Revert "Temporarily remove some CI workflows"

This reverts commit 47cd2c9.
mctools · Aug 14, 2024 · 76791b5 · 76791b5
1 parent 2c51d59
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diff --git a/.github/workflows/basictest_intel.yml b/.github/workflows/basictest_intel.yml
@@ -0,0 +1,120 @@
+name: basictest_intel
+
+on:
+  push:
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v4
+      with:
+        path: src
+
+    - name: add oneAPI to apt
+      run: |
+        cd /tmp
+        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        sudo add-apt-repository "deb https://apt.repos.intel.com/oneapi all main"
+
+    - name: apt update
+      run: sudo apt update
+
+    - name: install oneAPI dpcpp compiler
+      run: sudo apt install intel-oneapi-compiler-dpcpp-cpp
+
+    - name: Configure CMake
+      run: |
+        source /opt/intel/oneapi/setvars.sh
+        #NB: We could use
+        #        -DCMAKE_CXX_COMPILER=icpx
+        #        -DCMAKE_C_COMPILER=icx
+        #But just because it seems to be something that might be useful. we do:
+        export CC=$(which icx)
+        export CXX=$(which icpx)
+        cmake \
+        -S ${{github.workspace}}/src \
+        -B ${{github.workspace}}/build \
+        -DCMAKE_BUILD_TYPE=Release \
+        -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/install \
+        -DNCRYSTAL_ENABLE_EXAMPLES=ON \
+        -DNCRYSTAL_BUILD_STRICT=ON
+
+#Flags that we didn't need:
+#        -DIntelDPCPP_DIR="/opt/intel/oneapi/compiler/latest/linux/cmake/SYCL"
+#        -DNCRYSTAL_ENABLE_SETUPSH=ON
+#        -DMKL_ROOT="/opt/intel/oneapi/mkl/latest"
+#        -DTBB_ROOT="/opt/intel/oneapi/tbb/latest"
+
+    - name: Build
+      run: >
+        source /opt/intel/oneapi/setvars.sh &&
+        cmake
+        --build ${{github.workspace}}/build
+        --config Release
+
+    - name: Install
+      run: source /opt/intel/oneapi/setvars.sh && cmake --install ${{github.workspace}}/build
+
+    - name: install other python packages
+      run: sudo apt install python3-numpy
+
+    - name: Tests with eval ncrystal-config setup
+      run: |
+        source /opt/intel/oneapi/setvars.sh
+        set -eux
+        eval $(${{github.workspace}}/install/bin/ncrystal-config --setup)
+        ncrystal-config --summary
+        nctool --test
+        ncrystal-config --help
+        ncrystal_example_c
+        ncrystal_example_cpp
+        ncrystal_example_py
+        nctool --help
+        nctool --dump 'Al_sg225.ncmat;dcutoff=1.5'
+        python3 -c 'import NCrystal; NCrystal.test()'
+        ncrystal_vdos2ncmat --help
+        ncrystal_cif2ncmat --help
+        ncrystal_ncmat2cpp --help
+        ncrystal_hfg2ncmat --help
+        ncrystal_verifyatompos --help
+        #needs gemmi: ncrystal_cif2ncmat codid::9008460
+        ncrystal_ncmat2hkl --help
+        ncrystal_ncmat2hkl --format=laz 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test_Al.laz
+        ncrystal_ncmat2hkl --format=lau 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test_Al.lau
+        nctool -d ./test_Al.laz
+        nctool -d ./test_Al.lau
+        ncrystal_ncmat2cpp $(ncrystal-config --show=datadir)/Al_sg225.ncmat -o test.cpp
+        cat test.cpp
+        #NEEDS MATPLOTLIB: nctool --pdf Al_sg225.ncmat
+        #Examples from README:
+        cp ./src/examples/ncrystal_example_cpp.cc ./my_cpp_code.cpp
+        cp ./src/examples/ncrystal_example_c.c ./my_c_code.c
+        export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)" &&
+        export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)" &&
+        export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)" &&
+        cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app &&
+        ./my_c_app &&
+        c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app &&
+        ./my_cpp_app &&
+        echo "Custom compilation of downstream C/C++ code succeeded"
+        eval $(ncrystal-config --unsetup)
+
+#    - name: install oneAPI MKL library
+#      run: |
+#        sudo apt install intel-oneapi-mkl-devel
+
+#TK    - name: Add Intel package sources
+#TK      run: |
+#TK        wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
+#TK        echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+#TK        sudo apt update
+#TK
+#TK    - name: Install Intel OneAPI Base Toolkit
+#TK      run: |
+#TK        sudo apt install intel-basekit
diff --git a/.github/workflows/basictest_intelclassic.yml b/.github/workflows/basictest_intelclassic.yml
@@ -0,0 +1,120 @@
+name: basictest_intelclassic
+
+on:
+  push:
+  pull_request:
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v4
+      with:
+        path: src
+
+    - name: add oneAPI to apt
+      run: |
+        cd /tmp
+        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        sudo add-apt-repository "deb https://apt.repos.intel.com/oneapi all main"
+
+    - name: apt update
+      run: sudo apt update
+
+    - name: install oneAPI dpcpp compiler
+      run: sudo apt install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic
+
+    - name: Configure CMake
+      run: |
+        source /opt/intel/oneapi/setvars.sh
+        #NB: We could use
+        #        -DCMAKE_CXX_COMPILER=icpx
+        #        -DCMAKE_C_COMPILER=icx
+        #But just because it seems to be something that might be useful. we do:
+        export CC=$(which icc)
+        export CXX=$(which icpc)
+        cmake \
+        -S ${{github.workspace}}/src \
+        -B ${{github.workspace}}/build \
+        -DCMAKE_BUILD_TYPE=Release \
+        -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/install \
+        -DNCRYSTAL_ENABLE_EXAMPLES=ON \
+        -DNCRYSTAL_BUILD_STRICT=ON
+
+#Flags that we didn't need:
+#        -DIntelDPCPP_DIR="/opt/intel/oneapi/compiler/latest/linux/cmake/SYCL"
+#        -DNCRYSTAL_ENABLE_SETUPSH=ON
+#        -DMKL_ROOT="/opt/intel/oneapi/mkl/latest"
+#        -DTBB_ROOT="/opt/intel/oneapi/tbb/latest"
+
+    - name: Build
+      run: >
+        source /opt/intel/oneapi/setvars.sh &&
+        cmake
+        --build ${{github.workspace}}/build
+        --config Release
+
+    - name: Install
+      run: source /opt/intel/oneapi/setvars.sh && cmake --install ${{github.workspace}}/build
+
+    - name: install other python packages
+      run: sudo apt install python3-numpy
+
+    - name: Tests with eval ncrystal-config setup
+      run: |
+        source /opt/intel/oneapi/setvars.sh
+        set -eux
+        eval $(${{github.workspace}}/install/bin/ncrystal-config --setup)
+        ncrystal-config --summary
+        nctool --test
+        ncrystal-config --help
+        ncrystal_example_c
+        ncrystal_example_cpp
+        ncrystal_example_py
+        nctool --help
+        nctool --dump 'Al_sg225.ncmat;dcutoff=1.5'
+        python3 -c 'import NCrystal; NCrystal.test()'
+        ncrystal_vdos2ncmat --help
+        ncrystal_cif2ncmat --help
+        ncrystal_ncmat2cpp --help
+        ncrystal_hfg2ncmat --help
+        ncrystal_verifyatompos --help
+        #needs gemmi: ncrystal_cif2ncmat codid::9008460
+        ncrystal_ncmat2hkl --help
+        ncrystal_ncmat2hkl --format=laz 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test_Al.laz
+        ncrystal_ncmat2hkl --format=lau 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test_Al.lau
+        nctool -d ./test_Al.laz
+        nctool -d ./test_Al.lau
+        ncrystal_ncmat2cpp $(ncrystal-config --show=datadir)/Al_sg225.ncmat -o test.cpp
+        cat test.cpp
+        #NEEDS MATPLOTLIB: nctool --pdf Al_sg225.ncmat
+        #Examples from README:
+        cp ./src/examples/ncrystal_example_cpp.cc ./my_cpp_code.cpp
+        cp ./src/examples/ncrystal_example_c.c ./my_c_code.c
+        export LDFLAGS="${LDFLAGS:-} -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath)" &&
+        export CFLAGS="${CFLAGS:-} -I$(ncrystal-config --show includedir)" &&
+        export CXXFLAGS="${CXXFLAGS:-} -I$(ncrystal-config --show includedir)" &&
+        cc -std=c11 ${LDFLAGS} ${CFLAGS} my_c_code.c -o my_c_app &&
+        ./my_c_app &&
+        c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} my_cpp_code.cpp -o my_cpp_app &&
+        ./my_cpp_app &&
+        echo "Custom compilation of downstream C/C++ code succeeded"
+        eval $(ncrystal-config --unsetup)
+
+#    - name: install oneAPI MKL library
+#      run: |
+#        sudo apt install intel-oneapi-mkl-devel
+
+#TK    - name: Add Intel package sources
+#TK      run: |
+#TK        wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
+#TK        echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+#TK        sudo apt update
+#TK
+#TK    - name: Install Intel OneAPI Base Toolkit
+#TK      run: |
+#TK        sudo apt install intel-basekit
diff --git a/.github/workflows/condatest.yml b/.github/workflows/condatest.yml
@@ -0,0 +1,125 @@
+name: condatest
+on:
+  push:
+  pull_request:
+  schedule:
+    - cron: '30 18 * * 0'  # 18:30 every Sunday
+
+  workflow_dispatch:
+    inputs:
+      manual-debugging:
+        type: boolean
+        description: Launch manual debugging tmate session on failure
+        default: false
+
+# Workflow which pip installs and tests the source code in a conda environment
+
+jobs:
+
+  build:
+    strategy:
+      #fail-fast: false
+      matrix:
+        include:
+          - { os: ubuntu-20.04 }
+          - { os: ubuntu-22.04 }
+          - { os: ubuntu-latest }
+          - { os: macos-latest }
+          - { os: macos-12 }
+#          - { os: macos-13 }
+#          - { os: macos-14 }
+    name: ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    defaults:
+      run:
+        shell: bash -el {0}
+    env:
+      CONDA_SOLVER: libmamba
+
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+        with:
+          path: ./src_co
+
+      - name: Set up conda env
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: ncrystaltestenv
+          environment-file: ./src_co/.github/resources/conda_ncrystaltestenv.yml
+          auto-activate-base: false
+
+      - name: Inspect environment
+        run: |
+          conda info
+          conda list
+          set -x
+          cmake --version
+          #Ensure our environment did not get NCrystal installed by accident:
+          set +e
+          ( python3 -c 'import NCrystal'; if [ $? == 0 ]; then exit 1; else exit 0; fi )
+          ( which nctool >/dev/null; if [ $? == 0 ]; then exit 1; else exit 0; fi )
+          ( which ncrystal-config >/dev/null; if [ $? == 0 ]; then exit 1; else exit 0; fi )
+
+      - name: Install NCrystal
+        run: |
+          #python3 -m pip install ncrystal --no-deps
+          python3 -m pip install ./src_co --no-deps -vv
+          #Cheating:
+          #conda install -c conda-forge ncrystal
+
+      - name: Basic NCrystal tests
+        run: |
+          set -eux
+          ncrystal-config --summary
+          nctool --test
+          python3 -c 'import NCrystal'
+
+      - name: Simple downstream compilation
+        run: |
+          set -eux
+          ncrystal-config --show libpath
+          ncrystal-config --show includedir
+          cc -std=c11 ${LDFLAGS} ${CFLAGS} ./src_co/examples/ncrystal_example_c.c -o ncex_c -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath) -I$(ncrystal-config --show includedir)
+          ./ncex_c
+          c++ -std=c++17 ${LDFLAGS} ${CXXFLAGS} ./src_co/examples/ncrystal_example_cpp.cc -o ncex_cpp -Wl,-rpath,$(ncrystal-config --show libdir) $(ncrystal-config --show libpath) -I$(ncrystal-config --show includedir)
+          ./ncex_cpp
+
+      - name: conda install mcstas-core
+        run: |
+          conda install -c conda-forge mcstas-core
+
+      - name: Run McStas NCrystal_example.instr
+        run: |
+          set -eux
+          mkdir mcstasrun
+          cd mcstasrun
+
+          cp "${CONDA_PREFIX}/share/mcstas/resources/examples/NCrystal/NCrystal_example/NCrystal_example.instr" .
+          mcrun NCrystal_example.instr sample_cfg=Al_sg225.ncmat -s1000 -n1e5
+
+      - name: Uninstall NCrystal and install conda-forge NCrystal
+        run: |
+          python3 -m pip uninstall --yes ncrystal
+          conda install -c conda-forge ncrystal
+
+      - name: Rerun McStas NCrystal_example.instr
+        run: |
+          set -eux
+          mkdir mcstasrun2
+          cd mcstasrun2
+          cp "${CONDA_PREFIX}/share/mcstas/resources/examples/NCrystal/NCrystal_example/NCrystal_example.instr" .
+          mcrun NCrystal_example.instr sample_cfg=Al_sg225.ncmat -s1000 -n1e5
+
+      #Final step, so tmate step can check if we got this far.
+      - name: Final
+        id: final-step
+        run: |
+          echo "All steps fine"
+          true
+
+      - name: Setup tmate session for manual debugging
+        uses: mxschmitt/action-tmate@v3
+        if: always() && inputs.manual-debugging == true && steps.final-step != 'success'
+        with:
+          limit-access-to-actor: true
diff --git a/.github/workflows/pypi.yml b/.github/workflows/pypi.yml
@@ -0,0 +1,30 @@
+name: Publish to PyPI
+run-name: Publish to ${{inputs.ENVIRONMENT=='testpypi' && 'Test' || ''}}PyPI ${{ inputs.REF && format('({0})', inputs.REF) }}
+
+on:
+  push:
+    tags:
+      - 'v[0-9].*' #pattern match
+  workflow_dispatch:
+    inputs:
+      REF:
+        type: string
+        description: Repository ref (tag/branch/SHA) to use. Use tags for uploading. (Defaults to the branch to use the workflow from)
+      BUILD_ONLY:
+        type: boolean
+        description: Build distributions without uploading.
+        default: false
+      ENVIRONMENT:
+        type: environment
+
+
+jobs:
+  use-pypi_deploy-workflow:
+    uses: mctools/mctools_actions/.github/workflows/pypi_deploy.yml@main
+    with:
+      REPOSITORY: ${{ github.repository }}
+      REF: ${{ inputs.REF || github.ref_name }}
+      DO_DEPLOY: ${{ !inputs.BUILD_ONLY }}
+      ENVIRONMENT: ${{ inputs.ENVIRONMENT || 'pypi' }}
+    secrets:
+      PYPI_API_TOKEN: ${{ secrets.PYPI_API_TOKEN }}