make psi4 --version faster (#3064)
#1
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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: 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${{ matrix.cfg.mkl-version }} | |
| - ninja | |
| - numpy | |
| - pybind11 | |
| - pydantic<2.0 | |
| # qc req'd | |
| - gau2grid | |
| - conda-forge/label/libint_dev::libint=2.7.3dev1 | |
| - optking | |
| - qcelemental | |
| - qcengine | |
| - libxc-c | |
| # qc opt'l | |
| # - psi4/label/dev::ambit | |
| # - psi4/label/dev::chemps2 | |
| # - psi4/label/dev::libecpint | |
| - dkh | |
| - pygdma | |
| # - psi4/label/dev::pcmsolver | |
| # - psi4/label/dev::simint | |
| # runtime | |
| # pip | |
| # * note that this is the reliable way to patch in dev versions of py deps, | |
| # as internal builds need path adjustments, force removals of conda version, | |
| # and can still be insufficient for qcfractal. | |
| #- pip | |
| #- pip: | |
| # - git+https://github.com/loriab/[email protected] | |
| EOF | |
| if [[ "${{ 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=${{ matrix.cfg.python-version }} | |
| - scipy | |
| - toml | |
| - pydantic<2.0 | |
| # non-qc opt'l | |
| - memory_profiler | |
| # qc req'd | |
| - gau2grid | |
| - conda-forge/label/libint_dev::libint=2.7.3dev1 | |
| - optking | |
| - qcelemental | |
| - qcengine | |
| - libxc-c | |
| # qc req'd from buildtime | |
| #- psi4/label/dev::ambit | |
| #- psi4/label/dev::chemps2 | |
| - dkh | |
| #- psi4/label/dev::libecpint | |
| - pygdma | |
| #- psi4/label/dev::pcmsolver | |
| #- psi4/label/dev::simint | |
| # qc opt'l | |
| - adcc | |
| - basis_set_exchange | |
| - cppe | |
| - dftd3-python | |
| - dftd4-python | |
| - pylibefp | |
| #- psi4/label/dev::fockci | |
| - gcp-correction | |
| - geometric | |
| #- psi4/label/dev::mp2d | |
| - openfermion>=1.0 | |
| - openfermionpsi4 | |
| - pyddx | |
| - pymdi | |
| - qcfractal | |
| - qcportal | |
| #- psi4/label/dev::resp | |
| #- psi4/label/dev::snsmp2 | |
| - tomli | |
| # test | |
| - pytest | |
| - pytest-xdist | |
| # pip | |
| - pip | |
| - pip: | |
| - git+https://github.com/i-pi/i-pi.git@master-py3 | |
| #- git+https://github.com/loriab/[email protected] | |
| # toml needed for psi4 to load parameters from dftd4-python | |
| # one of mkl=${{ 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. |