new cmake harness

.github/workflows/cmake.yml

@@ -31,7 +31,15 @@ jobs:
         -DBUILD_SHARED_LIBS=OFF
         -DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root'
         -DENABLE_FORTRAN=ON
-        -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library/install
+        -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/installed
+        -DWITH_MAX_AM=2;2
+        -DERI_MAX_AM_LIST=2,2
+        -DERI3_MAX_AM_LIST=3,2
+        -DENABLE_ERI=1
+        -DENABLE_ERI3=1
+        -DENABLE_ONEBODY=1
+        -DDISABLE_ONEBODY_PROPERTY_DERIVS=ON
+        -DMULTIPOLE_MAX_ORDER=2
     outputs:
       should_skip: ${{ steps.skip_check.outputs.should_skip }}
 
@@ -48,23 +56,24 @@ jobs:
       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
+      # N.B. can't seem to create ${{github.workspace}}/install for some reason, use 'installed'
       run: |
-        cmake -E make_directory ${{github.workspace}}/build/compiler
-        cmake -E make_directory ${{github.workspace}}/build/library
-        cmake -E make_directory ${{github.workspace}}/build/library_test
+        cmake -E make_directory ${{github.workspace}}/build
+        cmake -E make_directory ${{github.workspace}}/test_installed_library
+        cmake -E make_directory ${{github.workspace}}/installed
 
     - name: Install prerequisite MacOS packages
       if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'macos-latest' }}
       run: |
-        brew install ninja gcc@10 boost eigen bison ccache automake
+        brew install ninja gcc@10 boost eigen bison ccache
         echo "FC=/usr/local/bin/gfortran-10" >> $GITHUB_ENV
         echo "EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3" >> $GITHUB_ENV
 
     - name: Install prerequisites Ubuntu packages
       if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'ubuntu-20.04' }}
       run: |
         sudo apt-get update
-        sudo apt-get install ninja-build g++-9 gfortran-9 liblapack-dev libboost-dev libeigen3-dev ccache
+        sudo apt-get install ninja-build g++-9 gfortran-9 liblapack-dev libmpfr-dev libboost-dev libeigen3-dev ccache
         echo "FC=/usr/bin/gfortran-9" >> $GITHUB_ENV
         echo "EIGEN3_INCLUDE_DIR=/usr/include/eigen3" >> $GITHUB_ENV
 
@@ -85,50 +94,42 @@ jobs:
         restore-keys: |
           ${{ matrix.config.name }}-ccache-
 
-    - name: Generate configure script
-      if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
+    - name: Generate+build Libint library (ExternalProject)
+      if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.build_type == 'Debug'}}
       shell: bash
       working-directory: ${{github.workspace}}
-      run: ./autogen.sh && ls -l ${{github.workspace}}/configure
-
-    - name: Generate Libint library
-      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
-      shell: bash
-      working-directory: ${{github.workspace}}/build/compiler
       run: |
-        CPPFLAGS="-I$EIGEN3_INCLUDE_DIR" CXXFLAGS="-std=c++11 -Wno-enum-compare" ${{github.workspace}}/configure --with-max-am=2,2 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-1body=1 --disable-1body-property-derivs --with-multipole-max-order=2
-        make -j3
-        make check
-        cd src/bin/test_eri && ./stdtests.pl && cd ../../..
-        make export
+        cmake -S . -B build -DCMAKE_BUILD_TYPE=$BUILD_TYPE $BUILD_CONFIG
+        cmake --build build
+        cmake --build build --target check-libint2compiler
+        cmake --build build --target install
+        #cd src/bin/test_eri && ./stdtests.pl && cd ../../..
 
-    - name: Build+test+install Libint library
-      if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
+    - name: Generate+build Libint library (FetchContent)
+      if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.build_type != 'Debug'}}
       shell: bash
-      working-directory: ${{github.workspace}}/build/library
+      working-directory: ${{github.workspace}}
       run: |
-        tar -xzf ../compiler/libint-2*.tgz
-        cd libint-2*
-        echo "LIBINT_EXPORTED_DIR=`pwd`" >> $GITHUB_ENV
-        cmake -S . -B build -DCMAKE_BUILD_TYPE=$BUILD_TYPE $BUILD_CONFIG
-        cmake --build build --target check
+        cmake -S . -B build -DCMAKE_BUILD_TYPE=$BUILD_TYPE -DLIBINT_BUILD_LIBRARY_AS_SUBPROJECT=ON $BUILD_CONFIG
+        cmake --build build --target libint-library-export
+        cmake --build build --target check-libint2compiler
+        cmake --build build --target check-libint2
         cmake --build build --target install
+        #cd src/bin/test_eri && ./stdtests.pl && cd ../../..
 
     - name: Test installed Libint library
       if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
       shell: bash
-      working-directory: ${{github.workspace}}/build/library_test
+      working-directory: ${{github.workspace}}/test_installed_library
       run: |
         cat > CMakeLists.txt <<EOF
         cmake_minimum_required(VERSION 3.8)
         project(hf++)
         find_package(Libint2 2.7.1 REQUIRED)
         find_package(Threads)  # clang does not autolink threads even though we are using std::thread
-        add_executable(hf++ EXCLUDE_FROM_ALL $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++.cc)
+        add_executable(hf++ EXCLUDE_FROM_ALL ${{github.workspace}}/src/lib/libint/tests/hartree-fock/hartree-fock++.cc)
         target_link_libraries(hf++ Libint2::cxx Threads::Threads)
         EOF
-        cmake . -DCMAKE_PREFIX_PATH=${{github.workspace}}/build/library/install -DCMAKE_BUILD_TYPE=$BUILD_TYPE
+        cmake . -DCMAKE_PREFIX_PATH=${{github.workspace}}/installed -DCMAKE_BUILD_TYPE=$BUILD_TYPE
         cmake --build . --target hf++
-        ./hf++ $LIBINT_EXPORTED_DIR/tests/hartree-fock/h2o_rotated.xyz | python $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++-validate.py $LIBINT_EXPORTED_DIR/MakeVars.features
+        ./hf++ ${{github.workspace}}/src/lib/libint/tests/hartree-fock/h2o_rotated.xyz | python ${{github.workspace}}/src/lib/libint/tests/hartree-fock/hartree-fock++-validate.py ${{github.workspace}}/build/libint-2*/features

.gitignore

@@ -0,0 +1,32 @@
+# based on https://github.com/github/gitignore/blob/main/C++.gitignore
+
+# Prerequisites
+*.d
+
+# Compiled Object files
+*.slo
+*.lo
+*.o
+*.obj
+
+# Precompiled Headers
+*.gch
+*.pch
+
+# Compiled Dynamic libraries
+*.so
+*.dylib
+*.dll
+
+# Fortran module files
+*.mod
+*.smod
+
+# Compiled Static libraries
+*.lai
+*.la
+*.a
+*.lib
+
+# IDE artifacts
+.idea