basictest.yml

name: basictest

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'  }
          - { os: ubuntu-22.04,  CC: gcc,      CXX: g++,        python: '3.9'  }
          - { os: ubuntu-latest, CC: gcc,      CXX: g++,        python: '3.10' }
          - { os: ubuntu-latest, CC: clang,    CXX: clang++,    python: '3.11' }
          - { os: ubuntu-latest, CC: gcc-12,   CXX: g++-12,     python: '3.12' }
          - { 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" }
          - { 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 dependencies
      run: |
        python3 -m pip install numpy gemmi spglib ase mpmath matplotlib

    - name: Configure CMake
      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_TESTING=ON
        -DMCTOOLS_REQUIRE_ALL_TEST_DEPS=ON

    - name: Build
      run: >
        cmake
        --build ${{github.workspace}}/build
        --config ${{env.BUILD_TYPE}}

    - name: CTest (from the build area)
      run: |
        set -eux
        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: Test installed
      run: |
        set -eux
        ${{github.workspace}}/install/bin/ncrystal-config --summary
        echo "listing bindir"
        ls -l ${{github.workspace}}/install/bin
        echo "listing bindir done"
        #Expose ncrystal-config and examples:
        export PATH="${{github.workspace}}/install/bin:${PATH:-}"
        #Add python modules and cmdline scripts:
        pip install ${{github.workspace}}/src/ncrystal_python
        ncrystal-config --summary
        nctool --test
        ncrystal-config --help
        ncrystal_example_c
        ncrystal_example_cpp
        python3 ${{github.workspace}}/src/examples/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
        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

        test -f $(ncrystal-config --show libpath)
        test -d $(ncrystal-config --show libdir)

        #NOTE: Important that build flags comes AFTER the code being
        #compiled. Otherwise ncrystal symbols will be initially ignored, leading
        #to errors later:
        cc -std=c11 my_c_code.c $(ncrystal-config --show buildflags) -o my_c_app
        ./my_c_app
        c++ -std=c++17 my_cpp_code.cpp $(ncrystal-config --show buildflags) -o my_cpp_app
        ./my_cpp_app
        echo "Custom compilation of downstream C/C++ code succeeded"

    #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