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: true
      matrix:
        cfg:

          - runs-on: ubuntu-latest
            python-version: "3.10"
            mkl-version: ""
            base-channel: "conda-forge"
            pytest-marker-expr: "addon and not long"
            cmargs: >
              -D CMAKE_VERBOSE_MAKEFILE=OFF
              -D BUILD_SHARED_LIBS=ON

          - runs-on: macos-latest
            python-version: "3.9"
            mkl-version: ""
            base-channel: "conda-forge"
            pytest-marker-expr: "addon and not long"
            target-sdk: "10.10"
            cmargs: >
              -D CMAKE_VERBOSE_MAKEFILE=OFF
              -D BUILD_SHARED_LIBS=ON
              -D OpenMP_C_FLAG="-fopenmp=libiomp5"
              -D OpenMP_CXX_FLAG="-fopenmp=libiomp5"
            # Notes:
            # * libiomp5 is picking up naturally but left explicit as guide

          - runs-on: windows-latest
            python-version: "3.9"
            mkl-version: "=2022.1"
            base-channel: "conda-forge"
            pytest-marker-expr: "addon and not long and not d2ints"
            cmargs: >
              -D CMAKE_VERBOSE_MAKEFILE=OFF
              -D BUILD_SHARED_LIBS=OFF
              -D CMAKE_CXX_FLAGS="/arch:AVX /wd4018 /wd4101 /wd4996"
              -D OpenMP_LIBRARY_DIRS="D:\a\psi4\psi4\iomp5md\conda\win\2019.1"
              -D psi4_SKIP_ENABLE_Fortran=ON
            # Notes:
            # * See mkl-version notes at end
            # * "not d2ints" allows Windows accessing c-f L2 to pass

    name: "Eco • 🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.runs-on }}"
    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'
      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
        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 (L, M, W)
        #
        cat > build.yaml <<EOF
        name: baseenv
        channels:
          - ${{ matrix.cfg.base-channel }}
          - nodefaults
        dependencies:
          - libblas=*=*mkl
          - python=${{ matrix.cfg.python-version }}
            # build
          - boost-cpp
          - cmake
          - c-compiler
          - cxx-compiler
          - eigen
          - fortran-compiler
          - llvm-openmp
          - mkl-devel${{ matrix.cfg.mkl-version }}
          - ninja
          - numpy
          - pybind11
          - pydantic<2.0
            # qc req'd
          - gau2grid
          - conda-forge/label/libint_dev::libint=2.7.3dev1
          - optking
          - qcelemental
          - qcengine
          - libxc-c
            # qc opt'l
          # - psi4/label/dev::ambit
          # - psi4/label/dev::chemps2
          # - psi4/label/dev::libecpint
          - dkh
          - pygdma
          # - psi4/label/dev::pcmsolver
          # - psi4/label/dev::simint
            # runtime
            # pip
            # * note that this is the reliable way to patch in dev versions of py deps,
            #   as internal builds need path adjustments, force removals of conda version,
            #   and can still be insufficient for qcfractal.
          #- pip
          #- pip:
          #   - git+https://github.com/loriab/QCEngine.git@v0.28.1.dev6
        EOF
        if [[ "${{ runner.os }}" == "Linux" ]]; then
          :
          # sed -i "s;;;g" build.yaml
        fi
        if [[ "${{ runner.os }}" == "macOS" ]]; then
          :
          # sed -E -i.bak "s;;;g" build.yaml
        fi
        if [[ "${{ runner.os }}" == "Windows" ]]; then
          sed -i "s;- fortran-compiler;;g" build.yaml
          sed -i "s;- llvm-openmp;- intel-openmp;g" build.yaml
        fi
        #
        # Runtime for single-channel (L, M, W)
        #
        cat > run.yaml <<EOF
        name: baseenv
        channels:
          - ${{ matrix.cfg.base-channel }}
          - nodefaults
        dependencies:
            # non-qc req'd
          - libblas=*=*mkl
          - mkl${{ matrix.cfg.mkl-version }}
          - msgpack-python
          - networkx
          - numpy
          - python=${{ matrix.cfg.python-version }}
          - scipy
          - toml
          - pydantic<2.0
            # non-qc opt'l
          - memory_profiler
            # qc req'd
          - gau2grid
          - conda-forge/label/libint_dev::libint=2.7.3dev1
          - optking
          - qcelemental
          - qcengine
          - libxc-c
            # qc req'd from buildtime
          #- psi4/label/dev::ambit
          #- psi4/label/dev::chemps2
          - dkh
          #- psi4/label/dev::libecpint
          - pygdma
          #- psi4/label/dev::pcmsolver
          #- psi4/label/dev::simint
            # qc opt'l
          - adcc
          - basis_set_exchange
          - cppe
          - dftd3-python
          - dftd4-python
          - pylibefp
          #- psi4/label/dev::fockci
          - gcp-correction
          - geometric
          #- psi4/label/dev::mp2d
          - openfermion>=1.0
          - openfermionpsi4
          - pyddx
          - pymdi
          - qcfractal
          - qcportal
          #- psi4/label/dev::resp
          #- psi4/label/dev::snsmp2
          - tomli
            # test
          - pytest
          - pytest-xdist
            # pip
          - pip
          - pip:
             - git+https://github.com/i-pi/i-pi.git@master-py3
             #- git+https://github.com/loriab/QCEngine.git@v0.28.1.dev6

        # toml needed for psi4 to load parameters from dftd4-python
        # one of mkl=${{ matrix.cfg.mkl-version }} or mkl-devel=${{ matrix.cfg.mkl-version }} needed to avoid DLL runtime error
        EOF
        if [[ "${{ runner.os }}" == "Linux" ]]; then
          sed -i "s;- qcfractal;- qcarchive/label/next::qcfractal;g" run.yaml  # >=0.50b10
          sed -i "s;- qcportal;- postgresql;g" run.yaml
        fi
        if [[ "${{ runner.os }}" == "macOS" ]]; then
          sed -E -i.bak "s;- qcfractal;- qcfractal=0.15.8.1;g" run.yaml
          sed -E -i.bak "s;- qcportal;- qcportal=0.15.8;g" run.yaml
        fi
        if [[ "${{ runner.os }}" == "Windows" ]]; then
          # nyi
          sed -i "s;- adcc;;g" run.yaml
          sed -i "s;- pyddx;;g" run.yaml
          sed -i "s;- cppe;;g" run.yaml
          sed -i "s;- qcfractal;;g" run.yaml
          sed -i "s;- qcportal;;g" run.yaml
          sed -i "s;- openfermion>=1.0;;g" run.yaml
          sed -i "s;- openfermionpsi4;;g" run.yaml
          sed -i "s;- memory_profiler;;g" run.yaml
        fi
        printf "\n<<<  build.yaml  >>>\n"
        cat build.yaml
        printf "\n<<<  run.yaml  >>>\n"
        cat run.yaml

    - name: Setup Conda
      uses: conda-incubator/setup-miniconda@v2
      with:
        activate-environment: baseenv
        environment-file: build.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: Switch to Mamba solver (L, M)
    #  if: matrix.cfg.base-channel != 'conda-forge'
    #  run: |
    #    conda install -n base conda-libmamba-solver
    #    conda config --set solver libmamba

    - name: Configure Psi4, Conda defaults GNU (L)
      if: runner.os == 'Linux'
      run: |
        cmake \
          -S. \
          -B objdir \
          -G Ninja \
          -D CMAKE_BUILD_TYPE=Release \
          -D CMAKE_INSTALL_PREFIX=./install \
          -D CMAKE_C_COMPILER=${CC} \
          -D CMAKE_CXX_COMPILER=${CXX} \
          -D CMAKE_Fortran_COMPILER=${FC} \
          -D CMAKE_PREFIX_PATH="${CONDA_PREFIX}" \
          -D CMAKE_INSIST_FIND_PACKAGE_pybind11=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_gau2grid=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_Libint2=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_optking=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_qcelemental=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_qcengine=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_Libxc=ON \
          -D ENABLE_ambit=OFF \
          -D CMAKE_INSIST_FIND_PACKAGE_ambit=ON \
          -D ENABLE_CheMPS2=OFF \
          -D CMAKE_INSIST_FIND_PACKAGE_CheMPS2=ON \
          -D ENABLE_dkh=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_dkh=ON \
          -D ENABLE_ecpint=OFF \
          -D CMAKE_INSIST_FIND_PACKAGE_ecpint=ON \
          -D ENABLE_gdma=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_gdma=ON \
          -D ENABLE_PCMSolver=OFF \
          -D CMAKE_INSIST_FIND_PACKAGE_PCMSolver=OFF \
          -D ENABLE_simint=OFF \
          -D SIMINT_VECTOR=sse \
          -D CMAKE_INSIST_FIND_PACKAGE_simint=ON \
          -D ENABLE_v2rdm_casscf=ON \
          -D CMAKE_DISABLE_FIND_PACKAGE_v2rdm_casscf=ON \
          -D ENABLE_OPENMP=ON \
          -D ENABLE_XHOST=OFF \
          ${{ matrix.cfg.cmargs }}

    - name: Configure Psi4, Conda defaults Clang (M)
      if: runner.os == 'macOS'
      run: |
        cmake \
          -S. \
          -B objdir \
          -G Ninja \
          -D CMAKE_BUILD_TYPE=Release \
          -D CMAKE_INSTALL_PREFIX=./install \
          -D CMAKE_C_COMPILER=${CC} \
          -D CMAKE_CXX_COMPILER=${CXX} \
          -D CMAKE_Fortran_COMPILER=${FC} \
          -D CMAKE_PREFIX_PATH="${CONDA_PREFIX}" \
          -D CMAKE_INSIST_FIND_PACKAGE_pybind11=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_gau2grid=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_Libint2=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_optking=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_qcelemental=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_qcengine=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_Libxc=ON \
          -D ENABLE_ambit=OFF \
          -D CMAKE_INSIST_FIND_PACKAGE_ambit=ON \
          -D ENABLE_CheMPS2=OFF \
          -D CMAKE_INSIST_FIND_PACKAGE_CheMPS2=ON \
          -D ENABLE_dkh=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_dkh=ON \
          -D ENABLE_ecpint=OFF \
          -D CMAKE_INSIST_FIND_PACKAGE_ecpint=ON \
          -D ENABLE_gdma=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_gdma=ON \
          -D ENABLE_PCMSolver=OFF \
          -D CMAKE_INSIST_FIND_PACKAGE_PCMSolver=OFF \
          -D ENABLE_simint=OFF \
          -D SIMINT_VECTOR=sse \
          -D CMAKE_INSIST_FIND_PACKAGE_simint=ON \
          -D ENABLE_v2rdm_casscf=ON \
          -D CMAKE_DISABLE_FIND_PACKAGE_v2rdm_casscf=ON \
          -D ENABLE_OPENMP=ON \
          -D ENABLE_XHOST=OFF \
          -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" \
          ${{ matrix.cfg.cmargs }}

    - name: Configure Psi4, LLVM clang-cl (W)
      if: runner.os == 'Windows'
      run: |
        cmake \
          -S . \
          -B objdir \
          -G Ninja \
          -D CMAKE_BUILD_TYPE=Release \
          -D CMAKE_INSTALL_PREFIX=./install \
          -D CMAKE_C_COMPILER=clang-cl \
          -D CMAKE_CXX_COMPILER=clang-cl \
          -D CMAKE_PREFIX_PATH="${CONDA_PREFIX}" \
          -D CMAKE_INSIST_FIND_PACKAGE_pybind11=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_gau2grid=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_Libint2=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_optking=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_qcelemental=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_qcengine=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_Libxc=ON \
          -D ENABLE_dkh=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_dkh=ON \
          -D ENABLE_gdma=ON \
          -D CMAKE_INSIST_FIND_PACKAGE_gdma=ON \
          -D ENABLE_OPENMP=ON \
          -D ENABLE_XHOST=OFF \
          ${{ matrix.cfg.cmargs }}

    - name: Compile & Install Psi4
      run: cmake --build objdir --config Release --target install -j

    - 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

      # Notes: This is clearing away the whole build environment (to make explicit the build and
      #   runtime dependencies and addons). Then it's creating a new runtime environment based on
      #   psi4 and base channel dependencies and addons. This is created at the same environment
      #   name (so same location on disk as the build env) for non-relocatability reasons.
    - name: Runtime Conda environment(s)
      run: |
        echo "::group::Prepare Environment"
        conda deactivate
        mamba remove -n baseenv --all
        mamba env create --file run.yaml
        #if [[ "${{ matrix.cfg.base-channel }}" != "conda-forge" ]]; then
        #conda env create --file aux.yaml
        #fi
        conda activate baseenv
        echo "::endgroup::"
        mamba info
        mamba list -n baseenv
        #if [[ "${{ matrix.cfg.base-channel }}" != "conda-forge" ]]; then
        #conda list -n auxenv
        if [[ "${{ runner.os }}" != "Windows" ]]; then
          # on Windows, cmd varies: `qcengine.exe`
          qcengine info
        fi

    - name: Patch QCFractal for Python
      if: runner.os == 'macOS'
      run: |
        cat  /Users/runner/miniconda3/envs/baseenv/lib/python${{ matrix.cfg.python-version }}/site-packages/qcfractal/queue/executor_adapter.py
        sed -E -i.bak "s;for result in self.queue.values\(\);for result in list(self.queue.values());g" /Users/runner/miniconda3/envs/baseenv/lib/python${{ matrix.cfg.python-version }}/site-packages/qcfractal/queue/executor_adapter.py
        cat  /Users/runner/miniconda3/envs/baseenv/lib/python${{ matrix.cfg.python-version }}/site-packages/qcfractal/queue/executor_adapter.py

    - 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 two; enable for debugging
    - name: Test Addons with CTest
      if: false
      working-directory: ./objdir
      run: ctest -L addon -j2 --output-on-failure

    - name: "Test Addons with Pytest, base channel only `-c ${{ matrix.cfg.base-channel }} -c psi4/label/dev` (L, M, W)"
      if: matrix.cfg.base-channel == 'conda-forge'
      working-directory: ./objdir
      # (1st entry PYTHONPATH) need to find the Psi4 module
      run: PYTHONPATH=stage/lib pytest --cache-clear -v -rws --durations=50 --durations-min=40 --strict-markers --color yes -n auto -m "${{ matrix.cfg.pytest-marker-expr }}" stage/lib/psi4/tests/
      #run: PYTHONPATH=stage/lib pytest --cache-clear -v -rws --durations=50 --durations-min=40 --strict-markers --color yes -n auto -m "addon and not long and not d2ints" stage/lib/psi4/tests/

    #- name: "Test Addons with Pytest, base + community channel `-c ${{ matrix.cfg.base-channel }} -c psi4/label/dev -c conda-forge` (L, M)"
    #  if: matrix.cfg.base-channel != 'conda-forge'
    #  working-directory: ./objdir
    #  run: |
    #    conda activate --stack auxenv
    #    printenv | grep CONDA_PREFIX
    #    if [[ "${{ runner.os }}" == "Linux" ]]; then
    #        # (1st entry) need to find the Psi4 module
    #        # (2nd entry) Linux needs the baseenv (CONDA_PREFIX_1) to avoid dual OpenMP init since defaults mkl are intel/iomp5 and c-f mkl is llvm/omp
    #        # (3rd entry) need to find the new addon modules in the auxenv (CONDA_PREFIX; stack activation only merges bin/)
    #        export PYTHONPATH=stage/lib/:$CONDA_PREFIX_1/lib/python${{ matrix.cfg.python-version }}/site-packages:$CONDA_PREFIX/lib/python${{ matrix.cfg.python-version }}/site-packages
    #    fi
    #    if [[ "${{ runner.os }}" == "macOS" ]]; then
    #        # (1st entry) need to find the Psi4 module
    #        # (2nd entry) need to find the new addon modules in the auxenv (CONDA_PREFIX; stack activation only merges bin/)
    #        export PYTHONPATH=stage/lib/:$CONDA_PREFIX/lib/python${{ matrix.cfg.python-version }}/site-packages
    #    fi
    #    echo $PYTHONPATH
    #    pytest --cache-clear -v -rws --durations=50 --durations-min=40 --strict-markers --color yes -n auto -m "addon and not long" stage/lib/psi4/tests/

    - name: Write user Conda environment files
      run: |
        echo "::group::Prepare Environment"
        mamba install ruamel_yaml -c ${{ matrix.cfg.base-channel }}
        echo "::endgroup::"
        cat > userenvs.py <<EOF
        from pathlib import Path
        from ruamel_yaml import YAML

        file1 = Path("build.yaml")
        yaml1 = YAML(typ="rt")
        yaml1.indent(mapping=2, sequence=4, offset=2)
        data1 = yaml1.load(file1)

        file2 = Path("run.yaml")
        yaml2 = YAML(typ="rt")
        data2 = yaml2.load(file2)

        for dep in data2["dependencies"]:
            if dep not in data1["dependencies"]:
                data1["dependencies"].append(dep)

        outfile = Path("devtools") / "conda-envs" / "${{ runner.os }}-buildrun-maxeco.yaml"
        yaml1.dump(data1, outfile)
        EOF

        python userenvs.py
        cat devtools/conda-envs/${{ runner.os }}-buildrun-maxeco.yaml
        #if [[ "${{ matrix.cfg.base-channel }}" != "conda-forge" ]]; then
        #cp aux.yaml devtools/conda-envs/${{ runner.os }}-aux-maxeco.yaml
        #fi
        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.

# 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.