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evaleev · Jan 7, 2024 · ee93781 · ee93781
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commit ee93781
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diff --git a/.github/workflows/ci_cmake.yml b/.github/workflows/ci_cmake.yml
@@ -20,6 +20,10 @@ jobs:
           - os: macos-latest
             cxx: clang++
             cc: clang
+          - build_type: Release
+            build_shared_libs: ON
+          - build_type: Debug
+            build_shared_libs: OFF
 
     name: "Repo • ${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}"
     runs-on: ${{ matrix.os }}
@@ -32,7 +36,7 @@ jobs:
       BUILD_CONFIG : >
         -G Ninja
         -DCMAKE_BUILD_TYPE=${{ matrix.build_type }}
-        -DBUILD_SHARED_LIBS=OFF
+        -DBUILD_SHARED_LIBS=${{ matrix.build_shared_libs }}
         -DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root'
         -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library
         -DWITH_MAX_AM=2;2
@@ -112,10 +116,154 @@ jobs:
         cmake -S ../.. -B build $BUILD_CONFIG --log-level=DEBUG
         cmake --build build --target check-libint2compiler
 
+    - name: Generate Libint export
+      if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
+      shell: bash
+      working-directory: ${{github.workspace}}/build/compiler
+      run: |
+        cmake --build build --target export
+        cd build && echo "ARTIFACT=`ls -1 libint*tgz`" >> $GITHUB_ENV
+
+    - name: Archive Library Tarball
+      if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.build_type == 'Release'}}
+      uses: actions/upload-artifact@v3
+      with:
+        if-no-files-found: error
+        name: ${{ runner.os }}-${{ matrix.cxx }}
+        path: ${{github.workspace}}/build/compiler/build/${{ env.ARTIFACT }}
+        retention-days: 1
+
     - name: Generate Libint library
       if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
       shell: bash
       working-directory: ${{github.workspace}}/build/compiler
       run: |
-        cmake --build build --target libint-library-generate
+        cmake --build build --target library check-libint2
+        cd build && echo "ARTIFACT=`ls -1 libint*tgz`" >> $GITHUB_ENV
+
+#rm -rf buildcm/ && cmake -S. -Bbuildcm -GNinja -DEXPORT_COMPRESSOR=bzip2 -DWITH_MAX_AM="2;2" -DWITH_ERI_MAX_AM="2;2" -DWITH_ERI3_MAX_AM="3;2" -DENABLE_ERI=1 -DENABLE_ERI3=1 -DMULTIPOLE_MAX_ORDER=2 -DBUILD_SHARED_LIBS=ON && time cmake --build buildcm --target check-libint2
+
+  build_export:
+    needs: build_repo
+    if: always() && (needs.build_repo.outputs.should_skip != 'true')
+    strategy:
+      fail-fast: false
+      matrix:
+        cfg:
+          - runs-on: ubuntu-latest
+            lane: ubuntu-gnu
+            libargs: >
+              -DBUILD_SHARED_LIBS=ON
+            testargs: ""
+
+          - runs-on: windows-latest
+            lane: windows-clang-cl
+            libargs: >
+              -GNinja
+              -DCMAKE_BUILD_TYPE=Release
+              -DBUILD_SHARED_LIBS=OFF
+              -DCMAKE_CXX_COMPILER=clang-cl
+              -DCMAKE_C_COMPILER=clang-cl
+            testargs: >
+              -GNinja
+              -DCMAKE_BUILD_TYPE=Release
+              -DCMAKE_CXX_COMPILER=clang-cl
+              -DCMAKE_C_COMPILER=clang-cl
+
+          - runs-on: macos-latest
+            lane: macos-clang
+            libargs: >
+              -DBUILD_SHARED_LIBS=ON
+            testargs: ""
+
+          - runs-on: ubuntu-latest
+            lane: ubuntu-intel
+            libargs: >
+              -DCMAKE_CXX_COMPILER=icpx
+              -DCMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}"
+            testargs: >
+              -DCMAKE_CXX_COMPILER=icpx
+              -DCMAKE_CXX_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}"
+
+    name: "Export • ${{ matrix.cfg.lane }}"
+    runs-on: ${{ matrix.cfg.runs-on }}
+
+    steps:
+    # Note we're not checking out the repo. All src from Linux tarball generated above.
+
+    - name: Write a Conda Env File
+      shell: bash -l {0}
+      run: |
+        cat > export.yaml <<EOF
+        name: test
+        channels:
+          - conda-forge
+        dependencies:
+          - cmake
+          - ninja
+          - cxx-compiler
+          - python
+          - boost
+          - eigen
+          - numpy
+          - scipy
+          - pybind11
+          #- dpcpp_linux-64
+        EOF
+        if [[ "${{ runner.os }}" == "Windows" ]]; then
+          sed -i "s/- cxx/#- cxx/g" export.yaml
+        fi
+        if [[ "${{ matrix.cfg.lane }}" == "ubuntu-intel" ]]; then
+          sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml
+        fi
+        cat export.yaml
+
+    - name: Create Conda Environment
+      uses: conda-incubator/setup-miniconda@v2
+      with:
+        miniforge-variant: Mambaforge
+        use-mamba: true
+        python-version: "3.9"
+        activate-environment: test
+        channels: conda-forge
+        environment-file: export.yaml
+        show-channel-urls: true
+
+    - name: Environment Information
+      shell: bash -l {0}
+      run: |
+        conda info
+        conda list
+
+    - name: Prepare compiler environment for Windows
+      if: ${{ runner.os == 'Windows' }}
+      uses: ilammy/msvc-dev-cmd@v1
+      with:
+        arch: x64
+
+    - uses: actions/download-artifact@v3
+      with:
+        name: Linux-g++-10
+
+    - name: Extract, Build, Install Libint Library
+      shell: bash -l {0}
+      run: |
+        tar -zxf libint*tgz
+        mkdir libint && mv libint-2*/* libint/ && cd libint/
+        cmake \
+          -S. \
+          -Bbuild \
+          -GNinja \
+          -DCMAKE_INSTALL_PREFIX="${{github.workspace}}/installed" \
+          -DCMAKE_CXX_COMPILER=${CXX} \
+          -DLIBINT2_PYTHON=OFF \
+          -DCMAKE_PREFIX_PATH="${CONDA_PREFIX}" \
+          ${{ matrix.cfg.libargs }}
+        cmake --build build --target install
+
+    - name: Test Libint library - unit tests
+      shell: bash -l {0}
+      working-directory: ${{github.workspace}}/libint/build
+      run: |
+        cmake --build . --target check
 
diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml
@@ -4,7 +4,7 @@ on:
   push:
     branches:
       - master
-  pull_request:
+  #pull_request:
 
 jobs:
   build_repo:

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,13 +1,9 @@
 cmake_minimum_required(VERSION 3.19)  # string(json
 cmake_policy(SET CMP0074 NEW)
-if (CMAKE_VERSION VERSION_GREATER_EQUAL "3.24.0")
+if (POLICY CMP0135)
     # Avoid warning about DOWNLOAD_EXTRACT_TIMESTAMP in CMake 3.24:
     cmake_policy(SET CMP0135 NEW)
-endif()
-if (CMAKE_VERSION VERSION_GREATER_EQUAL "3.25.0")
-    # needed by DynamicVersion
-    cmake_policy(SET CMP0140 NEW)
-endif()
+endif ()
 
 ############################# Version and Metadata #############################
 
@@ -111,6 +107,10 @@ option_with_default(LIBINT2_ENABLE_PYTHON
 option_with_default(LIBINT2_PREFIX_PYTHON_INSTALL
   "For LIBINT2_ENABLE_PYTHON=ON, whether to install the Python module in the Linux manner to CMAKE_INSTALL_PREFIX or to not install it. See target libint2-python-wheel for alternate installation in the Python manner to Python_EXECUTABLE's site-packages." OFF)
 
+option_with_print(BUILD_SHARED_LIBS
+  "Build Libint library as shared, not static" OFF)
+option_with_print(LIBINT2_BUILD_SHARED_AND_STATIC_LIBS
+  "Build both shared and static Libint libraries in one shot. Uses -fPIC." OFF)
 
 #  <<<  Which Integrals Classes, Which Derivative Levels  >>>
 
@@ -269,6 +269,8 @@ option_with_print(LIBINT_PROFILE
   "Turn on profiling instrumentation of the library. (Generated code will require C++11!)" OFF)
 option_with_print(LIBINT2_ENABLE_MPFR
   "Use GNU MPFR library for high-precision testing (EXPERTS ONLY). Consumed at library build-time." OFF)
+option_with_default(EXPORT_COMPRESSOR
+  "Export tarball with compression gzip or bzip2" gzip)
 # next one defined by `include(CTest)`
 message(STATUS "Showing option BUILD_TESTING: ${BUILD_TESTING}")
 
@@ -305,6 +307,16 @@ booleanize01(LIBINT_ACCUM_INTS)
 booleanize01(LIBINT_FLOP_COUNT)
 booleanize01(LIBINT_PROFILE)
 
+if (EXPORT_COMPRESSOR STREQUAL "gzip")
+    set(EXPORT_COMPRESSOR_CMD "cfz")
+    set(EXPORT_COMPRESSOR_EXT "tgz")
+elseif (EXPORT_COMPRESSOR STREQUAL "bzip2")
+    set(EXPORT_COMPRESSOR_CMD "jcf")
+    set(EXPORT_COMPRESSOR_EXT "tbz2")
+else()
+    message(FATAL_ERROR "No valid compressor; invoke CMake with -DEXPORT_COMPRESSOR=gzip|bzip2")
+endif()
+
 
 ################################## Dependencies #################################
 

diff --git a/INSTALL.md b/INSTALL.md
@@ -267,6 +267,8 @@ Note that options, docs, and CMake components are focused on the C++ interface,
 ### Build Library How (G L) (TARBALL)
 
 * `CMAKE_BUILD_TYPE` — G L — [Standard CMake variable](https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html) [Default=Release]
+* `BUILD_SHARED_LIBS` — L — Build Libint library as shared, not static. [Standard CMake variable](https://cmake.org/cmake/help/latest/variable/BUILD_SHARED_LIBS.html) [Default=OFF]
+* `LIBINT2_BUILD_SHARED_AND_STATIC_LIBS` — L — Build both shared and static Libint libraries in one shot. Uses `-fPIC`. [Default=OFF]
 
 ### Detecting Dependencies (G L C) (TARBALL)
 

diff --git a/cmake/modules/DynamicVersion.cmake b/cmake/modules/DynamicVersion.cmake
@@ -15,6 +15,11 @@ Helper module to get the project's version dynamically. Format is compatible wit
 
 include_guard()
 list(APPEND CMAKE_MESSAGE_CONTEXT DynamicVersion)
+if (POLICY CMP0140)
+  # Enable using return(PROPAGATE)
+  # TODO: Remove when cmake 3.25 is commonly distributed
+  cmake_policy(SET CMP0140 NEW)
+endif ()
 
 #[==============================================================================================[
 #                                         Preparations                                         #
@@ -118,9 +123,6 @@ function(dynamic_version)
     `${OUTPUT_FOLDER}/.git_commit`
       Current commit
 
-    `${OUTPUT_FOLDER}/.git_distance`
-      Current git distance from tag
-
     ## See also
     - [pypa/setuptools_scm](https://github.com/pypa/setuptools_scm)
 
@@ -227,10 +229,14 @@ function(dynamic_version)
             COMMAND_ERROR_IS_FATAL ANY)
 
     # Copy all configured files
-    foreach (file IN ITEMS .DynamicVersion.json .version .git_describe .git_commit .git_distance)
-        if (EXISTS ${file})
-            file(COPY_FILE ${ARGS_TMP_FOLDER}/${file} ${ARGS_OUTPUT_FOLDER}/${file})
-        endif ()
+    foreach (file IN ITEMS .DynamicVersion.json .version .git_describe .git_commit)
+        if (EXISTS ${ARGS_TMP_FOLDER}/${file})
+            if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.21)
+                file(COPY_FILE ${ARGS_TMP_FOLDER}/${file} ${ARGS_OUTPUT_FOLDER}/${file})
+            else ()
+                file(COPY ${ARGS_TMP_FOLDER}/${file} DESTINATION ${ARGS_OUTPUT_FOLDER}/)
+            endif ()
+         endif ()
     endforeach ()
 
     # Check configuration state
@@ -359,13 +365,13 @@ function(get_dynamic_version)
     # Set fallback values
     if (DEFINED ARGS_FALLBACK_VERSION)
         string(JSON data SET
-                ${data} version ${ARGS_FALLBACK_VERSION})
+                ${data} version \"${ARGS_FALLBACK_VERSION}\")
         file(WRITE ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${data})
         file(WRITE ${ARGS_TMP_FOLDER}/.version ${ARGS_FALLBACK_VERSION})
     endif ()
     if (DEFINED ARGS_FALLBACK_HASH)
         string(JSON data SET
-                ${data} commit ${ARGS_FALLBACK_HASH})
+                ${data} commit \"${ARGS_FALLBACK_HASH}\")
         file(WRITE ${ARGS_TMP_FOLDER}/.DynamicVersion.json ${data})
         file(WRITE ${ARGS_TMP_FOLDER}/.git_commit ${ARGS_FALLBACK_HASH})
     endif ()
@@ -403,8 +409,11 @@ function(get_dynamic_version)
                 ${data} version \"${CMAKE_MATCH_2}\")
         file(WRITE ${ARGS_TMP_FOLDER}/.version ${CMAKE_MATCH_2})
         # Get commit hash
+        # Cannot use Regex match from here, need to run string(REGEX MATCH) again
+        # https://gitlab.kitware.com/cmake/cmake/-/issues/23770
         file(STRINGS ${ARGS_GIT_ARCHIVAL_FILE} node
                 REGEX "^node:[ ]?(.*)")
+        string(REGEX MATCH "^node:[ ]?(.*)" node "${node}")
         string(JSON data SET
                 ${data} commit \"${CMAKE_MATCH_1}\")
         file(WRITE ${ARGS_TMP_FOLDER}/.git_commit ${CMAKE_MATCH_1})
@@ -433,13 +442,13 @@ function(get_dynamic_version)
                 OUTPUT_STRIP_TRAILING_WHITESPACE
                 COMMAND_ERROR_IS_FATAL ANY)
         # Get version and describe-name
-        execute_process(COMMAND ${GIT_EXECUTABLE} describe --tags --match=?[0-9.]*
+        execute_process(COMMAND ${GIT_EXECUTABLE} describe --tags --long --abbrev=8 --match=?[0-9.]*
                 WORKING_DIRECTORY ${ARGS_PROJECT_SOURCE}
                 OUTPUT_VARIABLE describe-name
                 OUTPUT_STRIP_TRAILING_WHITESPACE
                 COMMAND_ERROR_IS_FATAL ANY)
         # Match any part containing digits and periods (strips out rc and so on)
-        if (NOT describe-name MATCHES "^([v]?([0-9\\.]+).*)")
+        if (NOT describe-name MATCHES "^([v]?([0-9\\.]+)-([0-9]+)-g(.*))")
             message(${error_message_type}
                     "Version tag is ill-formatted\n"
                     "  Describe-name: ${describe-name}"
@@ -452,26 +461,13 @@ function(get_dynamic_version)
         string(JSON data SET
                 ${data} version \"${CMAKE_MATCH_2}\")
         file(WRITE ${ARGS_TMP_FOLDER}/.version ${CMAKE_MATCH_2})
+        string(JSON data SET
+                ${data} distance \"${CMAKE_MATCH_3}\")
+        string(JSON data SET
+                ${data} short_sha \"${CMAKE_MATCH_4}\")
         string(JSON data SET
                 ${data} commit \"${git-hash}\")
         file(WRITE ${ARGS_TMP_FOLDER}/.git_commit ${git-hash})
-        # Get full describe with distance
-        execute_process(COMMAND ${GIT_EXECUTABLE} describe --tags --long --match=?[0-9.]*
-                WORKING_DIRECTORY ${ARGS_PROJECT_SOURCE}
-                OUTPUT_VARIABLE describe-name-long
-                OUTPUT_STRIP_TRAILING_WHITESPACE
-                COMMAND_ERROR_IS_FATAL ANY)
-        # Match version (as above) and distance
-        if (NOT describe-name-long MATCHES "^([v]?([0-9\\.]+)-([0-9]+)-.*)")
-            message(${error_message_type}
-                    "Version tag is ill-formatted\n"
-                    "  Describe-name-long: ${describe-name-long}"
-            )
-            return()
-        endif ()
-        string(JSON data SET
-                ${data} distance \"${CMAKE_MATCH_3}\")
-        file(WRITE ${ARGS_TMP_FOLDER}/.git_distance ${CMAKE_MATCH_3})
         message(DEBUG
                 "Found appropriate tag from git"
         )
@@ -507,3 +503,5 @@ if (DynamicVersion_RUN)
     endif ()
     get_dynamic_version(${DynamicVersion_ARGS})
 endif ()
+
+list(POP_BACK CMAKE_MESSAGE_CONTEXT)
diff --git a/include/libint2/config2.h.cmake.in b/include/libint2/config2.h.cmake.in
@@ -40,7 +40,7 @@
 #define LIBINT2_ALIGN_SIZE @LIBINT2_ALIGN_SIZE@
 
 /* User-defined real type */
-#cmakedefine LIBINT2_REALTYPE "@LIBINT2_REALTYPE@"
+#cmakedefine LIBINT2_REALTYPE @LIBINT2_REALTYPE@
 
 /* Specifies the ordering of solid harmonics Gaussians in a shell. Retired Jan 2023 in favor of becoming a generator-time-only option */
 /* #cmakedefine LIBINT_SHGSHELL_ORDERING @LIBINT_SHGSHELL_ORDERING@ */

diff --git a/src/bin/CMakeLists.txt b/src/bin/CMakeLists.txt
@@ -2,8 +2,7 @@ add_subdirectory(libint)
 
 include(AddCustomTargetSubproject)
 add_custom_target_subproject(
-  libint2compiler
-  check
+  libint2compiler check  # target check-libint2compiler
   USES_TERMINAL
   COMMAND ${CMAKE_CTEST_COMMAND} -V -R "libint2/compiler"
   )