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Alan Christie
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test: Add test for options example (skipped)
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tests/test_workflow_engine_examples.py

Lines changed: 85 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -232,7 +232,6 @@ def test_workflow_engine_shortcut_example_1(basic_engine):
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assert project_file_exists(output_file_b)
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# @pytest.mark.skip(reason="The engine does not currently create the required variables")
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def test_workflow_engine_simple_python_molprops(basic_engine):
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# Arrange
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da, md = basic_engine
@@ -312,3 +311,88 @@ def test_workflow_engine_simple_python_molprops(basic_engine):
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# This test should generate a file in the simulated project directory
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assert project_file_exists(output_file_1)
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assert project_file_exists(output_file_2)
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@pytest.mark.skip(reason="The engine does not currently create the required variables")
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def test_workflow_engine_simple_python_molprops_with_option(basic_engine):
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# Arrange
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da, md = basic_engine
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# Make sure files that should be generated by the test
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# do not exist before we run the test.
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output_file_1 = "step1.out.smi"
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assert not project_file_exists(output_file_1)
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output_file_2 = "step2.out.smi"
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assert not project_file_exists(output_file_2)
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# And create the test's input file.
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input_file_1 = "input1.smi"
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input_file_1_content = """O=C(CSCc1ccc(Cl)s1)N1CCC(O)CC1
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RDKit 3D
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18 19 0 0 0 0 0 0 0 0999 V2000
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8.7102 -1.3539 24.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.4334 -2.1203 23.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3260 -1.7920 22.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.5607 -0.5667 21.3699 S 0 0 0 0 0 0 0 0 0 0 0 0
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7.9641 -1.3976 21.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1007 -0.5241 20.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7930 -0.1276 20.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2841 0.6934 19.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2234 0.8796 18.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0491 1.8209 16.9402 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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7.6812 0.0795 18.6678 S 0 0 0 0 0 0 0 0 0 0 0 0
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9.5928 -3.4405 24.2306 N 0 0 0 0 0 0 0 0 0 0 0 0
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10.8197 -3.4856 25.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0016 -4.9279 25.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9315 -5.2800 26.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.3887 -4.7677 27.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5793 -4.6419 26.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.3826 -4.0949 24.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 0
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2 3 1 0
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2 12 1 0
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3 4 1 0
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4 5 1 0
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5 6 1 0
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6 7 2 0
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7 8 1 0
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8 9 2 0
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9 10 1 0
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9 11 1 0
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11 6 1 0
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12 13 1 0
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13 14 1 0
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14 15 1 0
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15 16 1 0
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15 17 1 0
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17 18 1 0
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18 12 1 0
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M END
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$$$$
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"""
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with open(
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f"{EXECUTION_DIRECTORY}/{input_file_1}", mode="wt", encoding="utf8"
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) as input_file:
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input_file.writelines(input_file_1_content)
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# Act
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r_wfid = start_workflow(
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md,
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da,
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"simple-python-molprops-with-options",
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{"candidateMolecules": input_file_1},
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)
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# Assert
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wait_for_workflow(da, r_wfid)
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# Additional, detailed checks...
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# Check we only have one RunningWorkflowStep, and it succeeded
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response = da.get_running_workflow_steps(running_workflow_id=r_wfid)
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assert response["count"] == 2
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assert response["running_workflow_steps"][0]["done"]
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assert response["running_workflow_steps"][0]["success"]
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assert response["running_workflow_steps"][1]["done"]
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assert response["running_workflow_steps"][1]["success"]
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# This test should generate a file in the simulated project directory
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assert project_file_exists(output_file_1)
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assert project_file_exists(output_file_2)

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