Initial logic to support simple linear job executions

.gitignore

@@ -3,3 +3,8 @@ dist/
 **/__pycache__/
 **/*.pickle
 tests/project-root/project-*/
+
+# temp files
+*~
+\#*#
+\#*

tests/instance_launcher.py

@@ -31,16 +31,17 @@
 from tests.wapi_adapter import UnitTestWorkflowAPIAdapter
 from workflow.workflow_abc import InstanceLauncher, LaunchParameters, LaunchResult
 
+# Relative path to the execution (project) directory
+EXECUTION_DIRECTORY: str = os.path.join("tests", "project-root", TEST_PROJECT_ID)
+
 # Full path to the 'jobs' directory
 _JOB_PATH: str = os.path.join(os.path.dirname(__file__), "jobs")
-# Relative path to the execution (project) directory
-_EXECUTION_DIRECTORY: str = os.path.join("tests", "project-root", TEST_PROJECT_ID)
 
 
 def project_file_exists(file_name: str) -> bool:
     """A convenient test function to verify a file exists
     in the execution (project) directory."""
-    return os.path.isfile(os.path.join(_EXECUTION_DIRECTORY, file_name))
+    return os.path.isfile(os.path.join(EXECUTION_DIRECTORY, file_name))
 
 
 class UnitTestInstanceLauncher(InstanceLauncher):
@@ -57,17 +58,23 @@ def __init__(
         self._msg_dispatcher = msg_dispatcher
 
         # Every launcher starts with an empty execution directory...
-        print(f"Removing execution directory ({_EXECUTION_DIRECTORY})")
-        assert _EXECUTION_DIRECTORY.startswith("tests/project-root")
-        shutil.rmtree(_EXECUTION_DIRECTORY, ignore_errors=True)
+        print(f"Removing execution directory ({EXECUTION_DIRECTORY})")
+        assert EXECUTION_DIRECTORY.startswith("tests/project-root")
+        if os.path.isdir(EXECUTION_DIRECTORY):
+            for filename in os.listdir(EXECUTION_DIRECTORY):
+                file_path = os.path.join(EXECUTION_DIRECTORY, filename)
+                if os.path.isfile(file_path) or os.path.islink(file_path):
+                    os.unlink(file_path)
+                elif os.path.isdir(file_path):
+                    shutil.rmtree(file_path)
 
     def launch(self, launch_parameters: LaunchParameters) -> LaunchResult:
         assert launch_parameters
         assert launch_parameters.project_id == TEST_PROJECT_ID
         assert launch_parameters.specification
         assert isinstance(launch_parameters.specification, dict)
 
-        os.makedirs(_EXECUTION_DIRECTORY, exist_ok=True)
+        os.makedirs(EXECUTION_DIRECTORY, exist_ok=True)
 
         # We're passed a RunningWorkflowStep ID but a record is expected to have been
         # created bt the caller, we simply create instance records.
@@ -108,8 +115,9 @@ def launch(self, launch_parameters: LaunchParameters) -> LaunchResult:
         assert os.path.isfile(module)
         subprocess_cmd: List[str] = ["python"] + command_list
         print(f"Subprocess command: {subprocess_cmd}")
+        print(f"Execution directory: {EXECUTION_DIRECTORY}")
         completed_process: CompletedProcess = subprocess.run(
-            subprocess_cmd, check=False, cwd=_EXECUTION_DIRECTORY
+            subprocess_cmd, check=False, cwd=EXECUTION_DIRECTORY
         )
 
         # Simulate a PodMessage (that will contain the instance ID),

tests/test_workflow_engine_examples.py

@@ -11,7 +11,11 @@
 from informaticsmatters.protobuf.datamanager.workflow_message_pb2 import WorkflowMessage
 
 from tests.config import TEST_PROJECT_ID
-from tests.instance_launcher import UnitTestInstanceLauncher, project_file_exists
+from tests.instance_launcher import (
+    EXECUTION_DIRECTORY,
+    UnitTestInstanceLauncher,
+    project_file_exists,
+)
 from tests.message_dispatcher import UnitTestMessageDispatcher
 from tests.message_queue import UnitTestMessageQueue
 from tests.wapi_adapter import UnitTestWorkflowAPIAdapter
@@ -200,7 +204,6 @@ def test_workflow_engine_example_smiles_to_file(basic_engine):
     assert project_file_exists(output_file)
 
 
-@pytest.mark.skip(reason="The engine does not currently create the required variables")
 def test_workflow_engine_shortcut_example_1(basic_engine):
     # Arrange
     da, md = basic_engine
@@ -229,20 +232,71 @@ def test_workflow_engine_shortcut_example_1(basic_engine):
     assert project_file_exists(output_file_b)
 
 
-@pytest.mark.skip(reason="The engine does not currently create the required variables")
+# @pytest.mark.skip(reason="The engine does not currently create the required variables")
 def test_workflow_engine_simple_python_molprops(basic_engine):
     # Arrange
     da, md = basic_engine
     # Make sure files that should be generated by the test
     # do not exist before we run the test.
-    output_file_a = "a.sdf"
-    assert not project_file_exists(output_file_a)
-    output_file_b = "b.sdf"
-    assert not project_file_exists(output_file_b)
+    output_file_1 = "step1.out.smi"
+    assert not project_file_exists(output_file_1)
+    output_file_2 = "step2.out.smi"
+    assert not project_file_exists(output_file_2)
+    # And create the test's input file.
+    input_file_1 = "input1.smi"
+    input_file_1_content = """O=C(CSCc1ccc(Cl)s1)N1CCC(O)CC1
+        RDKit          3D
+
+    18 19  0  0  0  0  0  0  0  0999 V2000
+        8.7102   -1.3539   24.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
+        9.4334   -2.1203   23.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
+    10.3260   -1.7920   22.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
+        9.5607   -0.5667   21.3699 S   0  0  0  0  0  0  0  0  0  0  0  0
+        7.9641   -1.3976   21.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
+        7.1007   -0.5241   20.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
+        5.7930   -0.1276   20.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
+        5.2841    0.6934   19.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
+        6.2234    0.8796   18.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
+        6.0491    1.8209   16.9402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+        7.6812    0.0795   18.6678 S   0  0  0  0  0  0  0  0  0  0  0  0
+        9.5928   -3.4405   24.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
+    10.8197   -3.4856   25.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
+    11.0016   -4.9279   25.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
+        9.9315   -5.2800   26.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
+    10.3887   -4.7677   27.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
+        8.5793   -4.6419   26.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
+        8.3826   -4.0949   24.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1  2  2  0
+    2  3  1  0
+    2 12  1  0
+    3  4  1  0
+    4  5  1  0
+    5  6  1  0
+    6  7  2  0
+    7  8  1  0
+    8  9  2  0
+    9 10  1  0
+    9 11  1  0
+    11  6  1  0
+    12 13  1  0
+    13 14  1  0
+    14 15  1  0
+    15 16  1  0
+    15 17  1  0
+    17 18  1  0
+    18 12  1  0
+    M  END
+
+    $$$$
+    """
+    with open(
+        f"{EXECUTION_DIRECTORY}/{input_file_1}", mode="wt", encoding="utf8"
+    ) as input_file:
+        input_file.writelines(input_file_1_content)
 
     # Act
     r_wfid = start_workflow(
-        md, da, "simple-python-molprops", {"candidateMolecules": "C"}
+        md, da, "simple-python-molprops", {"candidateMolecules": input_file_1}
     )
 
     # Assert
@@ -256,5 +310,5 @@ def test_workflow_engine_simple_python_molprops(basic_engine):
     assert response["running_workflow_steps"][1]["done"]
     assert response["running_workflow_steps"][1]["success"]
     # This test should generate a file in the simulated project directory
-    assert project_file_exists(output_file_a)
-    assert project_file_exists(output_file_b)
+    assert project_file_exists(output_file_1)
+    assert project_file_exists(output_file_2)

tests/workflow-definitions/simple-python-molprops.yaml

@@ -33,7 +33,7 @@ steps:
       workflow-input: candidateMolecules
   outputs:
   - output: outputFile
-    as: __step1__out.smi
+    as: step1.out.smi
 
 - name: step2
   description: Add column 2
@@ -54,4 +54,4 @@ steps:
       output: outputFile
   outputs:
   - output: outputFile
-    as: __step2__out.smi
+    as: step2.out.smi

workflow/workflow_engine.py

@@ -284,6 +284,7 @@ def _handle_pod_message(self, msg: PodMessage) -> None:
     def _validate_step_command(
         self,
         *,
+        running_workflow_step_id: str,
         step: dict[str, Any],
         running_workflow_variables: dict[str, Any] | None = None,
     ) -> str | dict[str, Any]:
@@ -352,6 +353,35 @@ def _validate_step_command(
         #
         # TBD
 
+        wf_step_data, _ = self._wapi_adapter.get_workflow_steps_driving_this_step(
+            running_workflow_step_id=running_workflow_step_id,
+        )
+
+        wf_steps = wf_step_data.get("steps", [])
+        try:
+            previous_step = wf_steps[wf_step_data["caller_step_index"] - 1]
+        except IndexError:
+            previous_step = {}
+
+        inputs = step.get("inputs", [])
+        outputs = step.get("outputs", [])
+        previous_step_outputs = previous_step.get("outputs", [])
+
+        step_vars = self._set_step_variables(
+            inputs=inputs,
+            outputs=outputs,
+            previous_step_outputs=previous_step_outputs,
+            workflow_variables=all_variables,
+        )
+
+        all_variables |= step_vars
+        print("all_variables", all_variables)
+
+        self._wapi_adapter.set_running_workflow_step_variables(
+            running_workflow_step_id=running_workflow_step_id,
+            variables=all_variables,
+        )
+
         message, success = decode(
             job["command"], all_variables, "command", TextEncoding.JINJA2_3_0
         )
@@ -377,6 +407,7 @@ def _launch(
         # running workflow record)
         running_workflow_variables: dict[str, Any] | None = rwf.get("variables")
         error_or_variables: str | dict[str, Any] = self._validate_step_command(
+            running_workflow_step_id=rwfs_id,
             step=step,
             running_workflow_variables=running_workflow_variables,
         )
@@ -448,3 +479,38 @@ def _set_step_error(
             error_num=error,
             error_msg=error_msg,
         )
+
+    def _set_step_variables(
+        self,
+        inputs: list[dict[str, Any]],
+        outputs: list[dict[str, Any]],
+        previous_step_outputs: list[dict[str, Any]],
+        workflow_variables: dict[str, Any],
+    ) -> dict[str, Any]:
+        """Prepare input- and output variables for the following step.
+
+        Inputs are defined in step definition but their values may
+        come from previous step outputs.
+        """
+        result = {}
+
+        for item in inputs:
+            p_key = item["input"]
+            p_val = ""
+            val = item["from"]
+            if "workflow-input" in val.keys():
+                p_val = workflow_variables[val["workflow-input"]]
+            elif "step" in val.keys():
+                for out in previous_step_outputs:
+                    if out["output"] == val["output"]:
+                        p_val = out["as"]
+                        break
+
+            result[p_key] = p_val
+
+        for item in outputs:
+            p_key = item["output"]
+            p_val = item["as"]
+            result[p_key] = p_val
+
+        return result