ecosystem.yml

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-Intel)"
            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: "Conda Clang (M-Silicon)"
            runs-on: macos-latest
            python-version: "3.10"
            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

          - label: "LLVM clang-cl (W)"
            runs-on: windows-latest
            python-version: "3.12"
            mkl-version: "=2022.1"
            llvm-version: "17.0.6"
            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 CMAKE_CXX_FLAGS="-IC:\Miniconda\envs\p4build\opt\compiler\include"

            # 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
            # * See OpenMP_LIBRARY_DIRS below. no longer needed
            #    -D OpenMP_LIBRARY_DIRS="D:/a/psi4/psi4/iomp5md/conda/win/2019.1"

    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@v4
      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
      # no longer needed since intel-openmp conda package now provides dll & lib
    - name: Prepare OpenMP build environment, libiomp5md.lib (W)
      #if: runner.os == 'Windows'
      if: false
      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 ${{ matrix.cfg.python-version }} \
          --disable docs \
          --offline-conda
        echo "::group::View Env Spec File for Conda (from advisor)"
        printf "\n<<<  env_p4build.yaml  >>>\n"
        cat env_p4build.yaml
        echo "::endgroup::"
        #
        if [[ "${{ runner.os }}" == "Linux" ]]; then
          :
          # not for py312
          sed -i "s;- cppe;#- cppe;g" env_p4build.yaml
        fi
        if [[ "${{ runner.os }}" == "macOS" && "${{ matrix.cfg.label }}" == "Conda Clang (M-Intel)" ]]; then
          :
          # sed -E -i.bak "s;;;g" env_p4build.yaml
        fi
        if [[ "${{ runner.os }}" == "macOS" && "${{ matrix.cfg.label }}" == "Conda Clang (M-Silicon)" ]]; then
          :
          sed -E -i.bak "s;- adcc;#- adcc;g" env_p4build.yaml
          sed -E -i.bak "s;- einsums;#- einsums;g" env_p4build.yaml
          sed -E -i.bak "s;accelerate;openblas;g" env_p4build.yaml
          sed -E -i.bak "s;- memory_profiler;#- memory_profiler;g" env_p4build.yaml
          # memory leaks. accelerate is fine but openblas matches the scf-cholesky stored values
        fi
        if [[ "${{ runner.os }}" == "Windows" ]]; then
          :
          sed -i "s;#- dpcpp_linux-64;- clangdev ${{ matrix.cfg.llvm-version }};g" env_p4build.yaml
          #sed -i "s;- intel-openmp;- intel-openmp=2024.2.0=h57928b3_978;g" env_p4build.yaml
        fi
        echo "  - pygments" >> env_p4build.yaml
        echo "::group::View Env Spec File for Conda (Edited)"
        printf "\n<<<  env_p4build.yaml  >>>\n"
        cat env_p4build.yaml
        echo "::endgroup::"

    - name: Setup Conda
      uses: conda-incubator/setup-miniconda@v3
      with:
        activate-environment: p4build
        environment-file: env_p4build.yaml
        show-channel-urls: true
        python-version: ${{ matrix.cfg.python-version }}
        auto-activate-base: false
        add-pip-as-python-dependency: true
        channels: conda-forge

    - name: Buildtime Conda environment
      run: |
        conda info
        conda 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: |
        conda info
        conda 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 (M)
      if: runner.os == 'macOS'
      working-directory: ./objdir
      run: ctest -L quick -j2 --output-on-failure  # `-LE d2ints` needed for Windows 

    - 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.