# Build, test, and install variously configured GROMACS installations.
#
# This file contains job templates. Actual job configurations are inside gromacs.matrix/ directory.

.gromacs:base:configure:
  extends:
    - .variables:default
  stage: configure-build
  cache: {}
  variables:
    KUBERNETES_CPU_LIMIT: 1
    KUBERNETES_CPU_REQUEST: 1
    KUBERNETES_MEMORY_REQUEST: 2Gi
    CMAKE_COMPILER_SCRIPT: ""
    CMAKE_EXTRA_OPTIONS: ""
    CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
    CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
    CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
    CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
    CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  script:
    - bash -x admin/ci-scripts/gromacs-base-configure.sh
  artifacts:
    when: always
    paths:
      - $BUILD_DIR

.gromacs:base:release:configure:
  extends:
    - .variables:default
  stage: release-configure
  cache: {}
  variables:
    KUBERNETES_CPU_LIMIT: 1
    KUBERNETES_CPU_REQUEST: 1
    KUBERNETES_MEMORY_REQUEST: 2Gi
    CMAKE_COMPILER_SCRIPT: ""
    CMAKE_EXTRA_OPTIONS: ""
    CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AVX2_256"
    CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
    CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
    CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
    CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
    CMAKE_REGRESSIONTEST_OPTIONS: "-DREGRESSIONTEST_PATH=../\\$RELEASE_REGRESSIONTESTS"
    RELEASE_BUILD_DIR: release-builds
    RELEASE_SOURCE: release-source-from-tarball
    RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
  script:
    - CMAKE=${CMAKE:-$(which cmake)}
    - VERSION=`cat version.json |
      python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
    - if [[ $GROMACS_RELEASE != "true" ]] ; then
      VERSION=$VERSION-dev ;
      fi
    - SOURCENAME=gromacs-$VERSION
    - SOURCETARBALL=$SOURCENAME.tar.gz
    - REGTESTNAME=regressiontests-$VERSION
    - REGTESTTARBALL=$REGTESTNAME.tar.gz
    - echo "$SOURCETARBALL"
    - echo "$REGTESTTARBALL"
    - RELEASE_TARBALLS=release-tarballs
    - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
    - mv $SOURCETARBALL $RELEASE_TARBALLS
    - mv $REGTESTTARBALL $RELEASE_TARBALLS
    - cd $RELEASE_TARBALLS
    # We rename the source and regressiontest directories
    # to have names for them that don't change for different versions.
    - tar -xf $SOURCETARBALL
    - mv $SOURCENAME ../$RELEASE_SOURCE
    - tar -xf $REGTESTTARBALL
    - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
    - rm $SOURCETARBALL $REGTESTTARBALL
    - cd ..
    - echo $CMAKE_COMPILER_SCRIPT
    - echo $CMAKE_EXTRA_OPTIONS
    - echo $CMAKE_SIMD_OPTIONS
    - echo $CMAKE_GPU_OPTIONS
    - echo $CMAKE_MPI_OPTIONS
    - echo $CMAKE_PRECISION_OPTIONS
    - echo $CMAKE_BUILD_TYPE_OPTIONS
    - echo $CMAKE_GMXAPI_OPTIONS
    - if [[ -d $RELEASE_BUILD_DIR ]] ; then
      echo "Cleaning up build directory" ;
      rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
      else
      echo "Preparing new build directory" ;
      mkdir $RELEASE_BUILD_DIR ;
      fi
    - cd $RELEASE_BUILD_DIR
    - which $CMAKE
    - $CMAKE --version
    - $CMAKE ../$RELEASE_SOURCE/
      -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
      $CMAKE_COMPILER_SCRIPT
      $CMAKE_EXTRA_OPTIONS
      $CMAKE_SIMD_OPTIONS
      $CMAKE_MPI_OPTIONS
      $CMAKE_PRECISION_OPTIONS
      $CMAKE_BUILD_TYPE_OPTIONS
      $CMAKE_GPU_OPTIONS
      $CMAKE_GMXAPI_OPTIONS
      $CMAKE_REGRESSIONTEST_OPTIONS
      -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR
      2>&1 | tee cmakeLog.log
    - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
    - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
    - cd ..
  artifacts:
    when: always
    paths:
      - $RELEASE_BUILD_DIR
      - $RELEASE_REGRESSIONTESTS
      - $RELEASE_SOURCE

.gromacs:base:build:
  stage: build
  script:
    - bash -x admin/ci-scripts/gromacs-base-build.sh
  artifacts:
    when: always
    paths:
      - $BUILD_DIR
      - $INSTALL_DIR/

.gromacs:static-analyzer-build:
  stage: build
  script:
    - CMAKE=${CMAKE:-$(which cmake)}
    - cd $BUILD_DIR
    - which $CMAKE
    - $CMAKE --version
    - scan-build -o scan_html $CMAKE --build . -- -j8 2>&1 | tee buildLogFile.log
    - awk '/warning/,/warning.*generated|^$/' buildLogFile.log
      | grep -v "CMake" | tee buildErrors.log || true
    - grep "cannot be built" buildLogFile.log | tee -a buildErrors.log || true
    - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
    - cd ..
  artifacts:
    when: always
    paths:
      - $BUILD_DIR/scan_html

.gromacs:base:test:
  extends:
    - .variables:default
  stage: test
  cache: {}
  retry:
    max: 1
  variables:
    CTEST_RUN_MODE: "ExperimentalTest"
  script:
    - bash -x admin/ci-scripts/gromacs-base-test.sh
  artifacts:
    reports:
      junit: $BUILD_DIR/JUnitTestResults.xml
    paths:
      - $BUILD_DIR/Testing
      - $BUILD_DIR/tests
    when: always
    expire_in: 1 week

.gromacs:base:regressiontest:
  extends:
    - .variables:default
  variables:
    KUBERNETES_CPU_LIMIT: 4
    KUBERNETES_CPU_REQUEST: 4
    KUBERNETES_MEMORY_REQUEST: 4Gi
    REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
    REGRESSIONTEST_OMP_RANK_NUMBER: 2
    REGRESSIONTEST_PME_RANK_NUMBER: 1
    REGRESSIONTEST_MPI_RUN_COMMAND: ""
    REGRESSIONTEST_DOUBLE: ""
    REGRESSIONTEST_PARALLEL: "-nt"
  stage: test
  cache: {}
  retry:
    max: 1
  script:
    - export LSAN_OPTIONS="suppressions=$CI_PROJECT_DIR/admin/lsan-suppressions.txt:print_suppressions=0"
    - export ASAN_OPTIONS="check_initialization_order=1:detect_invalid_pointer_pairs=1:strict_init_order=true:strict_string_checks=true:detect_stack_use_after_return=true"
    # Needed to run MPI enabled code in the docker images, until we set up different users
    - export OMPI_ALLOW_RUN_AS_ROOT=1
    - export OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1
    - tar xzf gmx-regressiontests.tar.gz
    - source $INSTALL_DIR/bin/GMXRC
    - cd regressiontests
    - perl gmxtest.pl $REGRESSIONTEST_PARALLEL $REGRESSIONTEST_TOTAL_RANK_NUMBER -ntomp $REGRESSIONTEST_OMP_RANK_NUMBER -npme $REGRESSIONTEST_PME_RANK_NUMBER $REGRESSIONTEST_DOUBLE $REGRESSIONTEST_MPI_RUN_COMMAND -xml all
  artifacts:
    paths:
      - regressiontests/gmxtest.xml
    when: always
    expire_in: 1 week

include:
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8-cuda-11.0-release.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-8.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-13-mpi.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-13-release.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-12-cuda-11.4.1.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-ASAN.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-static-analyzer.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-TSAN.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.clang-UBSAN.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-coverage.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-11.0.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-7-cuda-11.0-mpi.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-cuda-11.4.1.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-cuda-11.4.1-release.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.gcc-11-release.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.hipsycl-dev.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.4.0-opencl.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.4.0-opencl-release.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.4.0-sycl.gitlab-ci.yml'
  - local: '/admin/gitlab-ci/gromacs.matrix/gromacs.oneapi-2021.4.0-sycl-nightly.gitlab-ci.yml'