mcxtrace-conda-basictest.yml

name: mcxtrace-conda-basictest
on:
  push:
  pull_request:
  schedule:
    - cron: '55 23 * * 0'  # 23:55 every Sunday

  workflow_dispatch:
    inputs:
      manual-debugging:
        type: boolean
        description: Launch manual debugging tmate for inspection (automatic in case of errors)
        default: false

jobs:
  build:
    strategy:
      fail-fast: false
      matrix:
        include:
          - { os: ubuntu-latest, python: '3.12', mpi: 'openmpi' }
          - { os: ubuntu-latest, python: '3.12', mpi: 'mpich' }
          - { os: macos-latest, python: '3.12', mpi: 'openmpi' }
          - { os: macos-latest, python: '3.12', mpi: 'mpich' }
          - { os: windows-latest, python: '3.12', mpi: 'msmpi' }

    name: ${{ matrix.os }}.${{ matrix.mpi }}.python-${{ matrix.python }}
    runs-on: ${{ matrix.os }}
    env:
      CC: ${{ matrix.CC }}
      CXX: ${{ matrix.CXX }}
    defaults:
      run:
        shell: bash -el {0}

    steps:
    - name: Checkout
      uses: actions/checkout@v5
      with:
        path: src
        fetch-depth: 2

    - name: Setup VS in shell Intel
      if: runner.os == 'Windows'
      uses: ilammy/msvc-dev-cmd@v1

    - uses: conda-incubator/setup-miniconda@v3
      with:
        activate-environment: mcxtrace
        auto-update-conda: true
        conda-remove-defaults: true
        channels: conda-forge
        python-version: ${{ matrix.python }}

    - name: Get conda dependency list
      id: conda-deps
      run: |
           ./src/devel/bin/mccode-create-conda-yml -m mcxtrace -n mcxtrace -o dependencies.yml
           cat dependencies.yml

    - name: Update conda
      id: update-conda
      run: |
           conda install mamba -y
           mamba env update --file dependencies.yml

    - name: Check versions
      id: version-checks
      run: |
           which python3
           python3 --version
           which cmake
           cmake --version
           if [ "$RUNNER_OS" != "Windows" ];
           then
             echo C compiler: $CC
             $CC --version
           else
             echo C compiler: cl.exe
             cl.exe
           fi

    - name: Configure build and install mcxtrace
      id: mcxtrace-install
      run: |
           ./src/devel/bin/mccode-build-conda -m mcxtrace -s $PWD/src -b $PWD/build_mcxtrace

    - name: Post install openmpi hacks macOS
      id: post-install-openmpi-hacks-macOS
      if: runner.os == 'macOS' 
      run: |
             if [ "${{ matrix.mpi }}" == "openmpi" ]; then
               sed -i.bak 's+mpirun+mpirun\ -mca\ regx\ naive\ --verbose\ --mca\ btl_tcp_if_include\ lo0+g' ${CONDA_PREFIX}/share/mcxtrace/tools/Python/mccodelib/mccode_config.json
             fi

    # Start of tests
    - name: Launch RNG test instrument
      id: RNG-test
      run: |
           set -e
           set -u
           set -x
           export MD5SUM="md5sum"
           if [ "$RUNNER_OS" == "macOS" ];
           then
             export MD5SUM="md5"
           fi
           if [ "$RUNNER_OS" == "Windows" ];
           then
             export SUFFIX=".bat"
           else
            export SUFFIX=""
           fi
           test -f ${CONDA_PREFIX}/bin/mcxtrace
           mcxtrace --version
           mxtest${SUFFIX} --instr=Test_RNG_rand01 --testdir=run_singletests --suffix=${{ matrix.mpi }}
           export SUM=`find run_singletests -name rngout.dat | xargs -n1 grep -v \# | ${MD5SUM} | cut -f1 -d\ `
           export EXPECTED="f192ce4609e2225bf9d42ce9c5fa5a86"
           if [ "${EXPECTED}" == "${SUM}" ];
           then
              echo RNG test success!
              true
           else
              echo RNG test failure!
              false
           fi

    - name: Launch JJ_SAXS instrument
      id: JJ_SAXS
      run: |
           set -e
           set -u
           set -x
           if [ "$RUNNER_OS" == "Windows" ];
           then
             export SUFFIX=".bat --permissive"
           else
            export SUFFIX=""
           fi
           test -f ${CONDA_PREFIX}/bin/mcxtrace
           mcxtrace --version
           mxtest${SUFFIX} --instr=JJ_SAXS --testdir=run_singletests --suffix=${{ matrix.mpi }}
           mxtest${SUFFIX} --instr=JJ_SAXS --mpi=2 --testdir=run_singletests --suffix=${{ matrix.mpi }}

    - name: Launch ESRF_BM29 instrument
      id: ESRF_BM29
      run: |
           set -e
           set -u
           set -x
           if [ "$RUNNER_OS" == "Windows" ];
           then
             export SUFFIX=".bat"
           else
            export SUFFIX=""
           fi
           test -f ${CONDA_PREFIX}/bin/mcxtrace
           mcxtrace --version
           mxtest${SUFFIX} --instr=ESRF_BM29 --testdir=run_singletests --suffix=${{ matrix.mpi }}
           mxtest${SUFFIX} --instr=ESRF_BM29 --mpi=2 --testdir=run_singletests --suffix=${{ matrix.mpi }}

    - name: Launch MCPL test instrument
      id: mcpl-test
      run: |
           set -e
           set -u
           set -x
           if [ "$RUNNER_OS" == "Windows" ];
           then
             export SUFFIX=".bat"
           else
            export SUFFIX=""
           fi
           test -f ${CONDA_PREFIX}/bin/mcxtrace
           mcxtrace --version
           mxtest${SUFFIX} --instr=Test_MCPL_input --testdir=run_singletests --suffix=${{ matrix.mpi }}
           mxtest${SUFFIX} --instr=Test_MCPL_output --testdir=run_singletests --suffix=${{ matrix.mpi }}
           mxtest${SUFFIX} --instr=Test_MCPL_input --mpi=2 --testdir=run_singletests --suffix=${{ matrix.mpi }}
           mxtest${SUFFIX} --instr=Test_MCPL_output --mpi=2 --testdir=run_singletests --suffix=${{ matrix.mpi }}

    - name: Launch Absorption test instrument
      id: Absorption-test
      run: |
           set -e
           set -u
           set -x
           if [ "$RUNNER_OS" == "Windows" ];
           then
             export SUFFIX=".bat"
           else
            export SUFFIX=""
           fi
           test -f ${CONDA_PREFIX}/bin/mcxtrace
           mcxtrace --version
           mxtest${SUFFIX} --instr=Test_Absorption --testdir=run_singletests --suffix=${{ matrix.mpi }}
           mxtest${SUFFIX} --instr=Test_Absorption --mpi=2 --testdir=run_singletests --suffix=${{ matrix.mpi }}

    - name: Check for modified instruments
      id: instr-test
      run: |
           set -e
           set -u
           set -x
           export MCXTRACE_EXECUTABLE="mcxtrace"
           export MXRUN_EXECUTABLE="mxrun"
           export MXTEST_EXECUTABLE="mxtest"
           export PERMISSIVE=" "
           export PATH=${PATH}:${PWD}/install_mcxtrace/bin/:${PWD}/install_mcxtrace/mcxtrace/3.99.99/bin/
           # Check if any instr files were modified during last commit
           cd src
           export CHANGEDCOMPS=`git diff --name-only HEAD HEAD~1| grep \.comp\$ | grep mcxtrace-comps | xargs -n1 basename | sed s/\.comp//g | xargs echo`
           export NUMCHANGEDCOMPS=`git diff --name-only HEAD HEAD~1|grep \.comp\$ | grep mcxtrace-comps | wc -l | xargs echo`
           cd -
           if [ "$NUMCHANGEDCOMPS" != "0" ];
           then
               for comp in $CHANGEDCOMPS;
               do
                 echo Finding tests including component $comp
                 NUMMATCH=`find src/mcxtrace-comps -name \*.instr -exec grep -H ${comp} \{\} \; | cut -f1 -d: | sort | uniq | wc -l`
                 if [ "$NUMMATCH" -gt "0" ];
                 then
                   if [ "$RUNNER_OS" != "Windows" ]; then
                     mxtest --mpi=2 --testdir run_${comp} --comp=${comp} --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE --verbose
                 else
                     mxtest.bat --mpi=2 --testdir run_${comp} --comp=${comp} --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE --verbose
                 fi
             else
                   echo No matching tests found
             fi
               done
           fi
           cd src
           export RUNALL="NO"
           export CHANGEDINSTR=`git diff --name-only HEAD HEAD~1| grep \.instr\$ | grep mcxtrace-comps | xargs -n1 basename | sed s/\.instr//g | xargs echo`
           export CHANGEDINSTR=`echo $CHANGEDINSTR | xargs -n1 echo | sort | uniq | xargs echo | sed s/\ /,/g`
           export NUMCHANGEDINSTR=`git diff --name-only HEAD HEAD~1|grep \.instr\$ | grep mcxtrace-comps | wc -l | xargs echo`
           echo ----
           echo $NUMCHANGEDCOMPS components and $NUMCHANGEDINSTR instruments were changed, resulting in this list:
           echo $CHANGEDINSTR
           echo ----
           cd -
           if [ "$NUMCHANGEDINSTR" -gt "20" ];
           then
             export RUNALL="YES"
           fi
           if [ "$NUMCHANGEDINSTR" != "0" ];
           then
             if [ "$RUNALL" == "NO" ];
             then
               export SCOPE="--instr=$CHANGEDINSTR"
             else
               export SCOPE=" "
             fi
             mkdir run_mxtest && cd run_mxtest
             if [ "$RUNNER_OS" != "Windows" ]; then
               mxtest --mpi=2 --testdir $PWD $SCOPE --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE
               mxviewtest --nobrowse $PWD
             else
               mxtest.bat --mpi=2 --testdir $PWD $SCOPE --suffix=CHANGES_${{ matrix.mpi }} $PERMISSIVE
               mxviewtest.bat --nobrowse $PWD
             fi
           fi

    - name: 'Tar output files'
      id: tar-package
      if: always()
      run: |
           set -e
           set -u
           set -x
           # Clear out binaries from sim dir and tar up artifact
           ls | grep run_ | xargs -n1 ./src/devel/bin/mccode-simdir-cleanfiles -d
           tar cvfz mcxtrace-${{ matrix.os }}.${{ matrix.mpi }}.python-${{ matrix.python }}_output.tgz run_*

    - name: 'Upload Artifact'
      id: tar-upload
      uses: actions/upload-artifact@v4
      if: always()
      with:
        name: mcxtrace-artefacts-${{ matrix.os }}.${{ matrix.mpi }}.python-${{ matrix.python }}
        path: "mcxtrace-${{ matrix.os }}.${{ matrix.mpi }}.python-${{ matrix.python }}_output.tgz"

    - name: Setup tmate session for manual debugging
      uses: mxschmitt/action-tmate@v3
      if: always() && (inputs.manual-debugging == true)
      with:
        limit-access-to-actor: true