fix libxc min (#3103) #19
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| name: Eco | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| merge_group: | |
| permissions: | |
| contents: read # to fetch code (actions/checkout) | |
| jobs: | |
| ecosystem: | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - label: "Conda GNU (L)" | |
| runs-on: ubuntu-latest | |
| python-version: "3.12" | |
| mkl-version: "" | |
| platform: linux-64 | |
| pytest-marker-expr: "addon and not (medlong or long)" | |
| cmargs: > | |
| -D CMAKE_VERBOSE_MAKEFILE=OFF | |
| -D ENABLE_v2rdm_casscf=ON | |
| -D CMAKE_DISABLE_FIND_PACKAGE_v2rdm_casscf=ON | |
| # Notes: | |
| # * for all three lanes, can consider: | |
| # -D BUILD_SHARED_LIBS=ON | |
| # -D ENABLE_XHOST=OFF | |
| - label: "Conda Clang (M)" | |
| runs-on: macos-13 # ensures py!=27 in base OS | |
| python-version: "3.9" | |
| mkl-version: "" | |
| platform: osx-64 | |
| pytest-marker-expr: "addon and not (medlong or long)" | |
| target-sdk: "10.10" | |
| cmargs: > | |
| -D CMAKE_VERBOSE_MAKEFILE=OFF | |
| -D ENABLE_v2rdm_casscf=ON | |
| -D CMAKE_DISABLE_FIND_PACKAGE_v2rdm_casscf=ON | |
| # Notes: | |
| # * libiomp5 is picking up naturally but left here as guide | |
| # -D OpenMP_C_FLAG="-fopenmp=libiomp5" | |
| # -D OpenMP_CXX_FLAG="-fopenmp=libiomp5" | |
| # * as long as we're using mac to test legacy QCFractal, stick with py39 | |
| # * Once upon a time, this GHA absolutely needed the SDK. I don't know | |
| # why not now, but left here in case it shows up again. | |
| # -D CMAKE_Fortran_FLAGS="-isysroot /opt/MacOSX${{ matrix.cfg.target-sdk }}.sdk" \ | |
| # -D CMAKE_OSX_DEPLOYMENT_TARGET=${{ matrix.cfg.target-sdk }} \ | |
| # -D CMAKE_OSX_SYSROOT="/opt/MacOSX${{ matrix.cfg.target-sdk }}.sdk" \ | |
| - label: "LLVM clang-cl (W)" | |
| runs-on: windows-latest | |
| python-version: "3.12" | |
| mkl-version: "=2022.1" | |
| platform: win-64 | |
| pytest-marker-expr: "addon and not (medlong or long) and not d2ints" | |
| cmargs: > | |
| -D CMAKE_VERBOSE_MAKEFILE=OFF | |
| -D psi4_SKIP_ENABLE_Fortran=ON | |
| -D OpenMP_LIBRARY_DIRS="D:/a/psi4/psi4/iomp5md/conda/win/2019.1" | |
| # Notes: | |
| # * When not using cache file, need to additionally specify the following: | |
| # -D CMAKE_C_COMPILER=clang-cl | |
| # -D CMAKE_CXX_COMPILER=clang-cl | |
| # * "not d2ints" allows Windows accessing c-f L2 to pass | |
| # * Older computers may need -D ENABLE_XHOST=OFF & -D CMAKE_CXX_FLAGS="/arch:AVX" | |
| # * See mkl-version notes at end | |
| # * If building certain addons from src (i.e., L2), need | |
| # -D BUILD_SHARED_LIBS=OFF | |
| name: "Eco • 🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| # fetch-depth: 0 gets git history so Psi4 version is computable | |
| - name: Checkout Psi4 | |
| uses: actions/checkout@v2 | |
| with: | |
| fetch-depth: 0 | |
| # see CMAKE_OSX_SYSROOT and CMAKE_Fortran_FLAGS for use | |
| # mac_ver line returns, e.g., "10.15" for Catalina & "11.6" for Big Sur. but phracker doesn't support all minor, so some logic to hardcode. | |
| - name: Prepare compiler environment, SDK (M) | |
| #if: runner.os == 'macOS' | |
| if: false | |
| run: | | |
| macos_Mm=$(SYSTEM_VERSION_COMPAT=0 python -c "import platform; Mmp = platform.mac_ver()[0]; Mm = '.'.join(Mmp.split('.')[:2]); print(Mm)") | |
| macos_M=$(SYSTEM_VERSION_COMPAT=0 python -c "import platform; Mmp = platform.mac_ver()[0]; M = '.'.join(Mmp.split('.')[:1]); print(M)") | |
| echo $macos_Mm $macos_M | |
| if [[ "${macos_M}" == "11" ]]; then | |
| macos_Mm=11.3 | |
| elif [[ "${macos_M}" == "12" ]]; then | |
| # until phracker merges and releases 12 via https://github.com/phracker/MacOSX-SDKs/pull/44 | |
| macos_Mm=11.3 | |
| elif [[ "${macos_M}" == "13" ]]; then | |
| macos_Mm=11.3 | |
| fi | |
| echo $macos_Mm | |
| curl -L https://github.com/phracker/MacOSX-SDKs/releases/download/${macos_Mm}/MacOSX${{ matrix.cfg.target-sdk }}.sdk.tar.xz | sudo tar xf - -C /opt/ | |
| # equivalent to `call vcvarsall.bat x64`. see Azure script to follow cmdline. | |
| - name: Prepare compiler environment, vcvarsall (W) | |
| if: runner.os == 'Windows' | |
| uses: ilammy/msvc-dev-cmd@v1 | |
| with: | |
| arch: x64 | |
| # see OpenMP_LIBRARY_DIRS for use | |
| - name: Prepare OpenMP build environment, libiomp5md.lib (W) | |
| if: runner.os == 'Windows' | |
| run: git clone https://github.com/psi4/iomp5md.git | |
| - name: Write Conda environment files | |
| run: | | |
| # | |
| # Buildtime/Runtime (L, M, W) | |
| # | |
| echo "::group::Prepare OS Python" | |
| which python | |
| python --version | |
| pip install PyYAML | |
| echo "::endgroup::" | |
| # | |
| conda/psi4-path-advisor.py \ | |
| env \ | |
| --name p4build \ | |
| --python ${{ matrix.cfg.python-version }} \ | |
| --disable docs \ | |
| --offline-conda | |
| echo "::group::View Env Spec File for Conda" | |
| printf "\n<<< env_p4build.yaml >>>\n" | |
| cat env_p4build.yaml | |
| echo "::endgroup::" | |
| # | |
| if [[ "${{ runner.os }}" == "Linux" ]]; then | |
| : | |
| # not for py312 | |
| sed -i "s;- dftd4-python;#- dftd4-python;g" env_p4build.yaml | |
| sed -i "s;- cppe;#- cppe;g" env_p4build.yaml | |
| fi | |
| if [[ "${{ runner.os }}" == "macOS" ]]; then | |
| : | |
| sed -E -i.bak "s;- conda-forge/label/libint_dev::libint==2.7.3dev1;- psi4/label/testing::libint=2.8.0dev2;g" env_p4build.yaml | |
| # sed -E -i.bak "s;;;g" env_p4build.yaml | |
| fi | |
| if [[ "${{ runner.os }}" == "Windows" ]]; then | |
| : | |
| fi | |
| echo " - pygments" >> env_p4build.yaml | |
| - name: Setup Conda | |
| uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| activate-environment: p4build | |
| environment-file: env_p4build.yaml | |
| show-channel-urls: true | |
| python-version: ${{ matrix.cfg.python-version }} | |
| auto-activate-base: false | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| add-pip-as-python-dependency: true | |
| channels: conda-forge | |
| - name: Buildtime Conda environment | |
| run: | | |
| mamba info | |
| mamba list | |
| - name: Configure Psi4, ${{ matrix.cfg.label }} | |
| run: | | |
| conda/psi4-path-advisor.py \ | |
| cache \ | |
| --objdir objdir \ | |
| --insist | |
| echo "::group::View Cache File for CMake" | |
| printf "\n<<< cache_p4build@objdir.cmake >>>\n" | |
| pygmentize -g -O style=friendly,linenos=1 cache_p4build@objdir.cmake | |
| echo "::endgroup::" | |
| # | |
| # Note: using the cache file (-C below) is optional. See cmargs above. | |
| # The cache file is doing the -D ENABLE_<addon>=ON work. | |
| cmake \ | |
| -S. \ | |
| -B objdir \ | |
| -G Ninja \ | |
| -C "${{ github.workspace }}/cache_p4build@objdir.cmake" \ | |
| -D CMAKE_INSTALL_PREFIX=./install \ | |
| ${{ matrix.cfg.cmargs }} | |
| - name: Compile & Install Psi4 | |
| run: | | |
| if [[ "${{ runner.os }}" == "Linux" ]]; then | |
| # limit to avoid GHA OOM errors in libmints | |
| export CMAKE_BUILD_PARALLEL_LEVEL=2 | |
| fi | |
| cmake --build objdir --config Release --target install | |
| - name: Linked dependencies, ldd (L) | |
| if: runner.os == 'Linux' | |
| run: ldd objdir/stage/lib/psi4/core.*.so | |
| - name: Linked dependencies, otool (M) | |
| if: runner.os == 'macOS' | |
| run: otool -L objdir/stage/lib/psi4/core.*.so | |
| - name: Linked dependencies, objdump (W) | |
| if: runner.os == 'Windows' | |
| shell: cmd /C CALL {0} | |
| run: objdump.exe -p objdir\stage\lib\psi4\core.*.pyd | grep dll | |
| - name: Special Config - QCElemental Dep | |
| if: false | |
| run: | | |
| conda remove qcelemental --force | |
| python -m pip install git+https://github.com/MolSSI/QCElemental.git@v0.29.0.dev2 --no-deps | |
| - name: Special Config - QCFractal Dep | |
| if: false | |
| run: | | |
| conda remove qcfractal --force | |
| python -m pip install -e 'git+https://github.com/MolSSI/QCFractal.git@main#egg=qcfractal&subdirectory=qcfractal' | |
| - name: Special Config - Patch Legacy QCFractal for Python | |
| if: false | |
| run: | | |
| sed -E -i.bak "s;for result in self.queue.values\(\);for result in list(self.queue.values());g" /Users/runner/miniconda3/envs/p4build/lib/python${{ matrix.cfg.python-version }}/site-packages/qcfractal/queue/executor_adapter.py | |
| - name: Runtime Conda environment | |
| run: | | |
| mamba info | |
| mamba list | |
| if [[ "${{ runner.os }}" != "Windows" ]]; then | |
| # on Windows, cmd varies: `qcengine.exe` | |
| qcengine info | |
| fi | |
| - name: Test OpenMP | |
| working-directory: ./install/lib | |
| run: python -c "from psi4 import core; core.set_num_threads(42); assert core.get_num_threads() == 42" | |
| - name: Test Run, Spot, Run | |
| working-directory: ./objdir | |
| run: | | |
| export PATH=../install/bin:$PATH | |
| #export KMP_DUPLICATE_LIB_OK=TRUE | |
| psi4 ../tests/tu1-h2o-energy/input.dat -o stdout | |
| # step works but is redundant with next one; enable for debugging | |
| - name: Test Addons with CTest | |
| if: false | |
| working-directory: ./objdir | |
| run: ctest -L smoke -LE d2ints -j2 --output-on-failure | |
| - name: Test Addons with Pytest | |
| working-directory: ./objdir | |
| run: PYTHONPATH=stage/lib pytest --cache-clear -v -rws --durations=50 --durations-min=40 --strict-markers --color yes -n auto -m "${{ matrix.cfg.pytest-marker-expr }}" stage/lib/psi4/tests/ | |
| - name: Write user Conda environment files | |
| run: | | |
| pygmentize -g env_p4build.yaml | |
| pygmentize -g cache_p4build@objdir.cmake | |
| conda/psi4-path-advisor.py -vv | |
| cp env_p4build.yaml "devtools/conda-envs/${{ matrix.cfg.platform }}-buildrun.yaml" | |
| git diff --color-words | |
| # Notes | |
| # ----- | |
| # Error: (W) "OMP: Error #15: Initializing libiomp5md.dll, but found libomp.dll already initialized." or analysis shows linked to libomp.dll | |
| # Soln: feed OpenMP_LIBRARY_DIRS so selects correct libiomp5md.lib so analysis shows linked to libiomp5md.dll | |
| # Error (W) " File "D:\a\psi4\psi4\objdir\stage\lib\psi4\__init__.py", line 55, in <module> | |
| # from . import core | |
| # ImportError: DLL load failed while importing core: The specified module could not be found." | |
| # Soln: | |
| # Have mkl-devel=<mkl-version> -or- mkl=<mkl-version> in runtime environment to match mkl-devel=<mkl-version> in build env. | |
| # Having intel-openmp=<mkl-version> in build and run seems fine but not necessary. | |
| # one of mkl=${{ matrix.cfg.mkl-version }} or mkl-devel=${{ matrix.cfg.mkl-version }} needed to avoid DLL runtime error | |
| # Error: (W) "DLL load failed while importing _multiarray_umath: The specified module could not be found." | |
| # Soln: Add `C:\tools\miniconda3\Library\mingw-w64\bin` to PATH | |
| # Using Intel's OpenMP on Windows needs libiomp5md.lib (import library) and libiomp5md.dll at buildtime and libiomp5md.dll at runtime. | |
| # No conda package provides libiomp5md.lib, so we stashed one from 2019.1 on GH and clone it here for the build. | |
| # We feed the cloned path to the build via OpenMP_LIBRARY_DIRS. 2019.1 has been the iomp5 version for a long time. | |
| # But by now, only defaults conda channel has a complementary intel-openmp=2019.1 package with the dll. | |
| # In order to update the version and to allow a single channel base, conda-forge, using mkl-version=2021.4 still with that | |
| # same 2019.1 iomp5, and it seems to work fine. Is all this really necessary? I don't know. | |
| # There is another libiomp5md.lib that comes with llvm and lives at "C:\Program Files\LLVM\lib\libiomp5md.lib". | |
| # Attempts to use it quickly fell off the narrow path-of-compilability-and-runability but should be explored again. |