feat: add input validation for setup tools

.cmake/slakos.cmake

@@ -1,28 +1,166 @@
-include(FetchContent)
+set(
+    PQ_SLAKOS_SOURCE_DIR
+    ""
+    CACHE PATH
+    "Path to preseeded 3ob and matsci directories for offline builds"
+)
 
-function(CloneRepository repositoryURL sourceDir)
-    #Commands are left empty so that we only checkout the source and no not perform any kind of build
-    if (EXISTS ${sourceDir})
-        message("Directory ${sourceDir} already exists. Skipping cloning of ${repositoryURL}")
-        return()
+function(ValidateSlakosSet source_dir set_name)
+    foreach(required_path IN ITEMS
+        LICENSE
+        README
+        RELEASE.md
+        CHANGELOG.md
+    )
+        if(NOT EXISTS "${source_dir}/${required_path}")
+            message(
+                FATAL_ERROR
+                "${set_name} data is missing ${source_dir}/${required_path}"
+            )
+        endif()
+    endforeach()
+
+    if(NOT IS_DIRECTORY "${source_dir}/skfiles")
+        message(
+            FATAL_ERROR
+            "${set_name} data is missing ${source_dir}/skfiles"
+        )
+    endif()
+
+    file(GLOB slakos_files "${source_dir}/skfiles/*.skf")
+    if(NOT slakos_files)
+        message(FATAL_ERROR "${set_name} contains no Slater-Koster files")
+    endif()
+endfunction()
+
+function(CheckoutRepository repository_url source_dir revision)
+    if(NOT EXISTS "${source_dir}/.git")
+        if(EXISTS "${source_dir}")
+            message(
+                FATAL_ERROR
+                "${source_dir} exists but is not a Git checkout"
+            )
+        endif()
+
+        execute_process(
+            COMMAND
+                "${GIT_EXECUTABLE}" clone --no-checkout
+                "${repository_url}" "${source_dir}"
+            RESULT_VARIABLE clone_result
+        )
+        if(NOT clone_result EQUAL 0)
+            message(FATAL_ERROR "Failed to clone ${repository_url}")
+        endif()
     endif()
 
-    message("Starting to clone ${repositoryURL} into ${sourceDir}")
     execute_process(
-        COMMAND git clone ${repositoryURL} ${sourceDir}
-        RESULT_VARIABLE result
+        COMMAND
+            "${GIT_EXECUTABLE}" -C "${source_dir}"
+            cat-file -e "${revision}^{commit}"
+        RESULT_VARIABLE revision_available
+        OUTPUT_QUIET
+        ERROR_QUIET
     )
+    if(NOT revision_available EQUAL 0)
+        execute_process(
+            COMMAND
+                "${GIT_EXECUTABLE}" -C "${source_dir}"
+                fetch --depth 1 origin "${revision}"
+            RESULT_VARIABLE fetch_result
+        )
+        if(NOT fetch_result EQUAL 0)
+            message(
+                FATAL_ERROR
+                "Failed to fetch ${revision} from ${repository_url}"
+            )
+        endif()
+    endif()
 
-    if(NOT ${result} EQUAL 0)
-        message(FATAL_ERROR "Failed to clone from ${repositoryURL}")
+    execute_process(
+        COMMAND
+            "${GIT_EXECUTABLE}" -C "${source_dir}"
+            checkout --detach "${revision}"
+        RESULT_VARIABLE checkout_result
+        OUTPUT_QUIET
+        ERROR_QUIET
+    )
+    if(NOT checkout_result EQUAL 0)
+        message(FATAL_ERROR "Failed to checkout ${revision} in ${source_dir}")
     endif()
-endfunction(CloneRepository)
 
-# fetch 3ob slakos files
-CloneRepository("https://github.com/dftbparams/3ob.git" "${CMAKE_BINARY_DIR}/external/slakos/3ob")
+    execute_process(
+        COMMAND "${GIT_EXECUTABLE}" -C "${source_dir}" rev-parse HEAD
+        RESULT_VARIABLE revision_result
+        OUTPUT_VARIABLE actual_revision
+        OUTPUT_STRIP_TRAILING_WHITESPACE
+    )
+    if(NOT revision_result EQUAL 0 OR
+       NOT "${actual_revision}" STREQUAL "${revision}")
+        message(
+            FATAL_ERROR
+            "Expected ${revision} in ${source_dir}, found ${actual_revision}"
+        )
+    endif()
 
-# fetch matsci files
-CloneRepository("https://github.com/dftbparams/matsci.git" "${CMAKE_BINARY_DIR}/external/slakos/matsci")
+    execute_process(
+        COMMAND "${GIT_EXECUTABLE}" -C "${source_dir}" status --porcelain
+        RESULT_VARIABLE status_result
+        OUTPUT_VARIABLE checkout_status
+        OUTPUT_STRIP_TRAILING_WHITESPACE
+    )
+    if(NOT status_result EQUAL 0 OR NOT "${checkout_status}" STREQUAL "")
+        message(
+            FATAL_ERROR
+            "${source_dir} contains uncommitted or untracked files"
+        )
+    endif()
+endfunction()
+
+set(SLAKOS_3OB_REVISION "c5e165cb65f80f6b4e054c99e3f770ac3b8a4ecc")
+set(SLAKOS_MATSCI_REVISION "57016b4363fd6180f6edff662e5fbaa95276b4bd")
+
+if(PQ_SLAKOS_SOURCE_DIR)
+    get_filename_component(
+        SLAKOS_SOURCE_DIR
+        "${PQ_SLAKOS_SOURCE_DIR}"
+        ABSOLUTE
+        BASE_DIR "${CMAKE_SOURCE_DIR}"
+    )
+    message(STATUS "Using preseeded Slater-Koster data: ${SLAKOS_SOURCE_DIR}")
+else()
+    find_package(Git REQUIRED)
+    set(SLAKOS_SOURCE_DIR "${CMAKE_BINARY_DIR}/external/slakos")
+    CheckoutRepository(
+        "https://github.com/dftbparams/3ob.git"
+        "${SLAKOS_SOURCE_DIR}/3ob"
+        "${SLAKOS_3OB_REVISION}"
+    )
+    CheckoutRepository(
+        "https://github.com/dftbparams/matsci.git"
+        "${SLAKOS_SOURCE_DIR}/matsci"
+        "${SLAKOS_MATSCI_REVISION}"
+    )
+endif()
+
+ValidateSlakosSet("${SLAKOS_SOURCE_DIR}/3ob" "3ob")
+ValidateSlakosSet("${SLAKOS_SOURCE_DIR}/matsci" "matsci")
 
 # define directory for 3ob and matsci for preprocessor
-add_compile_definitions(__SLAKOS_DIR__="${CMAKE_BINARY_DIR}/external/slakos/")
+add_compile_definitions(__SLAKOS_DIR__="${SLAKOS_SOURCE_DIR}/")
+
+foreach(slakos_set IN ITEMS 3ob matsci)
+    install(
+        DIRECTORY "${SLAKOS_SOURCE_DIR}/${slakos_set}/skfiles"
+        DESTINATION "share/PQ/slakos/${slakos_set}"
+        COMPONENT slakos
+    )
+    install(
+        FILES
+            "${SLAKOS_SOURCE_DIR}/${slakos_set}/LICENSE"
+            "${SLAKOS_SOURCE_DIR}/${slakos_set}/README"
+            "${SLAKOS_SOURCE_DIR}/${slakos_set}/RELEASE.md"
+            "${SLAKOS_SOURCE_DIR}/${slakos_set}/CHANGELOG.md"
+        DESTINATION "share/PQ/slakos/${slakos_set}"
+        COMPONENT slakos
+    )
+endforeach()

CMakeLists.txt

@@ -48,9 +48,11 @@ else()
     # *****************
     # set install rpath
     # *****************
-    SET(CMAKE_INSTALL_RPATH
-        "${CMAKE_INSTALL_PREFIX}/lib/;${CMAKE_INSTALL_PREFIX}/lib/tools/;"
-    )
+    if(APPLE)
+        set(CMAKE_INSTALL_RPATH "@loader_path/../lib;@loader_path")
+    else()
+        set(CMAKE_INSTALL_RPATH "$ORIGIN/../lib;$ORIGIN")
+    endif()
     set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
 endif()
 

apps/CMakeLists.txt

@@ -1,11 +1,29 @@
 add_executable(PQ
   PQ.cpp
+  capabilities.cpp
+  validation.cpp
 )
 
 target_include_directories(PQ
   PUBLIC ${CODE_INCLUDE_DIR}
 )
 
+if(NOT DEFINED BUILD_WITH_PYBIND11)
+  set(BUILD_WITH_PYBIND11 OFF)
+endif()
+
+target_compile_definitions(PQ
+  PRIVATE
+  PQ_BUILD_WITH_ASE=$<BOOL:${BUILD_WITH_ASE}>
+  PQ_BUILD_WITH_MPI=$<BOOL:${BUILD_WITH_MPI}>
+  PQ_BUILD_WITH_KOKKOS=$<BOOL:${BUILD_WITH_KOKKOS}>
+  PQ_BUILD_WITH_PYTHON_BINDINGS=$<BOOL:${BUILD_WITH_PYTHON_BINDINGS}>
+  PQ_BUILD_WITH_PYTHON_EMBEDDING=$<BOOL:${BUILD_WITH_PYBIND11}>
+  PQ_BUILD_SHARED=$<BOOL:${BUILD_SHARED_LIBS}>
+  PQ_BUILD_STATIC=$<NOT:$<BOOL:${BUILD_SHARED_LIBS}>>
+  PQ_BUILD_WITH_SINGULARITY=$<BOOL:${BUILD_WITH_SINGULARITY}>
+)
+
 target_link_libraries(PQ
   PUBLIC
   PQ_input
@@ -30,5 +48,58 @@ if(BUILD_WITH_PYBIND11)
 endif()
 
 install(TARGETS PQ
-  DESTINATION ${CMAKE_INSTALL_PREFIX}/bin
+  DESTINATION bin
 )
+
+if(BUILD_WITH_TESTS)
+  add_test(
+    NAME testPQCli
+    COMMAND
+      ${CMAKE_COMMAND}
+      -DPQ_EXECUTABLE=$<TARGET_FILE:PQ>
+      -DEXPECTED_VERSION=${GIT_VERSION}
+      -DEXPECTED_ASE=${BUILD_WITH_ASE}
+      -DEXPECTED_MPI=${BUILD_WITH_MPI}
+      -DEXPECTED_KOKKOS=${BUILD_WITH_KOKKOS}
+      -DEXPECTED_PYTHON_BINDINGS=${BUILD_WITH_PYTHON_BINDINGS}
+      -DEXPECTED_PYTHON_EMBEDDING=${BUILD_WITH_PYBIND11}
+      -DEXPECTED_SHARED=${BUILD_SHARED_LIBS}
+      -DEXPECTED_SINGULARITY=${BUILD_WITH_SINGULARITY}
+      -P ${PROJECT_SOURCE_DIR}/tests/cmake/testPQCli.cmake
+  )
+  set_property(TEST testPQCli PROPERTY LABELS input)
+
+  add_test(
+    NAME testPQValidation
+    COMMAND
+      ${CMAKE_COMMAND}
+      -DPQ_EXECUTABLE=$<TARGET_FILE:PQ>
+      -DEXPECTED_ASE=${BUILD_WITH_ASE}
+      -DEXPECTED_SHARED=${BUILD_SHARED_LIBS}
+      -DEXPECTED_SINGULARITY=${BUILD_WITH_SINGULARITY}
+      -DVALIDATION_FIXTURE_DIR=${PROJECT_SOURCE_DIR}/tests/regression/fixtures/mm-md-smoke
+      -DVALIDATION_WORK_DIR=${CMAKE_CURRENT_BINARY_DIR}/pq-cli-validation
+      -P ${PROJECT_SOURCE_DIR}/tests/cmake/testPQValidation.cmake
+  )
+  set_property(TEST testPQValidation PROPERTY LABELS input)
+  set_property(
+    TEST testPQValidation
+    PROPERTY ENVIRONMENT
+             "GMON_OUT_PREFIX=${CMAKE_CURRENT_BINARY_DIR}/CMakeFiles/pq-validation-gmon"
+  )
+
+  if(BUILD_WITH_ASE)
+    add_test(
+      NAME testPQSlakosInstall
+      COMMAND
+        ${CMAKE_COMMAND}
+        -DPQ_EXECUTABLE=$<TARGET_FILE:PQ>
+        -DBUILD_DIR=${CMAKE_BINARY_DIR}
+        -DSLAKOS_SOURCE_DIR=${SLAKOS_SOURCE_DIR}
+        -DSTAGING_PREFIX=${CMAKE_CURRENT_BINARY_DIR}/pq-slakos-install
+        -DMM_FIXTURE_DIR=${PROJECT_SOURCE_DIR}/tests/regression/fixtures/mm-md-smoke
+        -P ${PROJECT_SOURCE_DIR}/tests/cmake/testPQSlakosInstall.cmake
+    )
+    set_property(TEST testPQSlakosInstall PROPERTY LABELS input)
+  endif()
+endif()