Update GH test to use conda-forge kim-api #16
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| name: test | |
| on: [push] | |
| jobs: | |
| test: | |
| strategy: | |
| matrix: | |
| os: [ubuntu-latest, macos-latest] | |
| python-version: ["3.8", "3.9", "3.10"] | |
| runs-on: ${{ matrix.os }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Set up micromamba | |
| uses: mamba-org/[email protected] | |
| with: | |
| # the create command looks like this: | |
| # `micromamba create -n test-env python=<the corresponding version> kim-api=2.3.0` | |
| environment-name: test-env | |
| cache-environment: true | |
| create-args: >- | |
| python=${{ matrix.python-version }} | |
| kim-api=2.3.0 | |
| - name: Install KIM model | |
| shell: bash -el {0} | |
| run: | | |
| kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_006 | |
| - name: Install | |
| shell: bash -el {0} | |
| run: | | |
| python -m pip install --upgrade pip | |
| python -m pip install .[test] | |
| - name: Test with pytest | |
| shell: bash -el {0} | |
| run: | | |
| cd tests | |
| pytest | |
| # | |
| # linux: | |
| # runs-on: ubuntu-latest | |
| # strategy: | |
| # matrix: | |
| # python-version: ["3.8", "3.9", "3.10"] | |
| # steps: | |
| # - uses: actions/checkout@v2 | |
| # - name: Install gcc | |
| # run: | | |
| # sudo apt-get update | |
| # sudo apt-get install -yq gcc | |
| # sudo apt-get install -yq gfortran | |
| # - name: Install kim-api | |
| # run: | | |
| # export KIMPY_DIR=${PWD} | |
| # export KIM_API_VERSION="2.3.0" | |
| # cd $KIMPY_DIR && cd .. | |
| # wget http://s3.openkim.org/kim-api/kim-api-$KIM_API_VERSION.txz | |
| # tar Jxvf kim-api-$KIM_API_VERSION.txz | |
| # cd kim-api-$KIM_API_VERSION | |
| # mkdir build && cd build | |
| # cmake .. -DCMAKE_BUILD_TYPE=Release | |
| # make -j2 | |
| # sudo make install | |
| # sudo ldconfig | |
| # cd $KIMPY_DIR | |
| # - name: Set up Python ${{ matrix.python-version }} | |
| # uses: actions/setup-python@v2 | |
| # with: | |
| # python-version: ${{ matrix.python-version }} | |
| # - name: Install dependencies | |
| # run: | | |
| # python -m pip install --upgrade pip | |
| # python -m pip install ase | |
| # python -m pip install pytest | |
| # - name: Install | |
| # run: | | |
| # python -m pip install . | |
| # - name: Lint with flake8 | |
| # run: | | |
| # pip install flake8 | |
| # # stop the build if there are Python syntax errors or undefined names | |
| # flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics | |
| # # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| # flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| # - name: Test with pytest | |
| # run: | | |
| # cd scripts | |
| # python generate_all.py | |
| # cd .. | |
| # cd tests | |
| # pytest | |
| # mac: | |
| # runs-on: macos-latest | |
| # strategy: | |
| # matrix: | |
| # python-version: ["3.8", "3.9", "3.10"] | |
| # compiler: [clang, gcc] | |
| # steps: | |
| # - uses: actions/checkout@v2 | |
| # - name: Install gcc | |
| # run: brew install gcc@10 | |
| # - if: matrix.compiler == 'clang' | |
| # name: Set clang env | |
| # run: | | |
| # echo "CC=clang" >> $GITHUB_ENV | |
| # echo "CXX=clang++" >> $GITHUB_ENV | |
| # echo "FC=gfortran" >> $GITHUB_ENV | |
| # - if: matrix.compiler == 'gcc' | |
| # name: Set gcc env | |
| # run: | | |
| # echo "CC=gcc-10" >> $GITHUB_ENV | |
| # echo "CXX=g++-10" >> $GITHUB_ENV | |
| # echo "FC=gfortran-10" >> $GITHUB_ENV | |
| # - name: Install kim-api | |
| # run: | | |
| # export KIMPY_DIR=${PWD} | |
| # export KIM_API_VERSION="2.3.0" | |
| # cd $KIMPY_DIR && cd .. | |
| # mkdir -p KIM_API && cd KIM_API | |
| # export KIM_API_DIR=$PWD | |
| # echo "KIM_API_DIR=$PWD" >> $GITHUB_ENV | |
| # cd .. | |
| # wget http://s3.openkim.org/kim-api/kim-api-$KIM_API_VERSION.txz | |
| # tar Jxvf kim-api-$KIM_API_VERSION.txz | |
| # cd kim-api-$KIM_API_VERSION | |
| # mkdir build && cd build | |
| # cmake .. -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX="$KIM_API_DIR" -DCMAKE_Fortran_COMPILER=gfortran-10 | |
| # make -j2 | |
| # make install | |
| # source "$KIM_API_DIR/bin/kim-api-activate" | |
| # cd $KIMPY_DIR | |
| # - name: Set up Python ${{ matrix.python-version }} | |
| # uses: actions/setup-python@v2 | |
| # with: | |
| # python-version: ${{ matrix.python-version }} | |
| # - name: Install dependencies | |
| # run: | | |
| # python3 -m pip install --upgrade pip | |
| # python3 -m pip install ase | |
| # python3 -m pip install pytest | |
| # - name: Install | |
| # run: | | |
| # source "$KIM_API_DIR/bin/kim-api-activate" | |
| # python3 -m pip install . | |
| # - name: Lint with flake8 | |
| # run: | | |
| # python3 -m pip install flake8 | |
| # # stop the build if there are Python syntax errors or undefined names | |
| # flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics | |
| # # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| # flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| # - name: Test with pytest | |
| # run: | | |
| # cd scripts | |
| # python generate_all.py | |
| # cd .. | |
| # cd tests | |
| # pytest | |
| # windows: | |
| # runs-on: windows-latest | |
| # strategy: | |
| # matrix: | |
| # python-version: ["3.8", "3.9", "3.10"] | |
| # compiler: [gcc] | |
| # defaults: | |
| # run: | |
| # shell: msys2 {0} | |
| # steps: | |
| # - uses: actions/checkout@v2 | |
| # - uses: msys2/setup-msys2@v2 | |
| # with: | |
| # msystem: MINGW64 | |
| # install: git tar vim base-devel mingw-w64-x86_64-toolchain mingw-w64-x86_64-cmake | |
| # - name: Set up Python ${{ matrix.python-version }} | |
| # uses: actions/setup-python@v2 | |
| # with: | |
| # python-version: ${{ matrix.python-version }} | |
| # - if: matrix.compiler == 'clang' | |
| # name: Set clang env | |
| # run: | | |
| # pacman --noconfirm -S mingw-w64-x86_64-clang | |
| # echo "CC=clang" >> $GITHUB_ENV | |
| # echo "CXX=clang++" >> $GITHUB_ENV | |
| # echo "FC=gfortran" >> $GITHUB_ENV | |
| # - if: matrix.compiler == 'gcc' | |
| # name: Set gcc env | |
| # run: | | |
| # echo "CC=gcc" >> $GITHUB_ENV | |
| # echo "CXX=g++" >> $GITHUB_ENV | |
| # echo "FC=gfortran" >> $GITHUB_ENV | |
| # - name: Install KIM-API | |
| # run: | | |
| # export KIMPY_DIR=${PWD} | |
| # export KIM_API_VERSION="2.3.0" | |
| # cd $KIMPY_DIR && cd .. | |
| # wget http://s3.openkim.org/kim-api/kim-api-$KIM_API_VERSION.txz | |
| # tar Jxvf kim-api-$KIM_API_VERSION.txz | |
| # cd kim-api-$KIM_API_VERSION | |
| # mkdir build && cd build | |
| # cmake.exe -G"MSYS Makefiles" .. -DCMAKE_INSTALL_PREFIX=${MINGW_PREFIX} -DCMAKE_BUILD_TYPE=Release -DCMAKE_Fortran_COMPILER=gfortran | |
| # make -j2 | |
| # make install | |
| # cd ${MINGW_PREFIX} && cd lib && cd pkgconfig | |
| # export PKG_CONFIG_PATH=${PWD} | |
| # export PKG_CONFIG_PATH=$(python -c 'import os; print(os.environ.get("PKG_CONFIG_PATH"))') | |
| # $(sed -s "s|\${pcfiledir}|${PKG_CONFIG_PATH}|g" -i ./libkim-api.pc) | |
| # echo "PKG_CONFIG_PATH=${PKG_CONFIG_PATH}" >> $GITHUB_ENV | |
| # cd $KIMPY_DIR | |
| # - name: Install dependencies | |
| # run: pacman --noconfirm -S mingw-w64-x86_64-python-pip mingw-w64-x86_64-python-pytest mingw-w64-x86_64-python-numpy mingw-w64-x86_64-python-scipy mingw-w64-x86_64-python-matplotlib | |
| # - name: Install ASE | |
| # run: pip3 install ase | |
| # - name: Install kimpy | |
| # run: | | |
| # export PATH=${MINGW_PREFIX}/bin:$PATH | |
| # export LD_LIBRARY_PATH=${MINGW_PREFIX}/lib:$LD_LIBRARY_PATH | |
| # pip3 install . | |
| # - name: Test with pytest | |
| # run: | | |
| # cd scripts | |
| # python generate_all.py | |
| # cd .. | |
| # cd tests | |
| # pytest |