Try to improve numerical stability of linlin interpolation #35
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| name: basictest_ubuntulatestclang | |
| 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: true | |
| env: | |
| # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) | |
| BUILD_TYPE: Release | |
| jobs: | |
| build: | |
| # The CMake configure and build commands are platform agnostic and should work equally | |
| # well on Windows or Mac. You can convert this to a matrix build if you need | |
| # cross-platform coverage. | |
| # See: https://docs.github.com/en/free-pro-team@latest/actions/learn-github-actions/managing-complex-workflows#using-a-build-matrix | |
| strategy: | |
| matrix: | |
| include: | |
| #Note: Python 3.13 works (Aug 2024) because of the | |
| #"allow-prereleases: true" below. | |
| # - { os: ubuntu-20.04, CC: gcc-10, CXX: g++-10, python: '3.8' } | |
| #TMP- { os: ubuntu-22.04, CC: gcc, CXX: g++, python: '3.9' } | |
| #TMP- { os: ubuntu-latest, CC: gcc, CXX: g++, python: '3.10' } | |
| - { os: ubuntu-latest, CC: clang, CXX: clang++, python: '3.12' } | |
| # - { os: ubuntu-latest, CC: gcc-12, CXX: g++-12, python: '3.12' } | |
| #TMP- { os: ubuntu-latest, CC: gcc, CXX: g++, python: '3.13' } | |
| # - { os: macos-latest, CC: clang, CXX: clang++, python: "3.12" } | |
| # - { os: macos-12, CC: clang, CXX: clang++, python: "3.10" } | |
| #TMP- { os: macos-13, CC: clang, CXX: clang++, python: "3.11" } | |
| name: ${{ matrix.os }}.${{ matrix.CC }}.python-${{ matrix.python }} | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| CC: ${{ matrix.CC }} | |
| CXX: ${{ matrix.CXX }} | |
| # SHELL: /bin/bash | |
| #name: Ubuntu with Python ${{ matrix.python-version }} | |
| steps: | |
| - name: Checkout | |
| uses: actions/checkout@v4 | |
| with: | |
| path: src | |
| - name: Setup python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: ${{ matrix.python }} | |
| allow-prereleases: true #Needed (Aug 2024) for Python 3.13. | |
| - name: Pip install | |
| run: | | |
| set -eux | |
| python3 -m pip install numpy gemmi spglib ase mpmath matplotlib | |
| #python3 -m pip install pymatgen | |
| - name: Check versions | |
| run: | | |
| set -eux | |
| which python3 | |
| python3 --version | |
| which cmake | |
| cmake --version | |
| - name: Configure CMake | |
| # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make. | |
| # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type | |
| run: > | |
| cmake | |
| -S ${{github.workspace}}/src | |
| -B ${{github.workspace}}/build | |
| -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}} | |
| -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/install | |
| -DNCRYSTAL_ENABLE_EXAMPLES=ON | |
| -DNCRYSTAL_BUILD_STRICT=ON | |
| -DNCRYSTAL_ENABLE_SETUPSH=ON | |
| -DNCRYSTAL_ENABLE_TESTING=ON | |
| - name: Build | |
| run: > | |
| cmake | |
| --build ${{github.workspace}}/build | |
| --config ${{env.BUILD_TYPE}} | |
| - name: CTest | |
| run: ( cd ${{github.workspace}}/build && ctest --output-on-failure --test-output-size-failed 100000 --test-output-truncation middle ) | |
| - name: Install | |
| run: cmake --install ${{github.workspace}}/build | |
| - name: Look around | |
| run: ls -l ${{github.workspace}} | |
| - name: Tests without environment setup | |
| run: | | |
| set -eux | |
| ${{github.workspace}}/install/bin/ncrystal-config --summary | |
| ${{github.workspace}}/install/bin/nctool --test | |
| ${{github.workspace}}/install/bin/ncrystal_example_c | |
| ${{github.workspace}}/install/bin/ncrystal_example_cpp | |
| ${{github.workspace}}/install/bin/nctool --dump 'Al_sg225.ncmat;dcutoff=1.5' | |
| - name: Tests with eval ncrystal-config setup | |
| run: | | |
| 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 | |
| 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: Tests with ncrystal_setup.sh | |
| run: | | |
| set -eux | |
| . ${{github.workspace}}/install/ncrystal_setup.sh | |
| ncrystal-config --summary | |
| nctool --test | |
| ncrystal_vdos2ncmat --help | |
| ncrystal_cif2ncmat --help | |
| ncrystal_ncmat2hkl --help | |
| ncrystal_ncmat2hkl --format=laz 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test2_Al.laz | |
| ncrystal_ncmat2hkl --format=lau 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test2_Al.lau | |
| nctool -d ./test2_Al.laz | |
| nctool -d ./test2_Al.lau | |
| ncrystal_ncmat2cpp --help | |
| ncrystal_hfg2ncmat --help | |
| ncrystal_verifyatompos --help | |
| ncrystal_example_c | |
| ncrystal_example_cpp | |
| ncrystal_example_py | |
| python3 -m NCrystal.test | |
| python3 -c 'import NCrystal; NCrystal.test()' | |
| . ${{github.workspace}}/install/ncrystal_unsetup.sh | |
| #TMP DISABLE - name: Checkout ncrystal-notebooks | |
| #TMP DISABLE if: matrix.python != '3.7' && matrix.python != '3.8' | |
| #TMP DISABLE uses: actions/checkout@v4 | |
| #TMP DISABLE with: | |
| #TMP DISABLE repository: mctools/ncrystal-notebooks | |
| #TMP DISABLE path: src_notebooks | |
| #TMP DISABLE | |
| #TMP DISABLE - name: Extra pip install for notebooks | |
| #TMP DISABLE if: matrix.python != '3.7' && matrix.python != '3.8' | |
| #TMP DISABLE run: | | |
| #TMP DISABLE set -eu | |
| #TMP DISABLE python3 -m pip install numpy matplotlib spglib ase gemmi jupyterlab ipympl | |
| #TMP DISABLE | |
| #TMP DISABLE - name: Test notebooks | |
| #TMP DISABLE if: matrix.python != '3.7' && matrix.python != '3.8' | |
| #TMP DISABLE run: | | |
| #TMP DISABLE set -eu | |
| #TMP DISABLE eval $(${{github.workspace}}/install/bin/ncrystal-config --setup) | |
| #TMP DISABLE ./src_notebooks/.github/resources/run_notebooks.x | |
| #Final step, so tmate step can check if we got this far. | |
| - name: Final | |
| id: final-step | |
| run: echo "All steps fine" | |
| - 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 |