Add post-build CTest validation tests

CMakeLists.txt

@@ -60,12 +60,16 @@ if(OPENTRIM_BUILD_GUI)
     find_package(QtDataBrowser REQUIRED)
 endif () ## BUILD GUI
 
+include(CTest)
+
 add_subdirectory(source)
 
 if (OPENTRIM_BUILD_TESTS)
     add_subdirectory(test/scattering_calc)
 endif () ## Tests
 
+add_subdirectory(test/post-build)
+
 include(CMakeSummary)
 
 

dist/OBS/opentrim.spec

@@ -1,5 +1,4 @@
 %global         debug_package     %{nil}
-%global         __strip           /bin/true
 
 Name:           opentrim
 Version:	       0
@@ -43,6 +42,7 @@ BuildRequires:  libqwt-qt5-dev
 BuildRequires:  libqt5svg5-dev
 BuildRequires:	 libeigen3-dev >= 3.4
 BuildRequires:	 libhdf5-dev
+BuildRequires:	 hdf5-tools
 
 %else
 
@@ -135,6 +135,9 @@ install -d %{buildroot}/%{_datadir}/%{name}/tests
 
 cp -r test/%{name}/* %{buildroot}/%{_datadir}/%{name}/tests/
 
+%check
+%ctest "-V" "-j1"
+
 %post libs -p /sbin/ldconfig
 
 %postun libs -p /sbin/ldconfig

test/post-build/CMakeLists.txt

@@ -0,0 +1,41 @@
+find_program(H5DIFF_EXECUTABLE h5diff REQUIRED)
+
+# loop over the test cases
+foreach(N IN ITEMS 1 2 3)
+
+    # Do it with 1 or 2 threads
+    foreach(J IN ITEMS 1 2)
+
+        # Test 1 (fixture setup): run opentrim with J threads, produce out${N}j${J}.h5
+        add_test(NAME PostBuild_RunSim_${N}_${J}
+            COMMAND "$<TARGET_FILE:opentrim_exe>"
+                -f "${CMAKE_CURRENT_SOURCE_DIR}/in${N}.json"
+                -j ${J} -o out${N}j${J}
+            WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}"
+        )
+        set_tests_properties(PostBuild_RunSim_${N}_${J} PROPERTIES
+            FIXTURES_SETUP PostBuildFixture_${N}_${J}
+        )
+
+        # Test 2: compare produced out${N}j${J}.h5 against template using h5diff
+        add_test(NAME PostBuild_Compare_${N}_${J}
+            COMMAND "${CMAKE_COMMAND}"
+                "-DH5DIFF=${H5DIFF_EXECUTABLE}"
+                "-DPRODUCED=${CMAKE_CURRENT_BINARY_DIR}/out${N}j${J}.h5"
+                "-DTEMPLATE=${CMAKE_CURRENT_SOURCE_DIR}/out${N}j${J}.h5"
+                -P "${CMAKE_CURRENT_SOURCE_DIR}/compare.cmake"
+        )
+        set_tests_properties(PostBuild_Compare_${N}_${J} PROPERTIES
+            FIXTURES_REQUIRED PostBuildFixture_${N}_${J}
+        )
+
+        # Fixture cleanup
+        add_test(NAME PostBuild_Cleanup_${N}_${J}
+            COMMAND "${CMAKE_COMMAND}" -E rm -f "${CMAKE_CURRENT_BINARY_DIR}/out${N}j${J}.h5"
+        )
+        set_tests_properties(PostBuild_Cleanup_${N}_${J} PROPERTIES
+            FIXTURES_CLEANUP PostBuildFixture_${N}_${J}
+        )
+
+    endforeach()
+endforeach()

test/post-build/compare.cmake

@@ -0,0 +1,64 @@
+set(physics_datasets
+    /tally/damage_events/Implantations
+    /tally/damage_events/Recombinations
+    /tally/damage_events/Replacements
+    /tally/damage_events/Vacancies
+    /tally/energy_deposition/Ionization
+    /tally/energy_deposition/Lattice
+    /tally/energy_deposition/Lost
+    /tally/energy_deposition/Stored
+    /tally/ion_stat/Collisions
+    /tally/ion_stat/Flight_path
+    /tally/ion_stat/Lost
+    /tally/pka_damage/Pka
+    /tally/pka_damage/Pka_energy
+    /tally/pka_damage/Tdam
+    /tally/pka_damage/Tdam_LSS
+    /tally/pka_damage/Vnrt
+    /tally/pka_damage/Vnrt_LSS
+    /tally/totals/data
+)
+
+set(error_datasets
+    /tally/damage_events/Implantations_sem
+    /tally/damage_events/Recombinations_sem
+    /tally/damage_events/Replacements_sem
+    /tally/damage_events/Vacancies_sem
+    /tally/energy_deposition/Ionization_sem
+    /tally/energy_deposition/Lattice_sem
+    /tally/energy_deposition/Lost_sem
+    /tally/energy_deposition/Stored_sem
+    /tally/ion_stat/Collisions_sem
+    /tally/ion_stat/Flight_path_sem
+    /tally/ion_stat/Lost_sem
+    /tally/pka_damage/Pka_sem
+    /tally/pka_damage/Pka_energy_sem
+    /tally/pka_damage/Tdam_sem
+    /tally/pka_damage/Tdam_LSS_sem
+    /tally/pka_damage/Vnrt_sem
+    /tally/pka_damage/Vnrt_LSS_sem
+    /tally/totals/data_sem
+)
+
+foreach(target IN LISTS physics_datasets)
+    execute_process(
+        COMMAND "${H5DIFF}" -v --relative=1e-9 "${PRODUCED}" "${TEMPLATE}" "${target}"
+        RESULT_VARIABLE result
+        OUTPUT_VARIABLE output
+        ERROR_VARIABLE error
+    )
+    if(result)
+        message(FATAL_ERROR "h5diff mismatch in ${target}:\n${output}${error}")
+    endif()
+endforeach()
+foreach(target IN LISTS error_datasets)
+    execute_process(
+        COMMAND "${H5DIFF}" -v --relative=1e-6 "${PRODUCED}" "${TEMPLATE}" "${target}"
+        RESULT_VARIABLE result
+        OUTPUT_VARIABLE output
+        ERROR_VARIABLE error
+    )
+    if(result)
+        message(FATAL_ERROR "h5diff mismatch in ${target}:\n${output}${error}")
+    endif()
+endforeach()

test/post-build/in1.json

@@ -0,0 +1,76 @@
+{
+    "Run": {
+        "max_no_ions": 100,
+        "threads": 0
+    },
+    "Transport": {
+        "flight_path_type": "Variable"
+    },
+    "IonBeam": {
+        "ion": {
+            "symbol": "Fe",
+            "atomic_mass": 55.935
+        },
+        "energy_distribution": {
+            "center": 2e6
+        },
+        "spatial_distribution": {
+            "center": [
+                0,
+                600,
+                600
+            ]
+        }
+    },
+    "Target": {
+        "size": [
+            1200,
+            1200,
+            1200
+        ],
+        "cell_count": [
+            100,
+            1,
+            1
+        ],
+        "periodic_bc": [
+            0,
+            1,
+            1
+        ],
+        "materials": [
+            {
+                "id": "Fe",
+                "density": 7.8658,
+                "composition": [
+                    {
+                        "element": {
+                            "symbol": "Fe"
+                        },
+                        "X": 1,
+                        "Ed": 40,
+                        "El": 3,
+                        "Es": 3,
+                        "Er": 40,
+                        "Rc": 0.8
+                    }
+                ]
+            }
+        ],
+        "regions": [
+            {
+                "id": "R1",
+                "material_id": "Fe",
+                "size": [
+                    1200,
+                    1200,
+                    1200
+                ]
+            }
+        ]
+    },
+    "Output": {
+        "title": "2MeV Fe on Fe",
+        "outfilename": "out1"
+    }
+}

test/post-build/in2.json

@@ -0,0 +1,85 @@
+{
+    "Run": {
+        "max_no_ions": 50,
+        "threads": 0
+    },
+    "Simulation": {
+        "nrt_calculation": "NRT_average"
+    },
+    "IonBeam": {
+        "ion": {
+            "symbol": "Xe",
+            "atomic_mass": 131.904
+        },
+        "energy_distribution": {
+            "center": 3e6
+        },
+        "spatial_distribution": {
+            "center": [
+                0,
+                600,
+                600
+            ]
+        }
+    },
+    "Target": {
+        "size": [
+            1200,
+            1200,
+            1200
+        ],
+        "cell_count": [
+            100,
+            1,
+            1
+        ],
+        "periodic_bc": [
+            0,
+            1,
+            1
+        ],
+        "materials": [
+            {
+                "id": "Uranium oxide",
+                "density": 10.97,
+                "composition": [
+                    {
+                        "element": {
+                            "symbol": "U"
+                        },
+                        "X": 1,
+                        "Ed": 40,
+                        "El": 4,
+                        "Es": 4,
+                        "Er": 20
+                    },
+                    {
+                        "element": {
+                            "symbol": "O"
+                        },
+                        "X": 2,
+                        "Ed": 20,
+                        "El": 2,
+                        "Es": 2,
+                        "Er": 20
+                    }
+                ]
+            }
+        ],
+        "regions": [
+            {
+                "id": "R1",
+                "material_id": "Uranium oxide",
+                "size": [
+                    1200,
+                    1200,
+                    1200
+                ]
+            }
+        ]
+    },
+    "Output": {
+        "title": "3MeV Xe on UO2",
+        "outfilename": "out2"
+    }
+}

test/post-build/in3.json

@@ -0,0 +1,75 @@
+{
+    "Run": {
+        "max_no_ions": 10000,
+        "threads": 0
+    },
+    "Transport": {
+        "flight_path_type": "Variable"
+    },
+    "IonBeam": {
+        "ion": {
+            "symbol": "H",
+            "atomic_mass": 1.00784
+        },
+        "energy_distribution": {
+            "center": 3e6
+        },
+        "spatial_distribution": {
+            "center": [
+                0,
+                5000,
+                5000
+            ]
+        }
+    },
+    "Target": {
+        "size": [
+            50000,
+            10000,
+            10000
+        ],
+        "cell_count": [
+            100,
+            1,
+            1
+        ],
+        "periodic_bc": [
+            0,
+            1,
+            1
+        ],
+        "materials": [
+            {
+                "id": "Fe",
+                "density": 7.8658, // g/cm^3
+                "composition": [
+                    {
+                        "element": {
+                            "symbol": "Fe"
+                        },
+                        "X": 1,
+                        "Ed": 40,
+                        "El": 3,
+                        "Es": 3,
+                        "Er": 40
+                    }
+                ]
+            }
+        ],
+        "regions": [
+            {
+                "id": "R1",
+                "material_id": "Fe",
+                "size": [
+                    50000,
+                    10000,
+                    10000
+                ]
+            }
+        ]
+    },
+    "Output": {
+        "title": "3 MeV H on Fe",
+        "outfilename": "out3"
+    }
+}