Allow to define link label for CALL links

The `Process` class defines a new metadata input `call_link_label` that
when set for a process that is called by another, will be used as the
link label for the `CALL` link, instead of the default.

aiida/backends/tests/engine/test_work_chain.py

@@ -25,7 +25,7 @@
 from aiida.common.links import LinkType
 from aiida.common.utils import Capturing
 from aiida.engine import ExitCode, Process, ToContext, WorkChain, if_, while_, return_, run, run_get_node, submit
-from aiida.engine import launch
+from aiida.engine import launch, calcfunction
 from aiida.engine.persistence import ObjectLoader
 from aiida.manage.manager import get_manager
 from aiida.orm import load_node, Bool, Float, Int, Str
@@ -537,6 +537,45 @@ def after(self):
 
         run_and_check_success(WcWithReturn)
 
+    def test_call_link_label(self):
+        """Test that the `call_link_label` metadata input is properly used and set."""
+
+        label_workchain = 'some_not_default_call_link_label'
+        label_calcfunction = 'call_link_label_for_calcfunction'
+
+        @calcfunction
+        def calculation_function():
+            return
+
+        class MainWorkChain(WorkChain):
+
+            @classmethod
+            def define(cls, spec):
+                super(MainWorkChain, cls).define(spec)
+                spec.outline(cls.launch)
+
+            def launch(self):
+                # "Call" a calculation function simply by running it
+                inputs = {'metadata': {'call_link_label': label_calcfunction}}
+                result = calculation_function(**inputs)
+
+                # Call a sub work chain
+                inputs = {'metadata': {'call_link_label': label_workchain}}
+                return ToContext(subwc=self.submit(SubWorkChain, **inputs))
+
+        class SubWorkChain(WorkChain):
+            pass
+
+        process = run_and_check_success(MainWorkChain)
+
+        # Verify that the `CALL` link of the calculation function is there with the correct label
+        link_triple = process.node.get_outgoing(link_type=LinkType.CALL_CALC, link_label_filter=label_calcfunction).one()
+        self.assertIsInstance(link_triple.node, orm.CalcFunctionNode)
+
+        # Verify that the `CALL` link of the work chain is there with the correct label
+        link_triple = process.node.get_outgoing(link_type=LinkType.CALL_WORK, link_label_filter=label_workchain).one()
+        self.assertIsInstance(link_triple.node, orm.WorkChainNode)
+
     def test_tocontext_submit_workchain_no_daemon(self):
 
         class MainWorkChain(WorkChain):

aiida/backends/tests/engine/test_workfunctions.py

@@ -13,10 +13,10 @@
 from __future__ import absolute_import
 
 from aiida.backends.testbase import AiidaTestCase
-from aiida.manage.caching import enable_caching
 from aiida.common.links import LinkType
-from aiida.engine import workfunction, Process
-from aiida.orm import Int, WorkFunctionNode
+from aiida.engine import calcfunction, workfunction, Process
+from aiida.manage.caching import enable_caching
+from aiida.orm import Int, WorkFunctionNode, CalcFunctionNode
 
 
 class TestWorkFunction(AiidaTestCase):
@@ -78,3 +78,22 @@ def test_workfunction_caching(self):
         with enable_caching(WorkFunctionNode):
             _, cached = self.test_workfunction.run_get_node(self.default_int)
             self.assertFalse(cached.is_created_from_cache)
+
+    def test_call_link_label(self):
+        """Verify that setting a `call_link_label` on a `calcfunction` called from a `workfunction` works."""
+
+        link_label = 'non_default_call_link_label'
+
+        @calcfunction
+        def calculation():
+            return
+
+        @workfunction
+        def caller():
+            calculation(metadata={'call_link_label': link_label})  # pylint: disable=unexpected-keyword-arg
+
+        _, node = caller.run_get_node()
+
+        # Verify that the `CALL` link of the calculation function is there with the correct label
+        link_triple = node.get_outgoing(link_type=LinkType.CALL_CALC, link_label_filter=link_label).one()
+        self.assertIsInstance(link_triple.node, CalcFunctionNode)

aiida/engine/processes/process.py

@@ -23,9 +23,9 @@
 from six.moves import filter, range
 from pika.exceptions import ConnectionClosed
 
+from kiwipy.communications import UnroutableError
 import plumpy
 from plumpy import ProcessState
-from kiwipy.communications import UnroutableError
 
 from aiida import orm
 from aiida.common import exceptions
@@ -65,12 +65,18 @@ class SaveKeys(enum.Enum):
 
     @classmethod
     def define(cls, spec):
+        # yapf: disable
         super(Process, cls).define(spec)
         spec.input_namespace(spec.metadata_key, required=False, non_db=True)
         spec.input_namespace('{}.{}'.format(spec.metadata_key, spec.options_key), required=False)
-        spec.input('{}.store_provenance'.format(spec.metadata_key), valid_type=bool, default=True)
-        spec.input('{}.description'.format(spec.metadata_key), valid_type=six.string_types[0], required=False)
-        spec.input('{}.label'.format(spec.metadata_key), valid_type=six.string_types[0], required=False)
+        spec.input('{}.store_provenance'.format(spec.metadata_key), valid_type=bool, default=True,
+            help='If set to `False` provenance will not be stored in the database.')
+        spec.input('{}.description'.format(spec.metadata_key), valid_type=six.string_types[0], required=False,
+            help='Description to set on the process node.')
+        spec.input('{}.label'.format(spec.metadata_key), valid_type=six.string_types[0], required=False,
+            help='Label to set on the process node.')
+        spec.input('{}.call_link_label'.format(spec.metadata_key), valid_type=six.string_types[0], default='CALL',
+            help='The label to use for the `CALL` link if the process is called by another process.')
         spec.exit_code(10, 'ERROR_INVALID_OUTPUT', message='the process returned an invalid output')
         spec.exit_code(11, 'ERROR_MISSING_OUTPUT', message='the process did not register a required output')
 
@@ -637,18 +643,18 @@ def _setup_db_record(self):
                 raise exceptions.InvalidOperation('calling processes from a calculation type process is forbidden.')
 
             if isinstance(self.node, orm.CalculationNode):
-                self.node.add_incoming(parent_calc, LinkType.CALL_CALC, 'CALL_CALC')
+                self.node.add_incoming(parent_calc, LinkType.CALL_CALC, self.metadata.call_link_label)
 
             elif isinstance(self.node, orm.WorkflowNode):
-                self.node.add_incoming(parent_calc, LinkType.CALL_WORK, 'CALL_WORK')
+                self.node.add_incoming(parent_calc, LinkType.CALL_WORK, self.metadata.call_link_label)
 
         self._setup_metadata()
         self._setup_inputs()
 
     def _setup_metadata(self):
         """Store the metadata on the ProcessNode."""
         for name, metadata in self.metadata.items():
-            if name in ['store_provenance', 'dry_run']:
+            if name in ['store_provenance', 'dry_run', 'call_link_label']:
                 continue
             elif name == 'label':
                 self.node.label = metadata
@@ -673,11 +679,7 @@ def _setup_inputs(self):
                 self.node.computer = node.get_remote_computer()
 
             # Need this special case for tests that use ProcessNodes as classes
-            if isinstance(self.node, orm.ProcessNode) and not isinstance(self.node,
-                                                                         (orm.CalculationNode, orm.WorkflowNode)):
-                self.node.add_incoming(node, LinkType.INPUT_WORK, name)
-
-            elif isinstance(self.node, orm.CalculationNode):
+            if isinstance(self.node, orm.CalculationNode):
                 self.node.add_incoming(node, LinkType.INPUT_CALC, name)
 
             elif isinstance(self.node, orm.WorkflowNode):

aiida/sphinxext/tests/reference_results/workchain.py2.xml

@@ -1,7 +1,7 @@
 <?xml version="1.0" encoding="utf-8"?>
 <!DOCTYPE document PUBLIC "+//IDN docutils.sourceforge.net//DTD Docutils Generic//EN//XML" "http://docutils.sourceforge.net/docs/ref/docutils.dtd">
 <!-- Generated by Docutils 0.14 -->
-<document source="/home/sphuber/code/aiida/env/prov/aiida-core/aiida/sphinxext/tests/workchain_source/index.rst">
+<document source="/home/sphuber/code/aiida/env/dev/aiida-core/aiida/sphinxext/tests/workchain_source/index.rst">
     <section ids="sphinx-aiida-demo" names="sphinx-aiida\ demo">
         <title>sphinx-aiida demo</title>
         <paragraph>This is a demo documentation to show off the features of the <literal>sphinx-aiida</literal> extension.</paragraph>
@@ -13,7 +13,7 @@
                 <paragraph>
                         A demo workchain to show how the workchain auto-documentation works.
                         </paragraph>
-                <paragraph><strong>Inputs:</strong><bullet_list bullet="*"><list_item><literal_strong>metadata</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"><list_item><paragraph><literal_strong>description</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis></paragraph></list_item><list_item><paragraph><literal_strong>label</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis></paragraph></list_item><list_item><literal_strong>options</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"></bullet_list></list_item><list_item><paragraph><literal_strong>store_provenance</literal_strong>, <emphasis>bool</emphasis>, optional, <emphasis>non_db</emphasis></paragraph></list_item></bullet_list></list_item><list_item><literal_strong>nsp</literal_strong>, <emphasis>Namespace</emphasis> – A separate namespace, <literal>nsp</literal>.<bullet_list bullet="*"></bullet_list></list_item><list_item><literal_strong>nsp2</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"></bullet_list></list_item><list_item><paragraph><literal_strong>x</literal_strong>, <emphasis>Float</emphasis>, required – First input argument.</paragraph></list_item><list_item><literal_strong>y</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"><list_item><paragraph><literal_strong>z</literal_strong>, <emphasis>Int</emphasis>, required – Input in a separate namespace.</paragraph></list_item></bullet_list></list_item></bullet_list></paragraph>
+                <paragraph><strong>Inputs:</strong><bullet_list bullet="*"><list_item><literal_strong>metadata</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"><list_item><paragraph><literal_strong>call_link_label</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis> – The label to use for the <title_reference>CALL</title_reference> link if the process is called by another process.</paragraph></list_item><list_item><paragraph><literal_strong>description</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis> – Description to set on the process node.</paragraph></list_item><list_item><paragraph><literal_strong>label</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis> – Label to set on the process node.</paragraph></list_item><list_item><literal_strong>options</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"></bullet_list></list_item><list_item><paragraph><literal_strong>store_provenance</literal_strong>, <emphasis>bool</emphasis>, optional, <emphasis>non_db</emphasis> – If set to <title_reference>False</title_reference> provenance will not be stored in the database.</paragraph></list_item></bullet_list></list_item><list_item><literal_strong>nsp</literal_strong>, <emphasis>Namespace</emphasis> – A separate namespace, <literal>nsp</literal>.<bullet_list bullet="*"></bullet_list></list_item><list_item><literal_strong>nsp2</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"></bullet_list></list_item><list_item><paragraph><literal_strong>x</literal_strong>, <emphasis>Float</emphasis>, required – First input argument.</paragraph></list_item><list_item><literal_strong>y</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"><list_item><paragraph><literal_strong>z</literal_strong>, <emphasis>Int</emphasis>, required – Input in a separate namespace.</paragraph></list_item></bullet_list></list_item></bullet_list></paragraph>
                 <paragraph><strong>Outputs:</strong><bullet_list bullet="*"><list_item><paragraph><literal_strong>z</literal_strong>, <emphasis>Bool</emphasis>, required – Output of the demoworkchain.</paragraph></list_item></bullet_list></paragraph>
             </desc_content>
         </desc>
@@ -38,7 +38,7 @@
                 <paragraph>
                         A demo workchain to show how the workchain auto-documentation works.
                         </paragraph>
-                <paragraph><strong>Inputs:</strong><bullet_list bullet="*"><list_item><literal_strong>metadata</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"><list_item><paragraph><literal_strong>description</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis></paragraph></list_item><list_item><paragraph><literal_strong>label</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis></paragraph></list_item><list_item><literal_strong>options</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"></bullet_list></list_item><list_item><paragraph><literal_strong>store_provenance</literal_strong>, <emphasis>bool</emphasis>, optional, <emphasis>non_db</emphasis></paragraph></list_item></bullet_list></list_item><list_item><literal_strong>nsp</literal_strong>, <emphasis>Namespace</emphasis> – A separate namespace, <literal>nsp</literal>.<bullet_list bullet="*"></bullet_list></list_item><list_item><literal_strong>nsp2</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"></bullet_list></list_item><list_item><paragraph><literal_strong>x</literal_strong>, <emphasis>Float</emphasis>, required – First input argument.</paragraph></list_item><list_item><literal_strong>y</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"><list_item><paragraph><literal_strong>z</literal_strong>, <emphasis>Int</emphasis>, required – Input in a separate namespace.</paragraph></list_item></bullet_list></list_item></bullet_list></paragraph>
+                <paragraph><strong>Inputs:</strong><bullet_list bullet="*"><list_item><literal_strong>metadata</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"><list_item><paragraph><literal_strong>call_link_label</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis> – The label to use for the <title_reference>CALL</title_reference> link if the process is called by another process.</paragraph></list_item><list_item><paragraph><literal_strong>description</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis> – Description to set on the process node.</paragraph></list_item><list_item><paragraph><literal_strong>label</literal_strong>, <emphasis>basestring</emphasis>, optional, <emphasis>non_db</emphasis> – Label to set on the process node.</paragraph></list_item><list_item><literal_strong>options</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"></bullet_list></list_item><list_item><paragraph><literal_strong>store_provenance</literal_strong>, <emphasis>bool</emphasis>, optional, <emphasis>non_db</emphasis> – If set to <title_reference>False</title_reference> provenance will not be stored in the database.</paragraph></list_item></bullet_list></list_item><list_item><literal_strong>nsp</literal_strong>, <emphasis>Namespace</emphasis> – A separate namespace, <literal>nsp</literal>.<bullet_list bullet="*"></bullet_list></list_item><list_item><literal_strong>nsp2</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"></bullet_list></list_item><list_item><paragraph><literal_strong>x</literal_strong>, <emphasis>Float</emphasis>, required – First input argument.</paragraph></list_item><list_item><literal_strong>y</literal_strong>, <emphasis>Namespace</emphasis><bullet_list bullet="*"><list_item><paragraph><literal_strong>z</literal_strong>, <emphasis>Int</emphasis>, required – Input in a separate namespace.</paragraph></list_item></bullet_list></list_item></bullet_list></paragraph>
                 <paragraph><strong>Outputs:</strong><bullet_list bullet="*"><list_item><paragraph><literal_strong>z</literal_strong>, <emphasis>Bool</emphasis>, required – Output of the demoworkchain.</paragraph></list_item></bullet_list></paragraph>
             </desc_content>
         </desc>