add subproject, c++ ho, fortran, python, c++ compiled

take 2 take 3 c++ ho testing take 2 try 3 take 4 take 5 take 6 take 7 take 8 take 8 take 9 fortran try 2 try 3 try 4 try 5 python try 2 try 3 try 4 try 5 try 6 try 7 try 8 try 9 try 10 try 11 try 12 try 13 try 14 try 15 try 16 try 17 helps to spell var correctly try 18 try 19 try 20 try 21 try 22 try 22 try 24
evaleev · Jan 16, 2024 · 0961899 · 0961899
1 parent ee93781
commit 0961899
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diff --git a/.github/workflows/ci_cmake.yml b/.github/workflows/ci_cmake.yml
@@ -13,19 +13,35 @@ jobs:
       matrix:
         build_type : [ Release, Debug ]
         os : [ macos-latest, ubuntu-20.04 ]
+        subproject : [ ON, OFF ]
+        exclude:
+          - build_type: Release
+            subproject: ON
         include:
           - os: ubuntu-20.04
             cxx: g++-10
             cc: gcc-10
+            compressor: gzip
           - os: macos-latest
             cxx: clang++
             cc: clang
-          - build_type: Release
-            build_shared_libs: ON
+            compressor: bzip2
           - build_type: Debug
             build_shared_libs: OFF
+            do_fortran: ON
+          - build_type: Release
+            build_shared_libs: ON
+            os: ubuntu-20.04
+            do_fortran: ON
+          - build_type: Release
+            build_shared_libs: ON
+            os: macos-latest
+            do_fortran: OFF
+          # someday when mac+fortran+shared is fixed (plus universal do_fortran: ON)
+          #- build_type: Release
+          #  build_shared_libs: ON
 
-    name: "Repo • ${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}"
+    name: "Repo • ${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }} shared=${{ matrix.build_shared_libs }} fetch=${{ matrix.subproject }}"
     runs-on: ${{ matrix.os }}
     env:
       CC: ${{ matrix.cc }}
@@ -35,19 +51,23 @@ jobs:
       CCACHE_COMPRESSLEVEL : 6
       BUILD_CONFIG : >
         -G Ninja
-        -DCMAKE_BUILD_TYPE=${{ matrix.build_type }}
-        -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
-        -DWITH_ERI_MAX_AM=2;2
-        -DWITH_ERI3_MAX_AM=3;2
-        -DENABLE_ERI=1
-        -DENABLE_ERI3=1
-        -DENABLE_ONEBODY=1
-        -DDISABLE_ONEBODY_PROPERTY_DERIVS=ON
-        -DMULTIPOLE_MAX_ORDER=2
-        -DLIBINT2_ENABLE_PYTHON=ON
+        -D CMAKE_BUILD_TYPE=${{ matrix.build_type }}
+        -D BUILD_SHARED_LIBS=${{ matrix.build_shared_libs }}
+        -D LIBINT_BUILD_LIBRARY_AS_SUBPROJECT=${{ matrix.subproject }}
+        -D CMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library
+        -D WITH_MAX_AM=2;2
+        -D WITH_ERI_MAX_AM=2;2
+        -D WITH_ERI3_MAX_AM=3;2
+        -D ENABLE_ERI=1
+        -D ENABLE_ERI3=1
+        -D ENABLE_ONEBODY=1
+        -D DISABLE_ONEBODY_PROPERTY_DERIVS=ON
+        -D MULTIPOLE_MAX_ORDER=2
+        -D LIBINT2_REQUIRE_CXX_API_COMPILED=ON
+        -D LIBINT2_ENABLE_FORTRAN=${{ matrix.do_fortran }}
+        -D LIBINT2_ENABLE_PYTHON=ON
+        -D Python_EXECUTABLE=${{ matrix.os == 'macos-latest' && '/usr/local/Frameworks/Python.framework/Versions/3.11/bin/python3.11' || '/usr/bin/python3.8' }}
+        -D EXPORT_COMPRESSOR=${{ matrix.compressor }}
 
     outputs:
       should_skip: ${{ steps.skip_check.outputs.should_skip }}
@@ -66,8 +86,6 @@ jobs:
 
     - name: Create Build Environment
       if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
-      # Some projects don't allow in-source building, so create a separate build directory
-      # We'll use this as our working directory for all subsequent commands
       run: |
         cmake -E make_directory ${{github.workspace}}/build/compiler
         cmake -E make_directory ${{github.workspace}}/build/library
@@ -105,7 +123,7 @@ jobs:
         restore-keys: |
           ${{ matrix.config.name }}-ccache-
 
-    - name: Generate Libint generator
+    - name: Build Libint generator
       if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
       # Use a bash shell so we can use the same syntax for environment variable
       # access regardless of the host operating system
@@ -116,34 +134,45 @@ jobs:
         cmake -S ../.. -B build $BUILD_CONFIG --log-level=DEBUG
         cmake --build build --target check-libint2compiler
 
-    - name: Generate Libint export
+    - name: Generate Libint library tarball
       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
+        cd build && echo "ARTIFACT=`ls -1 libint*z*`" >> $GITHUB_ENV
 
-    - name: Archive Library Tarball
-      if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.build_type == 'Release'}}
+    - name: Archive Libint 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
+    - name: Build Libint library (FetchContent=${{ matrix.subproject }})
+      if: ${{ steps.skip_check.outputs.should_skip }}
+      shell: bash
+      working-directory: ${{github.workspace}}/build/compiler
+      run: cmake --build build
+
+    - name: Test Libint library - unit tests
       if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
       shell: bash
       working-directory: ${{github.workspace}}/build/compiler
-      run: |
-        cmake --build build --target library check-libint2
-        cd build && echo "ARTIFACT=`ls -1 libint*tgz`" >> $GITHUB_ENV
+      run: CTEST_PARALLEL_LEVEL=2 cmake --build build --target check-libint2
 
-#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
+    - name: Build & Test Python bindings
+      if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
+      shell: bash
+      working-directory: ${{github.workspace}}/build/compiler
+      run: cmake --build build --target check-python
 
   build_export:
+    # to debug the second stage, it is handy to short-circuit the first stage:
+    # * suppress steps beyond "Archive Library Tarball" with "if: false"
+    # * for further reduction, run mostly Linux lanes with "os : [ ubuntu-20.04 ]"
     needs: build_repo
     if: always() && (needs.build_repo.outputs.should_skip != 'true')
     strategy:
@@ -153,44 +182,51 @@ jobs:
           - runs-on: ubuntu-latest
             lane: ubuntu-gnu
             libargs: >
-              -DBUILD_SHARED_LIBS=ON
+              -D BUILD_SHARED_LIBS=ON
+              -D LIBINT2_ENABLE_FORTRAN=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
+              -G Ninja
+              -D CMAKE_BUILD_TYPE=Release
+              -D BUILD_SHARED_LIBS=OFF
+              -D CMAKE_CXX_COMPILER=clang-cl
+              -D CMAKE_C_COMPILER=clang-cl
             testargs: >
-              -GNinja
-              -DCMAKE_BUILD_TYPE=Release
-              -DCMAKE_CXX_COMPILER=clang-cl
-              -DCMAKE_C_COMPILER=clang-cl
+              -G Ninja
+              -D CMAKE_BUILD_TYPE=Release
+              -D CMAKE_CXX_COMPILER=clang-cl
+              -D CMAKE_C_COMPILER=clang-cl
 
           - runs-on: macos-latest
             lane: macos-clang
             libargs: >
-              -DBUILD_SHARED_LIBS=ON
+              -D BUILD_SHARED_LIBS=OFF
+              -D LIBINT2_ENABLE_FORTRAN=ON
+              # return to shared when mac+fortran+shared is fixed
             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 ${HOST}"
+              -D CMAKE_CXX_COMPILER=icpx
+              -D CMAKE_CXX_FLAGS="--gcc-toolchain=${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 ${HOST}"
+              -D CMAKE_CXX_COMPILER=icpx
+              -D CMAKE_CXX_FLAGS="--gcc-toolchain=${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.
 
+    - uses: actions/download-artifact@v3
+      with:
+        name: Linux-g++-10
+
     - name: Write a Conda Env File
       shell: bash -l {0}
       run: |
@@ -202,6 +238,7 @@ jobs:
           - cmake
           - ninja
           - cxx-compiler
+          - fortran-compiler
           - python
           - boost
           - eigen
@@ -212,6 +249,7 @@ jobs:
         EOF
         if [[ "${{ runner.os }}" == "Windows" ]]; then
           sed -i "s/- cxx/#- cxx/g" export.yaml
+          sed -i "s/- fortran/#- fortran/g" export.yaml
         fi
         if [[ "${{ matrix.cfg.lane }}" == "ubuntu-intel" ]]; then
           sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml
@@ -241,25 +279,22 @@ jobs:
       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="${CONDA_PREFIX}" \
+          -S . \
+          -B build \
+          -G Ninja \
+          -D CMAKE_INSTALL_PREFIX="${{github.workspace}}/installed" \
+          -D CMAKE_CXX_COMPILER=${CXX} \
+          -D LIBINT2_REQUIRE_CXX_API_COMPILED=ON \
+          -D LIBINT2_ENABLE_PYTHON=ON \
+          -D CMAKE_PREFIX_PATH="${CONDA_PREFIX}" \
           ${{ matrix.cfg.libargs }}
-        cmake --build build --target install
+        cmake --build build --target install libint2-python-test
 
     - name: Test Libint library - unit tests
       shell: bash -l {0}

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
@@ -13,10 +13,13 @@ include(DynamicVersion)
 dynamic_version(
   PROJECT_PREFIX Libint2Compiler_
   GIT_ARCHIVAL_FILE ${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules/.git_archival.txt
+  VERSION_FULL_MODE POST
   OUTPUT_COMMIT LibintRepository_COMMIT
   OUTPUT_VERSION LibintRepository_VERSION
   OUTPUT_DESCRIBE LibintRepository_DESCRIBE
   OUTPUT_DISTANCE LibintRepository_DISTANCE
+  OUTPUT_SHORT_HASH LibintRepository_SHORT_HASH
+  OUTPUT_VERSION_FULL LibintRepository_VERSION_FULL
   )
 
 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build.")  # foil Ninja Debug on Windows
@@ -100,13 +103,20 @@ message(STATUS "Building using CMake ${CMAKE_VERSION} Generator ${CMAKE_GENERATO
 option_with_default(CMAKE_BUILD_TYPE "Build type (Release or Debug)" Release)
 
 ### compiler-only
+option_with_print(LIBINT_BUILD_LIBRARY_AS_SUBPROJECT
+  "[EXPERT] Build generated library as a subproject: if FALSE will configure and build separately" OFF)
 
 ### library-only
-option_with_default(LIBINT2_ENABLE_PYTHON
+option_with_print(LIBINT2_REQUIRE_CXX_API
+  "C++11 Libint API: define library targets + test (requires Eigen3, Boost is optional but strongly recommended)" ON)
+option_with_print(LIBINT2_REQUIRE_CXX_API_COMPILED
+  "Build C++11 Compiled (not just header-only) targets (requires Eigen3, Boost strongly recommended)" ON)
+option_with_print(LIBINT2_ENABLE_FORTRAN
+  "Build Fortran03+ Libint interface (requires Fortran)" OFF)
+option_with_print(LIBINT2_ENABLE_PYTHON
   "Build Python bindings (requires Python and Pybind11 and Eigen3)" OFF)
-option_with_default(LIBINT2_PREFIX_PYTHON_INSTALL
+option_with_print(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