admin/gitlab-ci/gromacs.gitlab-ci.yml

   1 # Build, test, and install variously configured GROMACS installations.
   2
   3 # Initial build that always needs to pass before follow-up stages run
   4 simple-build:
   5   extends:
   6     - .use-ccache
   7     - .variables:default
   8     - .use-gcc7
   9   stage: pre-build
  10   variables:
  11     KUBERNETES_CPU_LIMIT: 8
  12     KUBERNETES_CPU_REQUEST: 4
  13     KUBERNETES_MEMORY_LIMIT: 8Gi
  14     CMAKE_COMPILER_SCRIPT: ""
  15     CMAKE_EXTRA_OPTIONS: ""
  16     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=None"
  17     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  18     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  19     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  20     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  21     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
  22     BUILD_DIR: simple-build
  23   only:
  24     refs:
  25       - web
  26       - pushes
  27       - schedules
  28       - merge_requests
  29   except:
  30     variables:
  31       - $GROMACS_RELEASE
  32   script:
  33     - echo $CMAKE_COMPILER_SCRIPT
  34     - echo $CMAKE_EXTRA_OPTIONS
  35     - echo $CMAKE_SIMD_OPTIONS
  36     - echo $CMAKE_GPU_OPTIONS
  37     - echo $CMAKE_MPI_OPTIONS
  38     - echo $CMAKE_PRECISION_OPTIONS
  39     - echo $CMAKE_BUILD_TYPE_OPTIONS
  40     - echo $CMAKE_GMXAPI_OPTIONS
  41     - if [[ -d $BUILD_DIR ]] ; then
  42       echo "Cleaning up build directory" ;
  43       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
  44       else
  45       echo "Preparing new build directory" ;
  46       mkdir $BUILD_DIR ;
  47       fi
  48     - cd $BUILD_DIR
  49     - cmake ..
  50       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
  51       $CMAKE_COMPILER_SCRIPT
  52       $CMAKE_EXTRA_OPTIONS
  53       $CMAKE_SIMD_OPTIONS
  54       $CMAKE_MPI_OPTIONS
  55       $CMAKE_PRECISION_OPTIONS
  56       $CMAKE_BUILD_TYPE_OPTIONS
  57       $CMAKE_GPU_OPTIONS
  58       $CMAKE_GMXAPI_OPTIONS
  59       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
  60       2>&1 | tee cmakeLog.log
  61     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
  62     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
  63     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
  64     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
  65     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
  66       | grep -v "CMake" | tee buildErrors.log || true
  67     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
  68     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
  69     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
  70     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
  71     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
  72       ctestLog.log | tee ctestErrors.log
  73     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
  74     - if [ -s ctestErrors.log ] ; then
  75       echo "Error during running ctest";
  76       exit 1;
  77       fi
  78     - cd ..
  79   artifacts:
  80     reports:
  81       junit: $BUILD_DIR/JUnitTestResults.xml
  82     paths:
  83       - $BUILD_DIR/*log
  84     when: always
  85     expire_in: 1 week
  86
  87 # Jobs running in first pre-build stage
  88
  89 .gromacs:base:configure:
  90   extends:
  91     - .variables:default
  92   cache: {}
  93   stage: configure-build
  94   only:
  95     refs:
  96       - web
  97       - pushes
  98       - schedules
  99       - merge_requests
 100   variables:
 101     KUBERNETES_CPU_LIMIT: 1
 102     KUBERNETES_CPU_REQUEST: 1
 103     KUBERNETES_MEMORY_LIMIT: 2Gi
 104     CMAKE_COMPILER_SCRIPT: ""
 105     CMAKE_EXTRA_OPTIONS: ""
 106     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
 107     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 108     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 109     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
 110     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 111   script:
 112     - echo $CMAKE_COMPILER_SCRIPT
 113     - echo $CMAKE_EXTRA_OPTIONS
 114     - echo $CMAKE_SIMD_OPTIONS
 115     - echo $CMAKE_GPU_OPTIONS
 116     - echo $CMAKE_MPI_OPTIONS
 117     - echo $CMAKE_PRECISION_OPTIONS
 118     - echo $CMAKE_BUILD_TYPE_OPTIONS
 119     - echo $CMAKE_GMXAPI_OPTIONS
 120     - if [[ -d $BUILD_DIR ]] ; then
 121       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
 122       else
 123       echo "Preparing new build directory" ;
 124       mkdir $BUILD_DIR ;
 125       fi
 126     - cd $BUILD_DIR
 127     - cmake ..
 128       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 129       $CMAKE_COMPILER_SCRIPT
 130       $CMAKE_EXTRA_OPTIONS
 131       $CMAKE_SIMD_OPTIONS
 132       $CMAKE_MPI_OPTIONS
 133       $CMAKE_PRECISION_OPTIONS
 134       $CMAKE_BUILD_TYPE_OPTIONS
 135       $CMAKE_GPU_OPTIONS
 136       $CMAKE_GMXAPI_OPTIONS
 137       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 138       2>&1 | tee cmakeLog.log
 139     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 140     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 141     - cd ..
 142   artifacts:
 143     when: always
 144     paths:
 145       - $BUILD_DIR
 146
 147 .gromacs:base:release:configure:
 148   extends:
 149     - .variables:default
 150   cache: {}
 151   stage: release-configure
 152   variables:
 153     KUBERNETES_CPU_LIMIT: 1
 154     KUBERNETES_CPU_REQUEST: 1
 155     KUBERNETES_MEMORY_LIMIT: 2Gi
 156     CMAKE_COMPILER_SCRIPT: ""
 157     CMAKE_EXTRA_OPTIONS: ""
 158     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
 159     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 160     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 161     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 162     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 163     RELEASE_BUILD_DIR: release-builds
 164     RELEASE_SOURCE: release-source-from-tarball
 165     RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
 166   only:
 167     refs:
 168       - web
 169       - schedules
 170       - triggers
 171     variables:
 172       - $GROMACS_RELEASE
 173   script:
 174     - VERSION=`cat version.json |
 175       python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
 176     - if [[ $GROMACS_RELEASE != "true" ]] ; then
 177       VERSION=$VERSION-dev ;
 178       fi
 179     - SOURCENAME=gromacs-$VERSION
 180     - SOURCETARBALL=$SOURCENAME.tar.gz
 181     - REGTESTNAME=regressiontests-$VERSION
 182     - REGTESTTARBALL=$REGTESTNAME.tar.gz
 183     - echo "$SOURCETARBALL"
 184     - echo "$REGTESTTARBALL"
 185     - RELEASE_TARBALLS=release-tarballs
 186     - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
 187     - mv $SOURCETARBALL $RELEASE_TARBALLS
 188     - mv $REGTESTTARBALL $RELEASE_TARBALLS
 189     - cd $RELEASE_TARBALLS
 190     # We rename the source and regressiontest directories
 191     # to have names for them that don't change for different versions.
 192     - tar -xf $SOURCETARBALL
 193     - mv $SOURCENAME ../$RELEASE_SOURCE
 194     - tar -xf $REGTESTTARBALL
 195     - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
 196     - rm $SOURCETARBALL $REGTESTTARBALL
 197     - cd ..
 198     - echo $CMAKE_COMPILER_SCRIPT
 199     - echo $CMAKE_EXTRA_OPTIONS
 200     - echo $CMAKE_SIMD_OPTIONS
 201     - echo $CMAKE_GPU_OPTIONS
 202     - echo $CMAKE_MPI_OPTIONS
 203     - echo $CMAKE_PRECISION_OPTIONS
 204     - echo $CMAKE_BUILD_TYPE_OPTIONS
 205     - echo $CMAKE_GMXAPI_OPTIONS
 206     - if [[ -d $RELEASE_BUILD_DIR ]] ; then
 207       echo "Cleaning up build directory" ;
 208       rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
 209       else
 210       echo "Preparing new build directory" ;
 211       mkdir $RELEASE_BUILD_DIR ;
 212       fi
 213     - cd $RELEASE_BUILD_DIR
 214     - cmake ../$RELEASE_SOURCE/
 215       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 216       $CMAKE_COMPILER_SCRIPT
 217       $CMAKE_EXTRA_OPTIONS
 218       $CMAKE_SIMD_OPTIONS
 219       $CMAKE_MPI_OPTIONS
 220       $CMAKE_PRECISION_OPTIONS
 221       $CMAKE_BUILD_TYPE_OPTIONS
 222       $CMAKE_GPU_OPTIONS
 223       $CMAKE_GMXAPI_OPTIONS
 224       "-DREGRESSIONTEST_PATH=../$RELEASE_REGRESSIONTESTS"
 225       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 226       2>&1 | tee cmakeLog.log
 227     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 228     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 229     - cd ..
 230   artifacts:
 231     when: always
 232     paths:
 233       - $RELEASE_BUILD_DIR
 234       - $RELEASE_REGRESSIONTESTS
 235       - $RELEASE_SOURCE
 236
 237 # Templates for configuration stage
 238
 239 gromacs:gcc-7:configure:
 240   extends:
 241     - .gromacs:base:configure
 242     - .use-gcc7
 243   needs:
 244     - job: simple-build
 245       artifacts: false
 246   except:
 247     variables:
 248       - $GROMACS_RELEASE
 249
 250 gromacs:gcc-7:release:configure:
 251   extends:
 252     - .gromacs:base:release:configure
 253     - .use-gcc7
 254   cache: {}
 255   variables:
 256     RELEASE_BUILD_DIR: release-builds-gcc
 257   only:
 258     refs:
 259       - web
 260       - schedules
 261       - triggers
 262     variables:
 263       - $GROMACS_RELEASE
 264   dependencies:
 265     - archive:package
 266     - regressiontests:package
 267     - prepare-release-version
 268
 269 gromacs:gcc-7-simd-sse41:configure:
 270   extends:
 271     - .gromacs:base:configure
 272     - .use-gcc7
 273   needs:
 274     - job: simple-build
 275       artifacts: false
 276   variables:
 277     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 278   except:
 279     variables:
 280       - $GROMACS_RELEASE
 281
 282 gromacs:gcc-7-double:configure:
 283   extends:
 284     - .gromacs:base:configure
 285     - .use-gcc7
 286   needs:
 287     - job: simple-build
 288       artifacts: false
 289   variables:
 290     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 291   except:
 292     variables:
 293       - $GROMACS_RELEASE
 294
 295 gromacs:gcc-7-double:release:configure:
 296   extends:
 297     - .gromacs:base:release:configure
 298     - .use-gcc7
 299   cache: {}
 300   variables:
 301     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 302     RELEASE_BUILD_DIR: release-builds-gcc
 303   only:
 304     refs:
 305       - web
 306       - schedules
 307       - triggers
 308     variables:
 309       - $GROMACS_RELEASE
 310   dependencies:
 311     - archive:package
 312     - regressiontests:package
 313     - prepare-release-version
 314
 315 gromacs:gcc-8:configure:
 316   extends:
 317     - .gromacs:base:configure
 318     - .use-gcc8
 319   needs:
 320     - job: simple-build
 321       artifacts: false
 322   except:
 323     variables:
 324       - $GROMACS_RELEASE
 325
 326 gromacs:gcc-8:release:configure:
 327   extends:
 328     - .gromacs:base:release:configure
 329     - .use-gcc8
 330   cache: {}
 331   variables:
 332     RELEASE_BUILD_DIR: release-builds-gcc
 333   only:
 334     refs:
 335       - web
 336       - schedules
 337       - triggers
 338     variables:
 339       - $GROMACS_RELEASE
 340   dependencies:
 341     - archive:package
 342     - regressiontests:package
 343     - prepare-release-version
 344
 345 gromacs:gcc-8-cuda-10.2:configure:
 346   extends:
 347     - .gromacs:base:configure
 348     - .use-cuda
 349     - .use-gcc8:cuda-10.2
 350   variables:
 351     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 352   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 353   needs:
 354     - job: simple-build
 355       artifacts: false
 356   except:
 357     variables:
 358       - $GROMACS_RELEASE
 359
 360 # For version of clang before 7, we need to always provide the full version
 361 # Use something like this instead in the download script:
 362 # APT_COMPILER_VERSION=$(($COMPILER_MAJOR_VERSION < 7 ? "${COMPILER_MAJOR_VERSION}.0" : $COMPILER_MAJOR_VERSION))
 363 gromacs:clang-6:configure:
 364   extends:
 365     - .gromacs:base:configure
 366     - .use-clang6
 367   needs:
 368     - job: simple-build
 369       artifacts: false
 370   variables:
 371     COMPILER_MAJOR_VERSION: "6.0"
 372     CMAKE_MPI_OPTIONS: -DGMX_OPENMP=OFF
 373   except:
 374     variables:
 375       - $GROMACS_RELEASE
 376
 377 gromacs:clang-7:configure:
 378   extends:
 379     - .gromacs:base:configure
 380     - .use-clang7
 381   needs:
 382     - job: simple-build
 383       artifacts: false
 384   except:
 385     variables:
 386       - $GROMACS_RELEASE
 387
 388 gromacs:clang-7:release:configure:
 389   extends:
 390     - .gromacs:base:release:configure
 391     - .use-clang7
 392   cache: {}
 393   variables:
 394     RELEASE_BUILD_DIR: release-builds-clang
 395   only:
 396     refs:
 397       - web
 398       - schedules
 399       - triggers
 400     variables:
 401       - $GROMACS_RELEASE
 402   dependencies:
 403     - archive:package
 404     - regressiontests:package
 405     - prepare-release-version
 406
 407 gromacs:clang-8:configure:
 408   extends:
 409     - .gromacs:base:configure
 410     - .use-clang8
 411   needs:
 412     - job: simple-build
 413       artifacts: false
 414   except:
 415     variables:
 416       - $GROMACS_RELEASE
 417
 418 gromacs:clang-8:release:configure:
 419   extends:
 420     - .gromacs:base:release:configure
 421     - .use-clang8
 422   cache: {}
 423   variables:
 424     RELEASE_BUILD_DIR: release-builds-clang
 425   only:
 426     refs:
 427       - web
 428       - schedules
 429       - triggers
 430     variables:
 431       - $GROMACS_RELEASE
 432   dependencies:
 433     - archive:package
 434     - regressiontests:package
 435     - prepare-release-version
 436
 437 # Jobs running during build stage
 438
 439 .gromacs:base:build:
 440   # Dockerfiles are from dockerhub, user eriklindahl
 441   # image in admin/dockerimages/ci-docs-py27
 442   stage: build
 443   only:
 444     refs:
 445       - web
 446       - pushes
 447       - schedules
 448       - merge_requests
 449   script:
 450     - cd $BUILD_DIR
 451     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
 452     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
 453     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 454       | grep -v "CMake" | tee buildErrors.log || true
 455     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 456     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
 457     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 458     - cd ..
 459   artifacts:
 460     when: always
 461     paths:
 462       - $BUILD_DIR
 463       - $INSTALL_DIR/
 464
 465 gromacs:gcc-7:build:
 466   extends:
 467     - .gromacs:base:build
 468     - .use-ccache
 469     - .variables:default
 470     - .use-gcc7
 471   needs:
 472     - job: simple-build
 473       artifacts: false
 474     - job: gromacs:gcc-7:configure
 475       artifacts: true
 476   except:
 477     variables:
 478       - $GROMACS_RELEASE
 479
 480 gromacs:gcc-7:release:build:
 481   extends:
 482     - .gromacs:base:build
 483     - .use-ccache
 484     - .variables:default
 485     - .use-gcc7
 486   stage: release-build
 487   variables:
 488     BUILD_DIR: release-builds-gcc
 489   needs:
 490     - job: gromacs:gcc-7:release:configure
 491       artifacts: true
 492   only:
 493     refs:
 494       - web
 495       - schedules
 496       - triggers
 497     variables:
 498       - $GROMACS_RELEASE
 499
 500 gromacs:gcc-7-simd-sse41:build:
 501   extends:
 502     - .gromacs:base:build
 503     - .use-ccache
 504     - .variables:default
 505     - .use-gcc7
 506   needs:
 507     - job: simple-build
 508       artifacts: false
 509     - job: gromacs:gcc-7-simd-sse41:configure
 510       artifacts: true
 511   except:
 512     variables:
 513       - $GROMACS_RELEASE
 514
 515 gromacs:gcc-7-double:build:
 516   extends:
 517     - .gromacs:base:build
 518     - .use-ccache
 519     - .variables:default
 520     - .use-gcc7
 521   needs:
 522     - job: simple-build
 523       artifacts: false
 524     - job: gromacs:gcc-7-double:configure
 525       artifacts: true
 526   except:
 527     variables:
 528       - $GROMACS_RELEASE
 529
 530 gromacs:gcc-7-double:release:build:
 531   extends:
 532     - .gromacs:base:build
 533     - .use-ccache
 534     - .variables:default
 535     - .use-gcc7
 536   stage: release-build
 537   variables:
 538     BUILD_DIR: release-builds-gcc
 539   needs:
 540     - job: gromacs:gcc-7-double:release:configure
 541       artifacts: true
 542   only:
 543     refs:
 544       - web
 545       - schedules
 546       - triggers
 547     variables:
 548       - $GROMACS_RELEASE
 549
 550 gromacs:gcc-8:build:
 551   extends:
 552     - .gromacs:base:build
 553     - .use-ccache
 554     - .variables:default
 555     - .use-gcc8
 556   needs:
 557     - job: simple-build
 558       artifacts: false
 559     - job: gromacs:gcc-8:configure
 560       artifacts: true
 561   except:
 562     variables:
 563       - $GROMACS_RELEASE
 564
 565 gromacs:gcc-8:release:build:
 566   extends:
 567     - .gromacs:base:build
 568     - .use-ccache
 569     - .variables:default
 570     - .use-gcc8
 571   stage: release-build
 572   variables:
 573     BUILD_DIR: release-builds-gcc
 574   needs:
 575     - job: gromacs:gcc-8:release:configure
 576       artifacts: true
 577   only:
 578     refs:
 579       - web
 580       - schedules
 581       - triggers
 582     variables:
 583       - $GROMACS_RELEASE
 584
 585 gromacs:gcc-8-cuda-10.2:build:
 586   extends:
 587     - .gromacs:base:build
 588     - .use-ccache
 589     - .variables:default
 590     - .use-cuda
 591     - .use-gcc8:cuda-10.2
 592   variables:
 593     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 594   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 595   needs:
 596     - job: simple-build
 597       artifacts: false
 598     - job: gromacs:gcc-8-cuda-10.2:configure
 599       artifacts: true
 600   except:
 601     variables:
 602       - $GROMACS_RELEASE
 603
 604 gromacs:clang-6:build:
 605   extends:
 606     - .gromacs:base:build
 607     - .use-ccache
 608     - .variables:default
 609     - .use-clang6
 610   needs:
 611     - job: simple-build
 612       artifacts: false
 613     - job: gromacs:clang-6:configure
 614       artifacts: true
 615   except:
 616     variables:
 617       - $GROMACS_RELEASE
 618
 619 gromacs:clang-7:build:
 620   extends:
 621     - .gromacs:base:build
 622     - .use-ccache
 623     - .variables:default
 624     - .use-clang7
 625   needs:
 626     - job: simple-build
 627       artifacts: false
 628     - job: gromacs:clang-7:configure
 629       artifacts: true
 630   except:
 631     variables:
 632       - $GROMACS_RELEASE
 633
 634 gromacs:clang-7:release:build:
 635   extends:
 636     - .gromacs:base:build
 637     - .use-ccache
 638     - .variables:default
 639     - .use-clang7
 640   stage: release-build
 641   variables:
 642     BUILD_DIR: release-builds-clang
 643   needs:
 644     - job: gromacs:clang-7:release:configure
 645       artifacts: true
 646   only:
 647     refs:
 648       - web
 649       - schedules
 650       - triggers
 651     variables:
 652       - $GROMACS_RELEASE
 653
 654 gromacs:clang-8:build:
 655   extends:
 656     - .gromacs:base:build
 657     - .use-ccache
 658     - .variables:default
 659     - .use-clang8
 660   needs:
 661     - job: simple-build
 662       artifacts: false
 663     - job: gromacs:clang-8:configure
 664       artifacts: true
 665   except:
 666     variables:
 667       - $GROMACS_RELEASE
 668
 669 gromacs:clang-8:release:build:
 670   extends:
 671     - .gromacs:base:build
 672     - .use-ccache
 673     - .variables:default
 674     - .use-clang8
 675   stage: release-build
 676   variables:
 677     BUILD_DIR: release-builds-clang
 678   needs:
 679     - job: gromacs:clang-8:release:configure
 680       artifacts: true
 681   only:
 682     refs:
 683       - web
 684       - schedules
 685       - triggers
 686     variables:
 687       - $GROMACS_RELEASE
 688
 689
 690 # Jobs running during test stage
 691
 692 .gromacs:base:test:
 693   variables:
 694     REGRESSIONTEST_TOTAL_RANK_NUMBER: 4
 695     REGRESSIONTEST_OMP_RANK_NUMBER: 2
 696     REGRESSIONTEST_PME_RANK_NUMBER: 1
 697     REGRESSIONTEST_MPI_RUN_COMMAND: ""
 698     REGRESSIONTEST_DOUBLE: ""
 699   stage: test
 700   retry:
 701     max: 2
 702   extends:
 703     - .variables:default
 704   only:
 705     refs:
 706       - web
 707       - pushes
 708       - schedules
 709       - merge_requests
 710   script:
 711     - cd $BUILD_DIR
 712     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
 713     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 714       ctestLog.log | tee ctestErrors.log
 715     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
 716     - if [ -s ctestErrors.log ] ; then
 717       echo "Error during running ctest";
 718       exit 1;
 719       fi
 720     - cd ..
 721     - tar xzf gmx-regressiontests.tar.gz
 722     - source $INSTALL_DIR/bin/GMXRC
 723     - cd regressiontests
 724     - echo "perl gmxtest.pl -nt $REGRESSIONTEST_TOTAL_RANK_NUMBER -ntomp $REGRESSIONTEST_OMP_RANK_NUMBER -npme $REGRESSIONTEST_PME_RANK_NUMBER $REGRESSIONTEST_DOUBLE $REGRESSIONTEST_MPI_RUN_COMMAND"
 725     - perl gmxtest.pl -nt $REGRESSIONTEST_TOTAL_RANK_NUMBER -ntomp $REGRESSIONTEST_OMP_RANK_NUMBER -npme $REGRESSIONTEST_PME_RANK_NUMBER $REGRESSIONTEST_DOUBLE $REGRESSIONTEST_MPI_RUN_COMMAND -xml all
 726   artifacts:
 727     reports:
 728       junit: $BUILD_DIR/JUnitTestResults.xml
 729     paths:
 730       - $BUILD_DIR/Testing
 731       - $BUILD_DIR/tests
 732       - regressiontests
 733     when: always
 734     expire_in: 1 week
 735
 736 gromacs:gcc-7:test:
 737   extends:
 738     - .gromacs:base:test
 739     - .use-gcc7
 740   needs:
 741     - job: simple-build
 742       artifacts: false
 743     - job: gromacs:gcc-7:build
 744     - job: regressiontests:prepare
 745   except:
 746     variables:
 747       - $GROMACS_RELEASE
 748
 749 gromacs:gcc-7:release:test:
 750   extends:
 751     - .gromacs:base:test
 752     - .use-gcc7
 753   stage: release-tests
 754   variables:
 755     BUILD_DIR: release-builds-gcc
 756   needs:
 757     - job: gromacs:gcc-7:release:configure
 758       artifacts: true
 759     - job: gromacs:gcc-7:release:build
 760       artifacts: true
 761   only:
 762     refs:
 763       - triggers
 764       - web
 765       - schedules
 766     variables:
 767       - $GROMACS_RELEASE
 768
 769 gromacs:gcc-7-simd-sse41:test:
 770   extends:
 771     - .gromacs:base:test
 772     - .use-gcc7
 773   needs:
 774     - job: simple-build
 775       artifacts: false
 776     - job: gromacs:gcc-7-simd-sse41:build
 777     - job: regressiontests:prepare
 778   except:
 779     variables:
 780       - $GROMACS_RELEASE
 781
 782 gromacs:gcc-7-double:test:
 783   extends:
 784     - .gromacs:base:test
 785     - .use-gcc7
 786   variables:
 787     REGRESSIONTEST_DOUBLE: "-double"
 788   needs:
 789     - job: simple-build
 790       artifacts: false
 791     - job: gromacs:gcc-7-double:build
 792     - job: regressiontests:prepare
 793   except:
 794     variables:
 795       - $GROMACS_RELEASE
 796
 797 gromacs:gcc-7-double:release:test:
 798   extends:
 799     - .gromacs:base:test
 800     - .use-gcc7
 801   stage: release-tests
 802   variables:
 803     BUILD_DIR: release-builds-gcc
 804   needs:
 805     - job: gromacs:gcc-7-double:release:configure
 806       artifacts: true
 807     - job: gromacs:gcc-7-double:release:build
 808       artifacts: true
 809   only:
 810     refs:
 811       - triggers
 812       - web
 813       - schedules
 814     variables:
 815       - $GROMACS_RELEASE
 816
 817 gromacs:gcc-8:test:
 818   extends:
 819     - .gromacs:base:test
 820     - .use-gcc8
 821   needs:
 822     - job: simple-build
 823       artifacts: false
 824     - job: gromacs:gcc-8:build
 825     - job: regressiontests:prepare
 826   except:
 827     variables:
 828       - $GROMACS_RELEASE
 829
 830 gromacs:gcc-8:release:test:
 831   extends:
 832     - .gromacs:base:test
 833     - .use-gcc8
 834   stage: release-tests
 835   variables:
 836     BUILD_DIR: release-builds-gcc
 837   needs:
 838     - job: gromacs:gcc-8:release:configure
 839       artifacts: true
 840     - job: gromacs:gcc-8:release:build
 841       artifacts: true
 842   only:
 843     refs:
 844       - triggers
 845       - web
 846       - schedules
 847     variables:
 848       - $GROMACS_RELEASE
 849
 850 gromacs:gcc-8-cuda-10.2:test:
 851   variables:
 852     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 853     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 854     REGRESSIONTEST_PME_RANK_NUMBER: 0
 855     REGRESSIONTEST_TOTAL_RANK_NUMBER: 2
 856     REGRESSIONTEST_OMP_RANK_NUMBER: 1
 857     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 858   # TODO: Enable GMX_PYTHON_PACKAGE when dependencies are in Docker image.
 859   extends:
 860     - .gromacs:base:test
 861     - .use-cuda
 862     - .use-gcc8:cuda-10.2
 863   needs:
 864     - job: simple-build
 865       artifacts: false
 866     - job: gromacs:gcc-8-cuda-10.2:build
 867     - job: regressiontests:prepare
 868   except:
 869     variables:
 870       - $GROMACS_RELEASE
 871
 872 gromacs:clang-6:test:
 873   extends:
 874     - .gromacs:base:test
 875     - .use-clang6
 876   variables:
 877     REGRESSIONTEST_OMP_RANK_NUMBER: 0
 878   needs:
 879     - job: simple-build
 880       artifacts: false
 881     - job: gromacs:clang-6:build
 882     - job: regressiontests:prepare
 883   except:
 884     variables:
 885       - $GROMACS_RELEASE
 886
 887 gromacs:clang-7:test:
 888   extends:
 889     - .gromacs:base:test
 890     - .use-clang7
 891   needs:
 892     - job: simple-build
 893       artifacts: false
 894     - job: gromacs:clang-7:build
 895     - job: regressiontests:prepare
 896   except:
 897     variables:
 898       - $GROMACS_RELEASE
 899
 900 gromacs:clang-7:release:test:
 901   extends:
 902     - .gromacs:base:test
 903     - .use-clang7
 904   stage: release-tests
 905   variables:
 906     BUILD_DIR: release-builds-clang
 907   needs:
 908     - job: gromacs:clang-7:release:configure
 909       artifacts: true
 910     - job: gromacs:clang-7:release:build
 911       artifacts: true
 912   only:
 913     refs:
 914       - triggers
 915       - web
 916       - schedules
 917     variables:
 918       - $GROMACS_RELEASE
 919
 920 gromacs:clang-8:test:
 921   extends:
 922     - .gromacs:base:test
 923     - .use-clang8
 924   needs:
 925     - job: simple-build
 926       artifacts: false
 927     - job: gromacs:clang-8:build
 928     - job: regressiontests:prepare
 929   except:
 930     variables:
 931       - $GROMACS_RELEASE
 932
 933 gromacs:clang-8:release:test:
 934   extends:
 935     - .gromacs:base:test
 936     - .use-clang8
 937   stage: release-tests
 938   variables:
 939     BUILD_DIR: release-builds-clang
 940   needs:
 941     - job: gromacs:clang-8:release:configure
 942       artifacts: true
 943     - job: gromacs:clang-8:release:build
 944       artifacts: true
 945   only:
 946     refs:
 947       - triggers
 948       - web
 949       - schedules
 950     variables:
 951       - $GROMACS_RELEASE