Add tests after building the wheel

.github/workflows/build-wheels.yml

@@ -32,14 +32,19 @@ jobs:
             fail-fast: true
             matrix:
                 os: [ubuntu-latest]
-                python: [cp38,cp39,cp310,cp311,cp312]
+                python: ['3.8', '3.9', '3.10', '3.11', '3.12']
                 arch: [x86_64]
         env:
             SCCACHE_GHA_ENABLED: "on"
         permissions:
             contents: write
         needs: tag
         steps:
+            - name: Set cibuildwheel Python version
+              run: |
+                python_version="${{ matrix.python }}"
+                cibw_python="cp${python_version/./}"
+                echo "CIBW_PYTHON=$cibw_python" >> $GITHUB_ENV
             - uses: actions/checkout@v4
               if: github.ref != 'refs/heads/master'
               with:
@@ -54,16 +59,21 @@ jobs:
             - name: Set up Python
               uses: actions/setup-python@v5
               with:
-                  python-version: 3.11
+                  python-version: ${{ matrix.python }}
             - name: Get dakota src
               run: make get-dakota-src
             - uses: pypa/cibuildwheel@v2.16
               env:
-                CIBW_BUILD: ${{ matrix.python }}*${{ matrix.arch }}
+                CIBW_BUILD: ${{ env.CIBW_PYTHON }}*${{ matrix.arch }}
+            - name: Run tests
+              run: |
+                pip install pytest
+                pip install ./wheelhouse/itis_dakota*.whl
+                make test
             - name: Upload wheels
               uses: actions/upload-artifact@v4
               with:
-                name: wheels-${{ matrix.os }}-${{ matrix.python }}-${{ matrix.arch }}
+                name: wheels-${{ matrix.os }}-${{ env.CIBW_PYTHON }}-${{ matrix.arch }}
                 path: ./wheelhouse/*.whl
 
     release:

.gitignore

@@ -7,3 +7,4 @@ dakota
 dakota_wheel-*
 wheelhouse
 itis_dakota/_version.py
+/wheel

CMakeLists.txt

@@ -10,12 +10,12 @@ set(PY_BUILD_CMAKE_LIB_DIRECTORY ${PY_BUILD_CMAKE_PACKAGE_NAME}-${PY_BUILD_CMAKE
 
 add_subdirectory(dakota EXCLUDE_FROM_ALL)
 
-add_custom_target(dakota_for_python ALL DEPENDS environment dakota_src ${Dakota_TPL_LIBRARIES})
+add_custom_target(dakota_for_python ALL DEPENDS environment dakota_src)
 
-#install(TARGETS dakota
-#        RUNTIME
-#        COMPONENT dakota_for_python
-#        DESTINATION ${PY_BUILD_CMAKE_BIN_DIRECTORY})
+# install(TARGETS dakota
+#         RUNTIME
+#         COMPONENT dakota_for_python
+#         DESTINATION ${PY_BUILD_CMAKE_BIN_DIRECTORY})
 
 install(TARGETS dakota_src
         LIBRARY

Makefile

@@ -4,9 +4,15 @@ all:
 wheel: cache-clean clean
 	CIBW_BUILD=cp311*x86_64 cibuildwheel --platform linux
 
-install:
+test:
+	python -m pytest
+
+install: cache-clean
 	pip install -v .
 
+pipwheel: cache-clean clean
+	pip wheel -v . -w wheel
+
 clean:
 	rm -rf dist/ wheel/ build/ *.whl wheelhouse/
 

pyproject.toml

@@ -77,3 +77,6 @@ DAKOTA_PYTHON_WRAPPER = "ON"
 DAKOTA_PYTHON_DIRECT_INTERFACE = "ON"
 BUILD_SHARED_LIBS = "OFF"
 CMAKE_POSITION_INDEPENDENT_CODE = "ON"
+
+[tool.pytest.ini_options]
+addopts = "--ignore=dakota/"   

tests/adasampling/adasampling.in

@@ -0,0 +1,48 @@
+environment
+    tabular_data
+        tabular_data_file
+            'dakota_tabular.dat'
+    top_method_pointer = 'ADAPTIVE_SAMPLING'
+
+    method
+        id_method = 'ADAPTIVE_SAMPLING'
+        adaptive_sampling
+            max_iterations 5
+            samples_on_emulator 20
+            fitness_metric gradient
+            initial_samples = 1
+            model_pointer = "TRUE_MODEL"
+            seed 41
+            batch_selection
+                naive
+            misc_options
+                'batch_size=10'
+
+    model
+        id_model = 'TRUE_MODEL'
+        single
+            interface_pointer = 'INTERFACE'
+            variables_pointer = 'VARIABLES'
+            responses_pointer = 'RESPONSES'
+
+    variables
+        id_variables = 'VARIABLES'
+        continuous_design = 2
+            descriptors       'PARAM1'   'PARAM2'
+            initial_point     0.5        1.0
+            lower_bounds      0.0        0.0
+            upper_bounds      1.0        2.0
+
+    interface,
+        id_interface = 'INTERFACE'
+        batch
+        python 
+            analysis_drivers
+                'evaluator'
+
+    responses
+        id_responses = 'RESPONSES'
+        descriptors 'OBJ1' 'OBJ2'
+        objective_functions = 2
+        no_gradients
+        no_hessians

tests/adasampling/disabled_adasampling.py

@@ -0,0 +1,36 @@
+import os
+import pathlib as pl
+
+import dakota.environment as dakenv
+
+script_dir = pl.Path(__file__).parent
+
+
+def evaluator(inputs):
+    # Get the continuous variables out of the input provided by dakota
+    params = inputs["cv"]
+    print(f"Evaluating {params}")
+
+    # Put the objective in the dakota 'fns' field of the output
+    outputs = {"fns": params}
+    return outputs
+
+
+def batch_evaluator(batch_input):
+    return map(evaluator, batch_input)
+
+
+def test_adasampling(tmp_path):
+    print("Starting dakota")
+    os.chdir(tmp_path)
+    dakota_conf_path = script_dir / "adasampling.in"
+    dakota_conf = dakota_conf_path.read_text()
+    study = dakenv.study(
+        callbacks={"evaluator": batch_evaluator}, input_string=dakota_conf
+    )
+
+    study.execute()
+
+
+if __name__ == "__main__":
+    test_adasampling()

tests/moga/moga.in

@@ -0,0 +1,46 @@
+# Specify the output file for tabular data
+environment
+    tabular_data
+        tabular_data_file
+            'dakota_tabular.dat'
+    top_method_pointer = 'MULTIOBJ_OPTIMIZATION'
+
+# Define the optimization method
+method
+    id_method = 'MULTIOBJ_OPTIMIZATION'
+    moga  # Multi-Objective Genetic Algorithm
+        model_pointer = "TRUE_MODEL"
+        seed 1234  # Set random seed for reproducibility
+        max_function_evaluations 100  # Maximum number of function evaluations
+
+# Define the model
+model
+    id_model = 'TRUE_MODEL'
+    single
+        interface_pointer = 'INTERFACE'
+        variables_pointer = 'VARIABLES'
+        responses_pointer = 'RESPONSES'
+
+# Define the variables
+variables
+    id_variables = 'VARIABLES'
+    continuous_design = 3  # Number of continuous design variables
+        descriptors       'PARAM1'   'PARAM2'   'PARAM3'
+        initial_point     2.0        3.0        4.0
+        lower_bounds      0.0        0.0        0.0
+        upper_bounds      10.0       10.0       10.0
+
+# Define the interface
+interface
+    id_interface = 'INTERFACE'
+    python 
+        analysis_drivers
+            'evaluator'  # Python script to evaluate the objectives
+
+# Define the responses
+responses
+    id_responses = 'RESPONSES'
+    descriptors 'OBJ1' 'OBJ2'
+    objective_functions = 2  # Number of objective functions
+    no_gradients  # Gradients will not be provided
+    no_hessians  # Hessians will not be provided

tests/moga/test_moga.py

@@ -0,0 +1,43 @@
+import os
+import pathlib as pl
+
+import dakota.environment as dakenv
+
+script_dir = pl.Path(__file__).parent
+
+def evaluate(x, y, z):
+    # Objective 1: Minimize the sum of squares
+    obj1 = x**2 + y**2 + z**2
+
+    # Objective 2: Maximize the product
+    obj2 = -(x * y * z)  # Negated because we conventionally minimize
+
+    return obj1, obj2
+
+
+def evaluator(inputs):
+    # Get the continuous variables out of the input provided by dakota
+    params = inputs["cv"]
+    #print(f"Evaluating {params}")
+
+    # Put the objective in the dakota 'fns' field of the output
+    outputs = {"fns": evaluate(*params)}
+    return outputs
+
+
+def test_moga(tmp_path):
+    print("Starting dakota")
+
+    os.chdir(tmp_path)
+    dakota_conf_path = script_dir / "moga.in"
+    dakota_conf = dakota_conf_path.read_text()
+    study = dakenv.study(
+        callbacks={"evaluator": evaluator},
+        input_string=dakota_conf,
+    )
+
+    study.execute()
+
+
+if __name__ == "__main__":
+    test_moga()

tests/simple/simple.in

@@ -0,0 +1,44 @@
+environment
+    tabular_data
+        tabular_data_file
+            'dakota_tabular.dat'
+    top_method_pointer = 'SAMPLING'
+
+    method
+        id_method = 'SAMPLING'
+        sampling 
+            sample_type lhs
+            samples 10
+            model_pointer = "TRUE_MODEL"
+            seed 1234
+
+    model
+        id_model = 'TRUE_MODEL'
+        single
+            interface_pointer = 'INTERFACE'
+            variables_pointer = 'VARIABLES'
+            responses_pointer = 'RESPONSES'
+
+    variables
+        id_variables = 'VARIABLES'
+        continuous_design = 2
+            descriptors       'PARAM1'   'PARAM2'
+            initial_point     0.5        1.0
+            lower_bounds      0.0        0.0
+            upper_bounds      1.0        2.0
+
+    interface,
+        id_interface = 'INTERFACE'
+        python 
+            analysis_drivers
+                'evaluator'
+            failure_capture
+                recover
+                    NaN NaN
+
+    responses
+        id_responses = 'RESPONSES'
+        descriptors 'OBJ1' 'OBJ2'
+        objective_functions = 2
+        no_gradients
+        no_hessians

tests/simple/test_simple.py

@@ -0,0 +1,37 @@
+import os
+import pathlib as pl
+
+import dakota.environment as dakenv
+
+script_dir = pl.Path(__file__).parent
+
+
+def evaluator(inputs):
+    # Get the continuous variables out of the input provided by dakota
+    params = inputs["cv"]
+    print(f"Evaluating {params}")
+
+    # Put the objective in the dakota 'fns' field of the output
+    outputs = {"fns": params, "failure": 1}
+
+    #return Exception()
+    return outputs
+
+
+def test_simple(tmp_path):
+    os.chdir(tmp_path)
+
+    print("Starting dakota")
+
+    dakota_conf_path = script_dir / "simple.in"
+    dakota_conf = dakota_conf_path.read_text()
+    study = dakenv.study(
+        callbacks={"evaluator": evaluator},
+        input_string=dakota_conf,
+    )
+
+    study.execute()
+
+
+if __name__ == "__main__":
+    test_simple()

tests/simple_batch/simple_batch.in

@@ -0,0 +1,42 @@
+environment
+    tabular_data
+        tabular_data_file
+            'dakota_tabular.dat'
+    top_method_pointer = 'SAMPLING'
+
+    method
+        id_method = 'SAMPLING'
+        sampling 
+            sample_type lhs
+            samples 10
+            model_pointer = "TRUE_MODEL"
+            seed 1234
+
+    model
+        id_model = 'TRUE_MODEL'
+        single
+            interface_pointer = 'INTERFACE'
+            variables_pointer = 'VARIABLES'
+            responses_pointer = 'RESPONSES'
+
+    variables
+        id_variables = 'VARIABLES'
+        continuous_design = 2
+            descriptors       'PARAM1'   'PARAM2'
+            initial_point     0.5        1.0
+            lower_bounds      0.0        0.0
+            upper_bounds      1.0        2.0
+
+    interface,
+        id_interface = 'INTERFACE'
+        batch
+        python 
+            analysis_drivers
+                'evaluator'
+
+    responses
+        id_responses = 'RESPONSES'
+        descriptors 'OBJ1' 'OBJ2'
+        objective_functions = 2
+        no_gradients
+        no_hessians