.gitlab-ci_templates.yml

# Some useful templates:
# manual-start: rules for which pipelines require a starter job
# compile-jobs: rules for when to run compile jobs
# test-jobs: rules for when to run test jobs

.manual-start:
  rules:
    # not on master
    - if: '$CI_PROJECT_PATH == "Molcas/OpenMolcas" && $CI_COMMIT_REF_NAME == "master"'
      when: never
    # not if start requested or special user
    - if: '$START_JOBS == "true" || $GITLAB_USER_NAME == "MargePT2"'
      when: never
    # branches
    - if: '$CI_PIPELINE_SOURCE == "push"'
      when: manual

.compile-jobs:
  rules:
    # merge requests
    - if: '$CI_PIPELINE_SOURCE == "merge_request_event" || $UPSTREAM_SOURCE == "merge_request_event"'
      when: on_success
    # not on tags
    - if: '$CI_COMMIT_TAG'
      when: never
    # not on master
    - if: '$CI_PROJECT_PATH == "Molcas/OpenMolcas" && $CI_COMMIT_REF_NAME == "master"'
      when: never
    # api, trigger, web
    - if: '$CI_PIPELINE_SOURCE =~ "^(api|trigger|web)$" || $UPSTREAM_SOURCE =~ "^(api|trigger|web)$"'
      when: on_success
    # branches
    - if: '$CI_PIPELINE_SOURCE == "push" || $UPSTREAM_SOURCE == "push"'
      when: on_success

.test-jobs:
  rules:
    # merge requests
    - if: '$CI_PIPELINE_SOURCE == "merge_request_event" || $UPSTREAM_SOURCE == "merge_request_event"'
      when: on_success
    # not on master
    - if: '$CI_PROJECT_PATH == "Molcas/OpenMolcas" && $CI_COMMIT_REF_NAME == "master"'
      when: never
    # api, trigger, web
    - if: '$CI_PIPELINE_SOURCE =~ "^(api|trigger|web)$" || $UPSTREAM_SOURCE =~ "^(api|trigger|web)$"'
      when: on_success
    # manual request on push
    - if: '($CI_PIPELINE_SOURCE == "push" || $UPSTREAM_SOURCE == "push") && $TEST_JOBS == "true"'
      when: on_success
    # dev/external branch
    - if: '($CI_PIPELINE_SOURCE == "push" && $CI_COMMIT_REF_NAME == "dev/external") || ($UPSTREAM_SOURCE == "push" && $UPSTREAM_REF_NAME == "dev/external")'
      when: on_success

# Define templates for "sub-jobs"
# - compile: compile OpenMolcas with CMake
# - run-tests: run the verification suite

.compile:
  stage: build
  interruptible: true
  script:
    # special pre-script that may be needed in some installations
    # (not using before_script because it would be overwritten)
    - |
      if [ -n "${pre_compile_script}" ] ; then
        eval "${pre_compile_script}"
      fi
    # change into the cloned subdirectory if necessary
    - |
      if [ -n "${CLONED_DIR}" ] ; then
        cd ${CLONED_DIR}
      fi
    # get submodules
    - |
      if [ -z "${submodules}" ] ; then export submodules="External/lapack" ; fi
      for s in ${submodules} ; do
        git submodule update --init ${s}
      done
    - mkdir build
    - cd build
    - |
      if [ -z "${make}" ] ; then export make="make"; fi
    # save the CMake configuration from a variable and add some default settings
    - |
      echo "${cache_file}" > flags.cmake
      if [ -n "${install_path}" ] ; then
        echo 'set (CMAKE_INSTALL_PREFIX "$ENV{install_path}" CACHE PATH "Location where OpenMolcas will be installed")' >> flags.cmake
      else
        export install_path="/opt/OpenMolcas"
      fi
      echo 'set (INSTALL_TESTS "ON" CACHE PATH "Install the test files and verify script.")' >> flags.cmake
      # ensure a more portable Libxc build
      echo 'set (Libxc_EXTRA_CMakeArgs "-DENABLE_XHOST=OFF;-DENABLE_GENERIC=ON" CACHE STRING "extra Libxc args")' >> flags.cmake
    - cmake -C flags.cmake ..
    - |
      if [ -n "${pre_make_script}" ] ; then
        eval "${pre_make_script}"
      fi
    - ${make} all
    - ${make} test
    - ${make} install
    - cd ${install_path}
    - ./pymolcas verify --keep 000
    # Fetch timing data for the tests (done here to ensure all test jobs use the same data)
    - |
      url="https://gitlab.com/api/v4/projects/Molcas%2FAux%2FReports/jobs/artifacts/main/raw"
      curl -f "${url}/${CI_JOB_NAME/build:/test_}.timest?job=report" -o timing.data || true
  after_script:
    - |
      if [ -z "${install_path}" ] ; then export install_path="/opt/OpenMolcas"; fi
    - mv ${install_path} install_dir
  artifacts:
    paths:
      - install_dir
    expire_in: 1 day
    when: always
  rules: !reference [.compile-jobs, rules]
  needs:
    - !reference [.use-clone]

.run-tests:
  stage: test
  interruptible: true
  script:
    # special pre-script that may be needed in some installations
    # (not using before_script because it would be overwritten)
    - |
      if [ -n "${pre_run_script}" ] ; then
        eval "${pre_run_script}"
      fi
    - |
      if [ -z "${install_path}" ] ; then export install_path="/opt/OpenMolcas"; fi
    - mv install_dir ${install_path}
    - cd ${install_path}
    - export PROJECT_DIR=${CI_PROJECT_DIR}/${CLONED_DIR}
    - export TINKER=${CI_PROJECT_DIR}/build/tinker/bin
    # default if no tests specified is .all
    - |
      if [ -z "${tests}" ] ; then export tests=".all" ; fi
    # run only a subset of the tests if specified
    - |
      if ( ! which python && which python3 ) ; then
        sed -i -e 's/env python/env python3/' ${PROJECT_DIR}/Tools/verify/split_tests.py
        sed -i -e 's/env python/env python3/' ${PROJECT_DIR}/Tools/verify/get_keywords.py
      fi
      if [ -n "${CI_NODE_INDEX}" ] ; then
        cp timing.data ${PROJECT_DIR}/Tools/verify/ || true
        ./pymolcas verify --flatlist ${tests} > filelist
        ${PROJECT_DIR}/Tools/verify/split_tests.py filelist ${CI_NODE_TOTAL} ${CI_NODE_INDEX} > fl
        test_this="--fromfile fl"
      else
        test_this=${tests}
      fi
      ./pymolcas verify -j 0 --status --timest --postproc "${PROJECT_DIR}/Tools/verify/get_keywords.py \$project.out keylist" ${test_this}
  after_script:
    - |
      if [ -z "${install_path}" ] ; then export install_path="/opt/OpenMolcas"; fi
    - |
      cp -L ${install_path}/test/result result
      cp -L ${install_path}/test/result result_${CI_JOB_NAME_SLUG}
      cp -Lr ${install_path}/test/failed failed
      cp -L ${install_path}/test/tmp/keylist keylist
      cp -L ${install_path}/test/timing.data timest
  artifacts:
    paths:
      - result
      - result_${CI_JOB_NAME_SLUG}
      - failed/
      - keylist
      - timest
    expire_in: 1 month
    when: always
  rules: !reference [.test-jobs, rules]