Fixes Molden file generation for solid harmonic bases #949
Workflow file for this run
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| name: Build | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| jobs: | |
| build_repo: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| build_type : [ Release, Debug ] | |
| os : [ macos-latest, ubuntu-20.04 ] | |
| include: | |
| - os: ubuntu-20.04 | |
| cxx: g++-10 | |
| cc: gcc-10 | |
| - os: macos-latest | |
| cxx: clang++ | |
| cc: clang | |
| name: "Repo • ${{ matrix.os }}: ${{ matrix.cxx }} ${{ matrix.build_type }}" | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| CC: ${{ matrix.cc }} | |
| CXX : ${{ matrix.cxx }} | |
| CCACHE_DIR : ${{github.workspace}}/build/.ccache | |
| CCACHE_COMPRESS : true | |
| CCACHE_COMPRESSLEVEL : 6 | |
| BUILD_CONFIG : > | |
| -G Ninja | |
| -DCMAKE_BUILD_TYPE=${{ matrix.build_type }} | |
| -DCMAKE_PREFIX_PATH=/usr/local/Cellar/eigen/3.3.9;/usr/local/opt/bison | |
| -DBUILD_SHARED_LIBS=OFF | |
| -DCMAKE_POSITION_INDEPENDENT_CODE=ON | |
| -DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root' | |
| -DENABLE_FORTRAN=ON | |
| -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library/install | |
| -DPython_EXECUTABLE=${{ matrix.os == 'macos-latest' && '/usr/local/Frameworks/Python.framework/Versions/3.11/bin/python3.11' || '/usr/bin/python3.8' }} | |
| outputs: | |
| should_skip: ${{ steps.skip_check.outputs.should_skip }} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - id: skip_check | |
| name: Check if can skip | |
| uses: fkirc/skip-duplicate-actions@v5 | |
| with: | |
| cancel_others: 'true' | |
| - 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 | |
| cmake -E make_directory ${{github.workspace}}/build/library_test | |
| - name: Install prerequisite MacOS packages | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'macos-latest' }} | |
| run: | | |
| brew install ninja gcc@11 gmp boost eigen bison ccache automake [email protected] numpy scipy | |
| #echo "FC=/usr/local/bin/gfortran" >> $GITHUB_ENV | |
| echo "FC=/opt/homebrew/Cellar/gcc@11/11.4.0/bin/gfortran-11" >> $GITHUB_ENV | |
| echo "EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3" >> $GITHUB_ENV | |
| echo "GMP_INCLUDE_DIR=/opt/homebrew/Cellar/gmp/6.3.0/include" >> $GITHUB_ENV | |
| echo "GMP_LIBRARY_DIR=/opt/homebrew/Cellar/gmp/6.3.0/lib" >> $GITHUB_ENV | |
| echo "BOOST_INCLUDE_DIR=/opt/homebrew/Cellar/boost/1.85.0/include" >> $GITHUB_ENV | |
| ls -l /opt/homebrew/Cellar/boost/1.85.0/include | |
| brew info [email protected] | |
| ls -l /opt/homebrew/Cellar/[email protected]/* | |
| brew info gcc@11 | |
| ls -l /opt/homebrew/Cellar/gcc@11/*/bin | |
| pip3.11 install scipy | |
| - 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++-10 gfortran-10 liblapack-dev libboost-dev libeigen3-dev ccache python3-numpy python3-scipy | |
| echo "FC=/usr/bin/gfortran-10" >> $GITHUB_ENV | |
| echo "EIGEN3_INCLUDE_DIR=/usr/include/eigen3" >> $GITHUB_ENV | |
| - name: Prepare ccache timestamp | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| id: ccache_cache_timestamp | |
| shell: cmake -P {0} | |
| run: | | |
| string(TIMESTAMP current_date "%Y-%m-%d-%H;%M;%S" UTC) | |
| message("\"timestamp=${current_date}\" >> $GITHUB_OUTPUT") | |
| - name: Setup ccache cache files | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| uses: actions/cache@v3 | |
| with: | |
| path: ${{github.workspace}}/build/.ccache | |
| key: ${{ matrix.config.name }}-ccache-${{ steps.ccache_cache_timestamp.outputs.timestamp }} | |
| restore-keys: | | |
| ${{ matrix.config.name }}-ccache- | |
| - name: Generate configure script | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| 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: ${{github.workspace}}/build/compiler | |
| run: | | |
| if [[ "${{ matrix.os }}" == "ubuntu-20.04" ]]; then | |
| : | |
| CPPFLAGS="-I$EIGEN3_INCLUDE_DIR" CXXFLAGS="-std=c++11 -Wno-enum-compare" ${{github.workspace}}/configure --with-max-am=2,1 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --with-eri2-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-eri2=0 --enable-1body=1 --disable-1body-property-derivs --with-multipole-max-order=2 | |
| fi | |
| if [[ "${{ matrix.os }}" == "macos-latest" ]]; then | |
| : | |
| LDFLAGS="-L$GMP_LIBRARY_DIR" CPPFLAGS="-I$EIGEN3_INCLUDE_DIR -I$BOOST_INCLUDE_DIR -I$GMP_INCLUDE_DIR" CXXFLAGS="-std=c++11 -Wno-enum-compare" ${{github.workspace}}/configure --with-max-am=2,1 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --with-eri2-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-eri2=0 --enable-1body=1 --disable-1body-property-derivs --with-multipole-max-order=2 | |
| fi | |
| make -j3 | |
| make check | |
| cd src/bin/test_eri && ./stdtests.pl && cd ../../.. | |
| make export | |
| 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: ${{github.workspace}}/build/compiler/${{ env.ARTIFACT }} | |
| retention-days: 1 | |
| - name: Build+test+install Libint library | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/library | |
| run: | | |
| tar -xzf ../compiler/libint-2*.tgz | |
| cd libint-2* | |
| echo "LIBINT_EXPORTED_DIR=`pwd`" >> $GITHUB_ENV | |
| if [[ "${{ matrix.os }}" == "macos-latest" ]]; then | |
| cmake -S . -B build -DCMAKE_BUILD_TYPE=$BUILD_TYPE $BUILD_CONFIG -DPython_EXECUTABLE=/opt/homebrew/bin/python3.11 | |
| else | |
| cmake -S . -B build -DCMAKE_BUILD_TYPE=$BUILD_TYPE $BUILD_CONFIG | |
| fi | |
| cmake --build build --target check | |
| cmake --build build --target install | |
| - name: Test installed Libint library | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/library_test | |
| run: | | |
| cat > CMakeLists.txt <<EOF | |
| cmake_minimum_required(VERSION 3.8) | |
| project(hf++) | |
| find_package(Libint2 2.8.1 REQUIRED) | |
| find_package(Threads) # clang does not autolink threads even though we are using std::thread | |
| add_executable(hf++ EXCLUDE_FROM_ALL $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++.cc) | |
| target_link_libraries(hf++ Libint2::cxx Threads::Threads) | |
| EOF | |
| cmake . -DCMAKE_PREFIX_PATH=${{github.workspace}}/build/library/install -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 | |
| - name: Build Python bindings | |
| if: ${{ steps.skip_check.outputs.should_skip != 'true' }} | |
| shell: bash | |
| working-directory: ${{github.workspace}}/build/library | |
| run: | | |
| cd libint-2* | |
| cd build | |
| cmake . -DLIBINT2_PYTHON=ON | |
| cmake --build . --target libint2-python | |
| if [[ "${{ matrix.os }}" == "macos-latest" ]]; then | |
| PATH=-DPython_EXECUTABLE=/opt/homebrew/bin:$PATH PYTHONPATH=/opt/homebrew/lib/python3.11/ cmake --build . --target libint2-python-test | |
| else | |
| cmake --build . --target libint2-python-test | |
| fi | |
| build_export: | |
| # to debug the second stage, it is handy to short-circuit the first stage down to ~6 minutes: | |
| # * run only the Linux/Release (remove items from matrix.build_type and matrix.os) | |
| # * don't generate any derivative ints (edit CPPFLAGS) | |
| # * turn off generator testing (comment out "make check" and "stdtests.pl" lines) | |
| # * suppress last two (test library and bindings) steps ("if: false") | |
| needs: build_repo | |
| if: always() && (needs.build_repo.outputs.should_skip != 'true') | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - runs-on: ubuntu-latest | |
| lane: ubuntu-gnu | |
| libargs: > | |
| -DBUILD_SHARED_LIBS=ON | |
| testargs: "" | |
| # note full paths depend on setup-miniconda: | |
| # * Miniforge is miniconda3 vs. Miniconda is miniconda | |
| - runs-on: windows-latest | |
| lane: windows-clang-cl | |
| libargs: > | |
| -GNinja | |
| -DCMAKE_BUILD_TYPE=Release | |
| -DBUILD_SHARED_LIBS=OFF | |
| -DCMAKE_CXX_COMPILER=clang-cl | |
| -DCMAKE_C_COMPILER=clang-cl | |
| -DCMAKE_CXX_FLAGS="/source-charset:utf-8 /execution-charset:utf-8 /DUNICODE /D_UNICODE" | |
| testargs: > | |
| -GNinja | |
| -DCMAKE_BUILD_TYPE=Release | |
| -DCMAKE_CXX_COMPILER=clang-cl | |
| -DCMAKE_C_COMPILER=clang-cl | |
| - runs-on: macos-latest | |
| lane: macos-clang | |
| libargs: > | |
| -DBUILD_SHARED_LIBS=ON | |
| testargs: "" | |
| - runs-on: ubuntu-latest | |
| lane: ubuntu-intel | |
| libargs: > | |
| -DCMAKE_CXX_COMPILER=icpx | |
| -DCMAKE_CXX_FLAGS="--gcc-toolchain=${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=${CXX} \ | |
| -DLIBINT2_PYTHON=ON \ | |
| -DCMAKE_PREFIX_PATH="${CONDA_PREFIX}" \ | |
| ${{ matrix.cfg.libargs }} | |
| cmake --build build --target install libint2-python-test | |
| - name: Test Libint library - unit tests | |
| shell: bash -l {0} | |
| working-directory: ${{github.workspace}}/libint/build | |
| run: | | |
| cmake --build . --target check | |
| - name: Test Libint library - consume installation for SCF | |
| shell: bash -l {0} | |
| run: | | |
| mkdir test_installed_library && cd test_installed_library | |
| cat > CMakeLists.txt <<EOF | |
| cmake_minimum_required(VERSION 3.8) | |
| project(hf++) | |
| find_package(Libint2 2.9.0 REQUIRED) | |
| get_target_property(_l2_maxam Libint2::int2 Libint2_MAX_AM_ERI) | |
| message("Libint2_MAX_AM_ERI \${_l2_maxam}") | |
| find_package(Threads) # clang does not autolink threads even though we are using std::thread | |
| add_executable(hf++ EXCLUDE_FROM_ALL "../libint/tests/hartree-fock/hartree-fock++.cc") | |
| target_link_libraries(hf++ Libint2::cxx Threads::Threads) | |
| EOF | |
| cmake -S . -B build -DCMAKE_PREFIX_PATH="${{github.workspace}}/installed" ${{ matrix.cfg.testargs }} | |
| cmake --build build --target hf++ | |
| ./build/hf++ ../libint/tests/hartree-fock/h2o_rotated.xyz | python ../libint/tests/hartree-fock/hartree-fock++-validate.py ../libint/MakeVars.features | |
| - name: Build & Test Python bindings (again, independently) | |
| shell: bash -l {0} | |
| working-directory: ${{github.workspace}}/libint/python | |
| run: | | |
| cmake . -D CMAKE_PREFIX_PATH="${{github.workspace}}/installed" ${{ matrix.cfg.testargs }} | |
| cmake --build . --target libint2-python | |
| cmake --build . --target libint2-python-test |