admin/gitlab-ci/python-gmxapi.matrix/gmxapi-0.3-gromacs-master.gitlab-ci.yml

   1 # Test goal: Continuous integration testing for gmxapi 0.3 and client Python package.
   2 # Test intents (should change rarely and conservatively):
   3 #   OS: Ubuntu oldest supported
   4 #   GPU: unspecified
   5 #   GROMACS: newest supported
   6 #   gmxapi: gmxapi 0.3
   7 #   Scope: build, install, test
   8 # Test implementation choices (free to change as needed):
   9 #   GROMACS branch: master
  10 #   gmxapi Python package: 0.3 alpha from GROMACS master
  11 #   compiler: clang-8
  12
  13
  14 .gmxapi-0.3:clang-8:gmx2022:
  15   extends:
  16     - .variables:default
  17     - .use-clang:base
  18   image: ${CI_REGISTRY_IMAGE}/ci-ubuntu-20.04-llvm-8-cuda-11.0
  19   stage: test
  20   variables:
  21     KUBERNETES_CPU_LIMIT: 2
  22     KUBERNETES_CPU_REQUEST: 2
  23     KUBERNETES_MEMORY_LIMIT: 2Gi
  24     KUBERNETES_MEMORY_REQUEST: 2Gi
  25     PY_UNIT_TEST_XML: $CI_PROJECT_DIR/py-JUnitTestResults.xml
  26     PY_MPI_UNIT_TEST_XML: $CI_PROJECT_DIR/py-mpi-JUnitTestResults.xml
  27     PY_ACCEPTANCE_TEST_XML: $CI_PROJECT_DIR/gmxapi-acceptance-JUnitTestResults.xml
  28     PY_MPI_ACCEPTANCE_TEST_XML: $CI_PROJECT_DIR/gmxapi-acceptance-mpi-JUnitTestResults.xml
  29   script:
  30     - source $INSTALL_DIR/bin/GMXRC
  31     - source $VENVPATH/bin/activate
  32     - INSTALL_DIR=$PWD/$INSTALL_DIR OMP_NUM_THREADS=1 bash -x admin/ci-scripts/build-and-test-py-gmxapi-0.3.sh
  33   artifacts:
  34     reports:
  35       junit:
  36         - $PY_UNIT_TEST_XML
  37         - $PY_MPI_UNIT_TEST_XML
  38         - $PY_ACCEPTANCE_TEST_XML
  39         - $PY_MPI_ACCEPTANCE_TEST_XML
  40     paths:
  41       - dist/
  42     when: always
  43     expire_in: 1 week
  44   tags:
  45     - k8s-scilifelab
  46   # The dependency means we need to use the same tag restriction as upstream.
  47   needs:
  48     - job: gromacs:clang-8:build
  49       artifacts: true
  50
  51 gmxapi-0.3:clang-8:gmx2022:py-3.7.7:
  52   extends:
  53     - .gmxapi-0.3:clang-8:gmx2022
  54     - .rules:merge-requests:master
  55   variables:
  56     VENVPATH: "/root/venv/py3.7"
  57     PY_VER: "3.7.7"
  58
  59 gmxapi-0.3:clang-8:gmx2022:py-3.8.2:
  60   extends:
  61     - .gmxapi-0.3:clang-8:gmx2022
  62     - .rules:merge-requests:master
  63   variables:
  64     VENVPATH: "/root/venv/py3.8"
  65     PY_VER: "3.8.2"
  66
  67 gmxapi-0.3:clang-8:gmx2022:py-3.9.1:
  68   extends:
  69     - .gmxapi-0.3:clang-8:gmx2022
  70     - .rules:merge-requests:master
  71   variables:
  72     VENVPATH: "/root/venv/py3.9"
  73     PY_VER: "3.9.1"