to include the sublabels for nodes
:type include_sublabels: bool
:param id_type: the type of identifier to use for node labels ('pk' or 'uuid')
:type id_type: str
nodes are styled based on the node type
For subclasses of Data, the ``class_node_type`` attribute is used
for mapping to type specific styles
For subclasses of ProcessNode, we choose styles to distinguish between
types, and also color the nodes for successful/failed processes
"""
# pylint: disable=too-many-arguments
node_style = node_style_func(node)
label_list = [_get_node_label(node, id_type)]
if include_sublabels:
sublabel = node_sublabel_func(node)
if sublabel:
label_list.append(sublabel)
node_style['label'] = '\n'.join(label_list)
if style_override is not None:
node_style.update(style_override)
# coerce node style values to strings, required by graphviz
node_style = {k: str(v) for k, v in node_style.items()}
return graph.node(f'N{node.pk}', **node_style)
[docs]def _add_graphviz_edge(graph, in_node, out_node, style=None):
"""add graphviz edge between two nodes
:param graph: the graphviz.DiGraph to add the edge to
:param in_node: the head node
:param out_node: the tail node
:param style: the graphviz style (Default value = None)
:type style: dict or None
"""
if style is None:
style = {}
# coerce node style values to strings
style = {k: str(v) for k, v in style.items()}
return graph.edge(f'N{in_node.pk}', f'N{out_node.pk}', **style)
[docs]class Graph:
"""a class to create graphviz graphs of the AiiDA node provenance"""
[docs] def __init__(
self,
engine=None,
graph_attr=None,
global_node_style=None,
global_edge_style=None,
include_sublabels=True,
link_style_fn=None,
node_style_fn=None,
node_sublabel_fn=None,
node_id_type='pk',
backend: Optional['StorageBackend'] = None
):
"""a class to create graphviz graphs of the AiiDA node provenance
Nodes and edges, are cached, so that they are only created once
:param engine: the graphviz engine, e.g. dot, circo (Default value = None)
:type engine: str or None
:param graph_attr: attributes for the graphviz graph (Default value = None)
:type graph_attr: dict or None
:param global_node_style: styles which will be added to all nodes.
Note this will override any builtin attributes (Default value = None)
:type global_node_style: dict or None
:param global_edge_style: styles which will be added to all edges.
Note this will override any builtin attributes (Default value = None)
:type global_edge_style: dict or None
:param include_sublabels: if True, the note text will include node dependant sub-labels (Default value = True)
:type include_sublabels: bool
:param link_style_fn: callable mapping LinkType to graphviz style dict;
link_style_fn(link_type) -> dict (Default value = None)
:param node_sublabel_fn: callable mapping nodes to a graphviz style dict;
node_sublabel_fn(node) -> dict (Default value = None)
:param node_sublabel_fn: callable mapping data node to a sublabel (e.g. specifying some attribute values)
node_sublabel_fn(node) -> str (Default value = None)
:param node_id_type: the type of identifier to within the node text ('pk', 'uuid' or 'label')
:type node_id_type: str
"""
# pylint: disable=too-many-arguments
self._graph = Digraph(engine=engine, graph_attr=graph_attr)
self._nodes = set()
self._edges = set()
self._global_node_style = global_node_style or {}
self._global_edge_style = global_edge_style or {}
self._include_sublabels = include_sublabels
self._link_styles = link_style_fn or default_link_styles
self._node_styles = node_style_fn or default_node_styles
self._node_sublabels = node_sublabel_fn or default_node_sublabels
self._node_id_type = node_id_type
self._backend = backend or get_manager().get_profile_storage()
self._ignore_node_style = _OVERRIDE_STYLES_DICT['ignore_node']
self._origin_node_style = _OVERRIDE_STYLES_DICT['origin_node']
@property
def backend(self) -> 'StorageBackend':
"""The backend used to create the graph"""
return self._backend
@property
def graphviz(self):
"""return a copy of the graphviz.Digraph"""
return self._graph.copy()
@property
def nodes(self):
"""return a copy of the nodes"""
return self._nodes.copy()
@property
def edges(self):
"""return a copy of the edges"""
return self._edges.copy()
[docs] def _load_node(self, node):
""" load a node (if not already loaded)
:param node: node or node pk/uuid
:type node: int or str or aiida.orm.nodes.node.Node
:returns: aiida.orm.nodes.node.Node
"""
if isinstance(node, int):
return orm.Node.Collection.get_cached(orm.Node, self._backend).get(pk=node)
if isinstance(node, str):
return orm.Node.Collection.get_cached(orm.Node, self._backend).get(uuid=node)
return node
[docs] @staticmethod
def _default_link_types(link_types):
"""If link_types is empty, it will return all the links_types
:param links: iterable with the link_types ()
:returns: list of :py:class:`aiida.common.links.LinkType`
"""
if not link_types:
all_link_types = [LinkType.CREATE]
all_link_types.append(LinkType.RETURN)
all_link_types.append(LinkType.INPUT_CALC)
all_link_types.append(LinkType.INPUT_WORK)
all_link_types.append(LinkType.CALL_CALC)
all_link_types.append(LinkType.CALL_WORK)
return all_link_types
return link_types
[docs] def add_node(self, node, style_override=None, overwrite=False):
"""add single node to the graph
:param node: node or node pk/uuid
:type node: int or str or aiida.orm.nodes.node.Node
:param style_override: graphviz style parameters that will override default values
:type style_override: dict or None
:param overwrite: whether to overrite an existing node (Default value = False)
:type overwrite: bool
"""
node = self._load_node(node)
style = {} if style_override is None else dict(style_override)
style.update(self._global_node_style)
if node.pk not in self._nodes or overwrite:
_add_graphviz_node(
self._graph,
node,
node_style_func=self._node_styles,
node_sublabel_func=self._node_sublabels,
style_override=style,
include_sublabels=self._include_sublabels,
id_type=self._node_id_type
)
self._nodes.add(node.pk)
return node
[docs] def add_edge(self, in_node, out_node, link_pair=None, style=None, overwrite=False):
"""add single node to the graph
:param in_node: node or node pk/uuid
:type in_node: int or aiida.orm.nodes.node.Node
:param out_node: node or node pk/uuid
:type out_node: int or str or aiida.orm.nodes.node.Node
:param link_pair: defining the relationship between the nodes
:type link_pair: None or aiida.orm.utils.links.LinkPair
:param style: graphviz style parameters (Default value = None)
:type style: dict or None
:param overwrite: whether to overrite existing edge (Default value = False)
:type overwrite: bool
"""
in_node = self._load_node(in_node)
if in_node.pk not in self._nodes:
raise AssertionError(f'in_node pk={in_node.pk} must have already been added to the graph')
out_node = self._load_node(out_node)
if out_node.pk not in self._nodes:
raise AssertionError(f'out_node pk={out_node.pk} must have already been added to the graph')
if (in_node.pk, out_node.pk, link_pair) in self._edges and not overwrite:
return
style = {} if style is None else style
self._edges.add((in_node.pk, out_node.pk, link_pair))
style.update(self._global_edge_style)
_add_graphviz_edge(self._graph, in_node, out_node, style)
[docs] @staticmethod
def _convert_link_types(link_types):
"""convert link types, which may be strings, to a member of LinkType"""
if link_types is None:
return None
if isinstance(link_types, str):
link_types = [link_types]
link_types = tuple(getattr(LinkType, l.upper()) if isinstance(l, str) else l for l in link_types)
return link_types
[docs] def add_incoming(self, node, link_types=(), annotate_links=None, return_pks=True):
"""add nodes and edges for incoming links to a node
:param node: node or node pk/uuid
:type node: aiida.orm.nodes.node.Node or int
:param link_types: filter by link types (Default value = ())
:type link_types: str or tuple[str] or aiida.common.links.LinkType or tuple[aiida.common.links.LinkType]
:param annotate_links: label edges with the link 'label', 'type' or 'both' (Default value = None)
:type annotate_links: bool or str
:param return_pks: whether to return a list of nodes, or list of node pks (Default value = True)
:type return_pks: bool
:returns: list of nodes or node pks
"""
if annotate_links not in [None, False, 'label', 'type', 'both']:
raise ValueError(
f'annotate_links must be one of False, "label", "type" or "both"\ninstead, it is: {annotate_links}'
)
# incoming nodes are found traversing backwards
node_pk = self._load_node(node).pk
valid_link_types = self._default_link_types(link_types)
valid_link_types = self._convert_link_types(valid_link_types)
traversed_graph = traverse_graph(
(node_pk,),
max_iterations=1,
get_links=True,
backend=self.backend,
links_backward=valid_link_types,
)
traversed_nodes = orm.QueryBuilder(backend=self.backend).append(
orm.Node,
filters={'id': {
'in': traversed_graph['nodes']
}},
project=['id', '*'],
tag='node',
)
traversed_nodes = {query_result[0]: query_result[1] for query_result in traversed_nodes.all()}
for _, traversed_node in traversed_nodes.items():
self.add_node(traversed_node, style_override=None)
for link in traversed_graph['links']:
source_node = traversed_nodes[link.source_id]
target_node = traversed_nodes[link.target_id]
link_pair = LinkPair(self._convert_link_types(link.link_type)[0], link.link_label)
link_style = self._link_styles(
link_pair, add_label=annotate_links in ['label', 'both'], add_type=annotate_links in ['type', 'both']
)
self.add_edge(source_node, target_node, link_pair, style=link_style)
if return_pks:
return list(traversed_nodes.keys())
# else:
return list(traversed_nodes.values())
[docs] def add_outgoing(self, node, link_types=(), annotate_links=None, return_pks=True):
"""add nodes and edges for outgoing links to a node
:param node: node or node pk
:type node: aiida.orm.nodes.node.Node or int
:param link_types: filter by link types (Default value = ())
:type link_types: str or tuple[str] or aiida.common.links.LinkType or tuple[aiida.common.links.LinkType]
:param annotate_links: label edges with the link 'label', 'type' or 'both' (Default value = None)
:type annotate_links: bool or str
:param return_pks: whether to return a list of nodes, or list of node pks (Default value = True)
:type return_pks: bool
:returns: list of nodes or node pks
"""
if annotate_links not in [None, False, 'label', 'type', 'both']:
raise ValueError(
f'annotate_links must be one of False, "label", "type" or "both"\ninstead, it is: {annotate_links}'
)
# outgoing nodes are found traversing forwards
node_pk = self._load_node(node).pk
valid_link_types = self._default_link_types(link_types)
valid_link_types = self._convert_link_types(valid_link_types)
traversed_graph = traverse_graph(
(node_pk,),
max_iterations=1,
get_links=True,
backend=self.backend,
links_forward=valid_link_types,
)
traversed_nodes = orm.QueryBuilder(backend=self.backend).append(
orm.Node,
filters={'id': {
'in': traversed_graph['nodes']
}},
project=['id', '*'],
tag='node',
)
traversed_nodes = {query_result[0]: query_result[1] for query_result in traversed_nodes.all()}
for _, traversed_node in traversed_nodes.items():
self.add_node(traversed_node, style_override=None)
for link in traversed_graph['links']:
source_node = traversed_nodes[link.source_id]
target_node = traversed_nodes[link.target_id]
link_pair = LinkPair(self._convert_link_types(link.link_type)[0], link.link_label)
link_style = self._link_styles(
link_pair, add_label=annotate_links in ['label', 'both'], add_type=annotate_links in ['type', 'both']
)
self.add_edge(source_node, target_node, link_pair, style=link_style)
if return_pks:
return list(traversed_nodes.keys())
# else:
return list(traversed_nodes.values())
[docs] def recurse_descendants(
self,
origin,
depth=None,
link_types=(),
annotate_links=False,
origin_style=MappingProxyType(_OVERRIDE_STYLES_DICT['origin_node']),
include_process_inputs=False,
highlight_classes=None,
):
"""add nodes and edges from an origin recursively,
following outgoing links
:param origin: node or node pk/uuid
:type origin: aiida.orm.nodes.node.Node or int
:param depth: if not None, stop after travelling a certain depth into the graph (Default value = None)
:type depth: None or int
:param link_types: filter by subset of link types (Default value = ())
:type link_types: tuple or str
:param annotate_links: label edges with the link 'label', 'type' or 'both' (Default value = False)
:type annotate_links: bool or str
:param origin_style: node style map for origin node (Default value = None)
:type origin_style: None or dict
:param include_calculation_inputs: include incoming links for all processes (Default value = False)
:type include_calculation_inputs: bool
:param highlight_classes: target class in exported graph expected to be highlight and
other nodes are decolorized (Default value = None)
:typle highlight_classes: tuple of class or class
"""
# pylint: disable=too-many-arguments,too-many-locals
# Get graph traversal rules where the given link types and direction are all set to True,
# and all others are set to False
origin_pk = self._load_node(origin).pk
valid_link_types = self._default_link_types(link_types)
valid_link_types = self._convert_link_types(valid_link_types)
traversed_graph = traverse_graph(
(origin_pk,),
max_iterations=depth,
get_links=True,
backend=self.backend,
links_forward=valid_link_types,
)
# Traverse backward along input_work and input_calc links from all nodes traversed in the previous step
# and join the result with the original traversed graph. This includes calculation inputs in the Graph
if include_process_inputs:
traversed_outputs = traverse_graph(
traversed_graph['nodes'],
max_iterations=1,
get_links=True,
backend=self.backend,
links_backward=[LinkType.INPUT_WORK, LinkType.INPUT_CALC]
)
traversed_graph['nodes'] = traversed_graph['nodes'].union(traversed_outputs['nodes'])
traversed_graph['links'] = traversed_graph['links'].union(traversed_outputs['links'])
# Do one central query for all nodes in the Graph and generate a {id: Node} dictionary
traversed_nodes = orm.QueryBuilder(backend=self.backend).append(
orm.Node,
filters={'id': {
'in': traversed_graph['nodes']
}},
project=['id', '*'],
tag='node',
)
traversed_nodes = {query_result[0]: query_result[1] for query_result in traversed_nodes.all()}
# Pop the origin node and add it to the graph, applying custom styling
origin_node = traversed_nodes.pop(origin_pk)
self.add_node(origin_node, style_override=origin_style)
# Add all traversed nodes to the graph with default styling
for _, traversed_node in traversed_nodes.items():
node_label = _get_node_label(traversed_node)
if highlight_classes and not node_label.split()[0] in highlight_classes:
self.add_node(traversed_node, style_override=self._ignore_node_style)
else:
self.add_node(traversed_node, style_override=None)
# Add the origin node back into traversed nodes so it can be found for adding edges
traversed_nodes[origin_pk] = origin_node
# Add all links to the Graph, using the {id: Node} dictionary for queryless Node retrieval, applying
# appropriate styling
for link in traversed_graph['links']:
source_node = traversed_nodes[link.source_id]
target_node = traversed_nodes[link.target_id]
link_pair = LinkPair(self._convert_link_types(link.link_type)[0], link.link_label)
link_style = self._link_styles(
link_pair, add_label=annotate_links in ['label', 'both'], add_type=annotate_links in ['type', 'both']
)
self.add_edge(source_node, target_node, link_pair, style=link_style)
[docs] def recurse_ancestors(
self,
origin,
depth=None,
link_types=(),
annotate_links=False,
origin_style=MappingProxyType(_OVERRIDE_STYLES_DICT['origin_node']),
include_process_outputs=False,
highlight_classes=None,
):
"""add nodes and edges from an origin recursively,
following incoming links
:param origin: node or node pk/uuid
:type origin: aiida.orm.nodes.node.Node or int
:param depth: if not None, stop after travelling a certain depth into the graph (Default value = None)
:type depth: None or int
:param link_types: filter by subset of link types (Default value = ())
:type link_types: tuple or str
:param annotate_links: label edges with the link 'label', 'type' or 'both' (Default value = False)
:type annotate_links: bool
:param origin_style: node style map for origin node (Default value = None)
:type origin_style: None or dict
:param include_process_outputs: include outgoing links for all processes (Default value = False)
:type include_process_outputs: bool
:param highlight_classes: class label (as displayed in the graph, e.g. 'StructureData', 'FolderData', etc.)
to be highlight and other nodes are decolorized (Default value = None)
:typle highlight_classes: list or tuple of str
"""
# pylint: disable=too-many-arguments,too-many-locals
# Get graph traversal rules where the given link types and direction are all set to True,
# and all others are set to False
origin_pk = self._load_node(origin).pk
valid_link_types = self._default_link_types(link_types)
valid_link_types = self._convert_link_types(valid_link_types)
traversed_graph = traverse_graph(
(origin_pk,),
max_iterations=depth,
get_links=True,
backend=self.backend,
links_backward=valid_link_types,
)
# Traverse forward along input_work and input_calc links from all nodes traversed in the previous step
# and join the result with the original traversed graph. This includes calculation outputs in the Graph
if include_process_outputs:
traversed_outputs = traverse_graph(
traversed_graph['nodes'],
max_iterations=1,
get_links=True,
backend=self.backend,
links_forward=[LinkType.CREATE, LinkType.RETURN]
)
traversed_graph['nodes'] = traversed_graph['nodes'].union(traversed_outputs['nodes'])
traversed_graph['links'] = traversed_graph['links'].union(traversed_outputs['links'])
# Do one central query for all nodes in the Graph and generate a {id: Node} dictionary
traversed_nodes = orm.QueryBuilder(backend=self.backend).append(
orm.Node,
filters={'id': {
'in': traversed_graph['nodes']
}},
project=['id', '*'],
tag='node',
)
traversed_nodes = {query_result[0]: query_result[1] for query_result in traversed_nodes.all()}
# Pop the origin node and add it to the graph, applying custom styling
origin_node = traversed_nodes.pop(origin_pk)
self.add_node(origin_node, style_override=origin_style)
# Add all traversed nodes to the graph with default styling
for _, traversed_node in traversed_nodes.items():
node_label = _get_node_label(traversed_node)
if highlight_classes and not node_label.split()[0] in highlight_classes:
self.add_node(traversed_node, style_override=self._ignore_node_style)
else:
self.add_node(traversed_node, style_override=None)
# Add the origin node back into traversed nodes so it can be found for adding edges
traversed_nodes[origin_pk] = origin_node
# Add all links to the Graph, using the {id: Node} dictionary for queryless Node retrieval, applying
# appropriate styling
for link in traversed_graph['links']:
source_node = traversed_nodes[link.source_id]
target_node = traversed_nodes[link.target_id]
link_pair = LinkPair(self._convert_link_types(link.link_type)[0], link.link_label)
link_style = self._link_styles(
link_pair, add_label=annotate_links in ['label', 'both'], add_type=annotate_links in ['type', 'both']
)
self.add_edge(source_node, target_node, link_pair, style=link_style)
[docs] def add_origin_to_targets(
self,
origin,
target_cls,
target_filters=None,
include_target_inputs=False,
include_target_outputs=False,
origin_style=(),
annotate_links=False
):
"""Add nodes and edges from an origin node to all nodes of a target node class.
:param origin: node or node pk/uuid
:type origin: aiida.orm.nodes.node.Node or int
:param target_cls: target node class
:param target_filters: (Default value = None)
:type target_filters: dict or None
:param include_target_inputs: (Default value = False)
:type include_target_inputs: bool
:param include_target_outputs: (Default value = False)
:type include_target_outputs: bool
:param origin_style: node style map for origin node (Default value = ())
:type origin_style: dict or tuple
:param annotate_links: label edges with the link 'label', 'type' or 'both' (Default value = False)
:type annotate_links: bool
"""
# pylint: disable=too-many-arguments
origin_node = self._load_node(origin)
if target_filters is None:
target_filters = {}
self.add_node(origin_node, style_override=dict(origin_style))
query = orm.QueryBuilder(
backend=self.backend,
**{
'path': [{
'cls': origin_node.__class__,
'filters': {
'id': origin_node.pk
},
'tag': 'origin'
}, {
'cls': target_cls,
'filters': target_filters,
'with_ancestors': 'origin',
'tag': 'target',
'project': '*'
}]
}
)
for (target_node,) in query.iterall():
self.add_node(target_node)
self.add_edge(origin_node, target_node, style={'style': 'dashed', 'color': 'grey'})
if include_target_inputs:
self.add_incoming(target_node, annotate_links=annotate_links)
if include_target_outputs:
self.add_outgoing(target_node, annotate_links=annotate_links)
[docs] def add_origins_to_targets(
self,
origin_cls,
target_cls,
origin_filters=None,
target_filters=None,
include_target_inputs=False,
include_target_outputs=False,
origin_style=(),
annotate_links=False
):
"""Add nodes and edges from all nodes of an origin class to all node of a target node class.
:param origin_cls: origin node class
:param target_cls: target node class
:param origin_filters: (Default value = None)
:type origin_filters: dict or None
:param target_filters: (Default value = None)
:type target_filters: dict or None
:param include_target_inputs: (Default value = False)
:type include_target_inputs: bool
:param include_target_outputs: (Default value = False)
:type include_target_outputs: bool
:param origin_style: node style map for origin node (Default value = ())
:type origin_style: dict or tuple
:param annotate_links: label edges with the link 'label', 'type' or 'both' (Default value = False)
:type annotate_links: bool
"""
# pylint: disable=too-many-arguments
if origin_filters is None:
origin_filters = {}
query = orm.QueryBuilder(
backend=self.backend,
**{'path': [{
'cls': origin_cls,
'filters': origin_filters,
'tag': 'origin',
'project': '*'
}]}
)
for (node,) in query.iterall():
self.add_origin_to_targets(
node,
target_cls,
target_filters=target_filters,
include_target_inputs=include_target_inputs,
include_target_outputs=include_target_outputs,
origin_style=origin_style,
annotate_links=annotate_links
)