Proposal: Improved ProvenanceProfile definition

.gitignore

@@ -16,6 +16,7 @@ eggs/
 *.egg
 .tox/
 .pytest_cache
+*.so
 
 # Editor Temps
 .*.sw?

cwltool/context.py

@@ -183,6 +183,8 @@ def __init__(self, kwargs: Optional[dict[str, Any]] = None) -> None:
         self.orcid: str = ""
         self.cwl_full_name: str = ""
         self.process_run_id: Optional[str] = None
+        self.prov_host: bool = False
+        self.prov_user: bool = False
         self.prov_obj: Optional[ProvenanceProfile] = None
         self.mpi_config: MpiConfig = MpiConfig()
         self.default_stdout: Optional[Union[IO[bytes], TextIO]] = None

cwltool/cwlprov/provenance_profile.py

@@ -6,7 +6,6 @@
 from collections.abc import MutableMapping, MutableSequence, Sequence
 from io import BytesIO
 from pathlib import PurePath, PurePosixPath
-from socket import getfqdn
 from typing import TYPE_CHECKING, Any, Optional, Union, cast
 
 from prov.identifier import Identifier, QualifiedName
@@ -24,12 +23,10 @@
     ACCOUNT_UUID,
     CWLPROV,
     ENCODING,
-    FOAF,
     METADATA,
     ORE,
     PROVENANCE,
     RO,
-    SCHEMA,
     SHA1,
     SHA256,
     TEXT_PLAIN,
@@ -108,25 +105,6 @@ def __str__(self) -> str:
 
     def generate_prov_doc(self) -> tuple[str, ProvDocument]:
         """Add basic namespaces."""
-
-        def host_provenance(document: ProvDocument) -> None:
-            """Record host provenance."""
-            document.add_namespace(CWLPROV)
-            document.add_namespace(UUID)
-            document.add_namespace(FOAF)
-
-            hostname = getfqdn()
-            # won't have a foaf:accountServiceHomepage for unix hosts, but
-            # we can at least provide hostname
-            document.agent(
-                ACCOUNT_UUID,
-                {
-                    PROV_TYPE: FOAF["OnlineAccount"],
-                    "prov:location": hostname,
-                    CWLPROV["hostname"]: hostname,
-                },
-            )
-
         self.cwltool_version = f"cwltool {versionstring().split()[-1]}"
         self.document.add_namespace("wfprov", "http://purl.org/wf4ever/wfprov#")
         # document.add_namespace('prov', 'http://www.w3.org/ns/prov#')
@@ -165,25 +143,10 @@ def host_provenance(document: ProvDocument) -> None:
         # .. but we always know cwltool was launched (directly or indirectly)
         # by a user account, as cwltool is a command line tool
         account = self.document.agent(ACCOUNT_UUID)
-        if self.orcid or self.full_name:
-            person: dict[Union[str, Identifier], Any] = {
-                PROV_TYPE: PROV["Person"],
-                "prov:type": SCHEMA["Person"],
-            }
-            if self.full_name:
-                person["prov:label"] = self.full_name
-                person["foaf:name"] = self.full_name
-                person["schema:name"] = self.full_name
-            else:
-                # TODO: Look up name from ORCID API?
-                pass
-            agent = self.document.agent(self.orcid or uuid.uuid4().urn, person)
-            self.document.actedOnBehalfOf(account, agent)
-        else:
-            if self.host_provenance:
-                host_provenance(self.document)
-            if self.user_provenance:
-                self.research_object.user_provenance(self.document)
+        if self.host_provenance:
+            self.research_object.host_provenance(self.document)
+        if self.user_provenance or self.orcid or self.full_name:
+            self.research_object.user_provenance(self.document)
         # The execution of cwltool
         wfengine = self.document.agent(
             self.engine_uuid,

cwltool/cwlprov/ro.py

@@ -9,10 +9,11 @@
 import uuid
 from collections.abc import MutableMapping, MutableSequence
 from pathlib import Path, PurePosixPath
-from typing import IO, Any, Optional, Union, cast
+from socket import getfqdn
+from typing import IO, TYPE_CHECKING, Any, Optional, Union, cast
 
 import prov.model as provM
-from prov.model import PROV, ProvDocument
+from prov.model import ProvDocument
 
 from ..loghandler import _logger
 from ..stdfsaccess import StdFsAccess
@@ -27,6 +28,7 @@
 from . import Aggregate, Annotation, AuthoredBy, _valid_orcid, _whoami, checksum_copy
 from .provenance_constants import (
     ACCOUNT_UUID,
+    CWLPROV,
     CWLPROV_VERSION,
     DATA,
     ENCODING,
@@ -35,6 +37,7 @@
     METADATA,
     ORCID,
     PROVENANCE,
+    SCHEMA,
     SHA1,
     SHA256,
     SHA512,
@@ -46,6 +49,9 @@
     Hasher,
 )
 
+if TYPE_CHECKING:
+    from .provenance_profile import ProvenanceProfile  # pylint: disable=unused-import
+
 
 class ResearchObject:
     """CWLProv Research Object."""
@@ -82,6 +88,34 @@ def __init__(
         self._initialize()
         _logger.debug("[provenance] Temporary research object: %s", self.folder)
 
+    def initialize_provenance(
+        self,
+        full_name: str,
+        host_provenance: bool,
+        user_provenance: bool,
+        orcid: str,
+        fsaccess: StdFsAccess,
+        run_uuid: Optional[uuid.UUID] = None,
+    ) -> "ProvenanceProfile":
+        """
+        Provide a provenance profile initialization hook function.
+
+        Allows overriding the default strategy to define the
+        provenance profile concepts and associations to extend
+        details as needed.
+        """
+        from .provenance_profile import ProvenanceProfile
+
+        return ProvenanceProfile(
+            research_object=self,
+            full_name=full_name,
+            host_provenance=host_provenance,
+            user_provenance=user_provenance,
+            orcid=orcid,
+            fsaccess=fsaccess,
+            run_uuid=run_uuid,
+        )
+
     def self_check(self) -> None:
         """Raise ValueError if this RO is closed."""
         if self.closed:
@@ -117,10 +151,22 @@ def _initialize_bagit(self) -> None:
             bag_it_file.write("BagIt-Version: 0.97\n")
             bag_it_file.write(f"Tag-File-Character-Encoding: {ENCODING}\n")
 
+    def resolve_user(self) -> tuple[str, str]:
+        """
+        Provide a user provenance hook function.
+
+        Allows overriding the default strategy to retrieve user provenance
+        in case the calling code can provide a better resolution.
+        The function must return a tuple of the (username, fullname)
+        that identifies the user. This user will be applied on top
+        to any provided ORCID or fullname by agent association.
+        """
+        return _whoami()
+
     def user_provenance(self, document: ProvDocument) -> None:
         """Add the user provenance."""
         self.self_check()
-        (username, fullname) = _whoami()
+        (username, fullname) = self.resolve_user()
 
         if not self.full_name:
             self.full_name = fullname
@@ -132,19 +178,21 @@ def user_provenance(self, document: ProvDocument) -> None:
             ACCOUNT_UUID,
             {
                 provM.PROV_TYPE: FOAF["OnlineAccount"],
-                "prov:label": username,
+                provM.PROV_LABEL: username,
                 FOAF["accountName"]: username,
             },
         )
 
         user = document.agent(
             self.orcid or USER_UUID,
-            {
-                provM.PROV_TYPE: PROV["Person"],
-                "prov:label": self.full_name,
-                FOAF["name"]: self.full_name,
-                FOAF["account"]: account,
-            },
+            [
+                (provM.PROV_TYPE, SCHEMA["Person"]),
+                (provM.PROV_TYPE, provM.PROV["Person"]),
+                (provM.PROV_LABEL, self.full_name),
+                (FOAF["name"], self.full_name),
+                (FOAF["account"], account),
+                (SCHEMA["name"], self.full_name),
+            ],
         )
         # cwltool may be started on the shell (directly by user),
         # by shell script (indirectly by user)
@@ -156,6 +204,35 @@ def user_provenance(self, document: ProvDocument) -> None:
         # get their name wrong!)
         document.actedOnBehalfOf(account, user)
 
+    def resolve_host(self) -> tuple[str, str]:
+        """
+        Provide a host provenance hook function.
+
+        Allows overriding the default strategy to retrieve host provenance
+        in case the calling code can provide a better resolution.
+        The function must return a tuple of the (fqdn, uri) that identifies the host.
+        """
+        fqdn = getfqdn()
+        return fqdn, fqdn  # allow for (fqdn, uri) to be distinct, but the same by default
+
+    def host_provenance(self, document: ProvDocument) -> None:
+        """Record host provenance."""
+        document.add_namespace(CWLPROV)
+        document.add_namespace(UUID)
+        document.add_namespace(FOAF)
+
+        hostname, uri = self.resolve_host()
+        # won't have a foaf:accountServiceHomepage for unix hosts, but
+        # we can at least provide hostname
+        document.agent(
+            ACCOUNT_UUID,
+            {
+                provM.PROV_TYPE: FOAF["OnlineAccount"],
+                provM.PROV_LOCATION: uri,
+                CWLPROV["hostname"]: hostname,
+            },
+        )
+
     def add_tagfile(self, path: str, timestamp: Optional[datetime.datetime] = None) -> None:
         """Add tag files to our research object."""
         self.self_check()

cwltool/executors.py

@@ -19,7 +19,6 @@
 from .command_line_tool import CallbackJob, ExpressionJob
 from .context import RuntimeContext, getdefault
 from .cuda import cuda_version_and_device_count
-from .cwlprov.provenance_profile import ProvenanceProfile
 from .errors import WorkflowException
 from .job import JobBase
 from .loghandler import _logger
@@ -194,11 +193,13 @@ def run_jobs(
 
         # define provenance profile for single commandline tool
         if not isinstance(process, Workflow) and runtime_context.research_obj is not None:
-            process.provenance_object = ProvenanceProfile(
-                runtime_context.research_obj,
+            process.provenance_object = runtime_context.research_obj.initialize_provenance(
                 full_name=runtime_context.cwl_full_name,
-                host_provenance=False,
-                user_provenance=False,
+                # following are only set from main when directly command line tool
+                # when nested in a workflow, they should be disabled since they would
+                # already have been provided/initialized by the parent workflow prov-obj
+                host_provenance=runtime_context.prov_host,
+                user_provenance=runtime_context.prov_user,
                 orcid=runtime_context.orcid,
                 # single tool execution, so RO UUID = wf UUID = tool UUID
                 run_uuid=runtime_context.research_obj.ro_uuid,

cwltool/main.py

@@ -1060,6 +1060,11 @@ def main(
 
         loadingContext = setup_loadingContext(loadingContext, runtimeContext, args)
 
+        if loadingContext.research_obj:
+            # early forward parameters required for a single command line tool
+            runtimeContext.prov_host = loadingContext.host_provenance
+            runtimeContext.prov_user = loadingContext.user_provenance
+
         uri, tool_file_uri = resolve_tool_uri(
             args.workflow,
             resolver=loadingContext.resolver,

cwltool/workflow.py

@@ -72,8 +72,7 @@ def __init__(
             if is_main:
                 run_uuid = loadingContext.research_obj.ro_uuid
 
-            self.provenance_object = ProvenanceProfile(
-                loadingContext.research_obj,
+            self.provenance_object = loadingContext.research_obj.initialize_provenance(
                 full_name=loadingContext.cwl_full_name,
                 host_provenance=loadingContext.host_provenance,
                 user_provenance=loadingContext.user_provenance,

mypy-stubs/rdflib/graph.pyi

@@ -16,7 +16,7 @@ from rdflib import query
 from rdflib.collection import Collection
 from rdflib.paths import Path
 from rdflib.resource import Resource
-from rdflib.term import BNode, Identifier, Node
+from rdflib.term import BNode, Identifier, Literal, Node
 
 class Graph(Node):
     base: Any = ...
@@ -66,7 +66,7 @@ class Graph(Node):
     ) -> Iterable[Node]: ...
     def objects(
         self, subject: Optional[Any] = ..., predicate: Optional[Any] = ...
-    ) -> Iterable[Identifier]: ...
+    ) -> Iterable[Union[Identifier, Literal]]: ...
     def subject_predicates(self, object: Optional[Any] = ...) -> None: ...
     def subject_objects(self, predicate: Optional[Any] = ...) -> None: ...
     def predicate_objects(self, subject: Optional[Any] = ...) -> None: ...