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   except:
  24     variables:
  25       - $GROMACS_RELEASE
  26   script:
  27     - echo $CMAKE_COMPILER_SCRIPT
  28     - echo $CMAKE_EXTRA_OPTIONS
  29     - echo $CMAKE_SIMD_OPTIONS
  30     - echo $CMAKE_GPU_OPTIONS
  31     - echo $CMAKE_MPI_OPTIONS
  32     - echo $CMAKE_PRECISION_OPTIONS
  33     - echo $CMAKE_BUILD_TYPE_OPTIONS
  34     - echo $CMAKE_GMXAPI_OPTIONS
  35     - if [[ -d $BUILD_DIR ]] ; then
  36       echo "Cleaning up build directory" ;
  37       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
  38       else
  39       echo "Preparing new build directory" ;
  40       mkdir $BUILD_DIR ;
  41       fi
  42     - cd $BUILD_DIR
  43     - cmake ..
  44       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
  45       $CMAKE_COMPILER_SCRIPT
  46       $CMAKE_EXTRA_OPTIONS
  47       $CMAKE_SIMD_OPTIONS
  48       $CMAKE_MPI_OPTIONS
  49       $CMAKE_PRECISION_OPTIONS
  50       $CMAKE_BUILD_TYPE_OPTIONS
  51       $CMAKE_GPU_OPTIONS
  52       $CMAKE_GMXAPI_OPTIONS
  53       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
  54       2>&1 | tee cmakeLog.log
  55     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
  56     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
  57     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
  58     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
  59     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
  60       | grep -v "CMake" | tee buildErrors.log || true
  61     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
  62     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
  63     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
  64     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
  65     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
  66       ctestLog.log | tee ctestErrors.log
  67     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
  68     - if [ -s ctestErrors.log ] ; then
  69       echo "Error during running ctest";
  70       exit 1;
  71       fi
  72     - cd ..
  73   artifacts:
  74     reports:
  75       junit: $BUILD_DIR/JUnitTestResults.xml
  76     paths:
  77       - $BUILD_DIR/*log
  78     when: always
  79     expire_in: 1 week
  80
  81 # Jobs running in first pre-build stage
  82
  83 .gromacs:base:configure:
  84   extends:
  85     - .variables:default
  86   cache: {}
  87   stage: configure-build
  88   variables:
  89     KUBERNETES_CPU_LIMIT: 1
  90     KUBERNETES_CPU_REQUEST: 1
  91     KUBERNETES_MEMORY_LIMIT: 2Gi
  92     CMAKE_COMPILER_SCRIPT: ""
  93     CMAKE_EXTRA_OPTIONS: ""
  94     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
  95     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
  96     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
  97     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=Debug"
  98     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
  99     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 100   script:
 101     - echo $CMAKE_COMPILER_SCRIPT
 102     - echo $CMAKE_EXTRA_OPTIONS
 103     - echo $CMAKE_SIMD_OPTIONS
 104     - echo $CMAKE_GPU_OPTIONS
 105     - echo $CMAKE_MPI_OPTIONS
 106     - echo $CMAKE_PRECISION_OPTIONS
 107     - echo $CMAKE_BUILD_TYPE_OPTIONS
 108     - echo $CMAKE_GMXAPI_OPTIONS
 109     - if [[ -d $BUILD_DIR ]] ; then
 110       rm -rf $BUILD_DIR && mkdir $BUILD_DIR ;
 111       else
 112       echo "Preparing new build directory" ;
 113       mkdir $BUILD_DIR ;
 114       fi
 115     - cd $BUILD_DIR
 116     - cmake ..
 117       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 118       $CMAKE_COMPILER_SCRIPT
 119       $CMAKE_EXTRA_OPTIONS
 120       $CMAKE_SIMD_OPTIONS
 121       $CMAKE_MPI_OPTIONS
 122       $CMAKE_PRECISION_OPTIONS
 123       $CMAKE_BUILD_TYPE_OPTIONS
 124       $CMAKE_GPU_OPTIONS
 125       $CMAKE_GMXAPI_OPTIONS
 126       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 127       2>&1 | tee cmakeLog.log
 128     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 129     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 130     - cd ..
 131   artifacts:
 132     when: always
 133     paths:
 134       - $BUILD_DIR
 135
 136 .gromacs:base:release:configure:
 137   extends:
 138     - .variables:default
 139   cache: {}
 140   stage: release-configure
 141   variables:
 142     KUBERNETES_CPU_LIMIT: 1
 143     KUBERNETES_CPU_REQUEST: 1
 144     KUBERNETES_MEMORY_LIMIT: 2Gi
 145     CMAKE_COMPILER_SCRIPT: ""
 146     CMAKE_EXTRA_OPTIONS: ""
 147     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=AUTO"
 148     CMAKE_MPI_OPTIONS: "-DGMX_THREAD_MPI=ON"
 149     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
 150     CMAKE_BUILD_TYPE_OPTIONS: "-DCMAKE_BUILD_TYPE=RelWithAssert"
 151     CMAKE_GPU_OPTIONS: "-DGMX_GPU=OFF"
 152     CMAKE_GMXAPI_OPTIONS: "-DGMX_PYTHON_PACKAGE=OFF"
 153     RELEASE_BUILD_DIR: release-builds
 154     RELEASE_SOURCE: release-source-from-tarball
 155     RELEASE_REGRESSIONTESTS: release-regressiontests-from-tarball
 156   only:
 157     refs:
 158       - web
 159       - schedules
 160       - triggers
 161     variables:
 162       - $GROMACS_RELEASE
 163   script:
 164     - VERSION=`cat version.json |
 165       python3 -c "import json,sys; print(json.load(sys.stdin)['version'])"`
 166     - if [[ $GROMACS_RELEASE != "true" ]] ; then
 167       VERSION=$VERSION-dev ;
 168       fi
 169     - SOURCENAME=gromacs-$VERSION
 170     - SOURCETARBALL=$SOURCENAME.tar.gz
 171     - REGTESTNAME=regressiontests-$VERSION
 172     - REGTESTTARBALL=$REGTESTNAME.tar.gz
 173     - echo "$SOURCETARBALL"
 174     - echo "$REGTESTTARBALL"
 175     - RELEASE_TARBALLS=release-tarballs
 176     - rm -rf $RELEASE_TARBALLS $RELEASE_SOURCE $RELEASE_REGRESSIONTESTS && mkdir $RELEASE_TARBALLS
 177     - mv $SOURCETARBALL $RELEASE_TARBALLS
 178     - mv $REGTESTTARBALL $RELEASE_TARBALLS
 179     - cd $RELEASE_TARBALLS
 180     # We rename the source and regressiontest directories
 181     # to have names for them that don't change for different versions.
 182     - tar -xf $SOURCETARBALL
 183     - mv $SOURCENAME ../$RELEASE_SOURCE
 184     - tar -xf $REGTESTTARBALL
 185     - mv $REGTESTNAME ../$RELEASE_REGRESSIONTESTS
 186     - rm $SOURCETARBALL $REGTESTTARBALL
 187     - cd ..
 188     - echo $CMAKE_COMPILER_SCRIPT
 189     - echo $CMAKE_EXTRA_OPTIONS
 190     - echo $CMAKE_SIMD_OPTIONS
 191     - echo $CMAKE_GPU_OPTIONS
 192     - echo $CMAKE_MPI_OPTIONS
 193     - echo $CMAKE_PRECISION_OPTIONS
 194     - echo $CMAKE_BUILD_TYPE_OPTIONS
 195     - echo $CMAKE_GMXAPI_OPTIONS
 196     - if [[ -d $RELEASE_BUILD_DIR ]] ; then
 197       echo "Cleaning up build directory" ;
 198       rm -rf $RELEASE_BUILD_DIR && mkdir $RELEASE_BUILD_DIR ;
 199       else
 200       echo "Preparing new build directory" ;
 201       mkdir $RELEASE_BUILD_DIR ;
 202       fi
 203     - cd $RELEASE_BUILD_DIR
 204     - cmake ../$RELEASE_SOURCE/
 205       -DCMAKE_C_COMPILER_LAUNCHER=ccache -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
 206       $CMAKE_COMPILER_SCRIPT
 207       $CMAKE_EXTRA_OPTIONS
 208       $CMAKE_SIMD_OPTIONS
 209       $CMAKE_MPI_OPTIONS
 210       $CMAKE_PRECISION_OPTIONS
 211       $CMAKE_BUILD_TYPE_OPTIONS
 212       $CMAKE_GPU_OPTIONS
 213       $CMAKE_GMXAPI_OPTIONS
 214       "-DREGRESSIONTEST_PATH=../$RELEASE_REGRESSIONTESTS"
 215       -DCMAKE_INSTALL_PREFIX=../$INSTALL_DIR -DGMX_COMPILER_WARNINGS=ON
 216       2>&1 | tee cmakeLog.log
 217     - awk '/CMake Warning/,/^--|^$/' cmakeLog.log | tee cmakeErrors.log
 218     - if [ -s cmakeErrors.log  ] ; then echo "Found CMake warning while processing build"; cat cmakeErrors.log ; exit 1; fi
 219     - cd ..
 220   artifacts:
 221     when: always
 222     paths:
 223       - $RELEASE_BUILD_DIR
 224       - $RELEASE_REGRESSIONTESTS
 225       - $RELEASE_SOURCE
 226
 227 # Templates for configuration stage
 228
 229 gromacs:gcc-7:configure:
 230   extends:
 231     - .gromacs:base:configure
 232     - .use-gcc7
 233   needs:
 234     - job: simple-build
 235       artifacts: false
 236   except:
 237     variables:
 238       - $GROMACS_RELEASE
 239
 240 gromacs:gcc-7:release:configure:
 241   extends:
 242     - .gromacs:base:release:configure
 243     - .use-gcc7
 244   cache: {}
 245   variables:
 246     RELEASE_BUILD_DIR: release-builds-gcc
 247   only:
 248     refs:
 249       - web
 250       - schedules
 251       - triggers
 252     variables:
 253       - $GROMACS_RELEASE
 254   dependencies:
 255     - package-archive-release
 256     - package-regressiontests-release
 257     - prepare-release-version
 258
 259 gromacs:gcc-7-simd-sse41:configure:
 260   extends:
 261     - .gromacs:base:configure
 262     - .use-gcc7
 263   needs:
 264     - job: simple-build
 265       artifacts: false
 266   variables:
 267     CMAKE_SIMD_OPTIONS: "-DGMX_SIMD=SSE4.1"
 268   except:
 269     variables:
 270       - $GROMACS_RELEASE
 271
 272 gromacs:gcc-7-double:configure:
 273   extends:
 274     - .gromacs:base:configure
 275     - .use-gcc7
 276   needs:
 277     - job: simple-build
 278       artifacts: false
 279   variables:
 280     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 281   except:
 282     variables:
 283       - $GROMACS_RELEASE
 284
 285 gromacs:gcc-7-double:release:configure:
 286   extends:
 287     - .gromacs:base:release:configure
 288     - .use-gcc7
 289   cache: {}
 290   variables:
 291     CMAKE_PRECISION_OPTIONS: -DGMX_DOUBLE=ON
 292     RELEASE_BUILD_DIR: release-builds-gcc
 293   only:
 294     refs:
 295       - web
 296       - schedules
 297       - triggers
 298     variables:
 299       - $GROMACS_RELEASE
 300   dependencies:
 301     - package-archive-release
 302     - package-regressiontests-release
 303     - prepare-release-version
 304
 305 gromacs:gcc-7:configure-gmxapi:
 306   extends:
 307     - .gromacs:base:configure
 308     - .configure-gmxapi-template
 309     - .use-gcc7
 310   needs:
 311     - job: simple-build
 312       artifacts: false
 313   except:
 314     variables:
 315       - $GROMACS_RELEASE
 316
 317 gromacs:gcc-7:release:configure-gmxapi:
 318   extends:
 319     - .gromacs:base:release:configure
 320     - .configure-gmxapi-template
 321     - .use-gcc7
 322   cache: {}
 323   variables:
 324     RELEASE_BUILD_DIR: release-builds-gcc
 325   only:
 326     refs:
 327       - web
 328       - schedules
 329       - triggers
 330     variables:
 331       - $GROMACS_RELEASE
 332   dependencies:
 333     - package-archive-release
 334     - package-regressiontests-release
 335     - prepare-release-version
 336
 337 gromacs:gcc-8:configure:
 338   extends:
 339     - .gromacs:base:configure
 340     - .use-gcc8
 341   needs:
 342     - job: simple-build
 343       artifacts: false
 344   except:
 345     variables:
 346       - $GROMACS_RELEASE
 347
 348 gromacs:gcc-8:release:configure:
 349   extends:
 350     - .gromacs:base:release:configure
 351     - .use-gcc8
 352   cache: {}
 353   variables:
 354     RELEASE_BUILD_DIR: release-builds-gcc
 355   only:
 356     refs:
 357       - web
 358       - schedules
 359       - triggers
 360     variables:
 361       - $GROMACS_RELEASE
 362   dependencies:
 363     - package-archive-release
 364     - package-regressiontests-release
 365     - prepare-release-version
 366
 367 gromacs:gcc-8-cuda-10.2:configure:
 368   extends:
 369     - .gromacs:base:configure
 370     - .use-cuda
 371     - .use-gcc8:cuda-10.2
 372   needs:
 373     - job: simple-build
 374       artifacts: false
 375   except:
 376     variables:
 377       - $GROMACS_RELEASE
 378
 379 # For version of clang before 7, we need to always provide the full version
 380 # Use something like this instead in the download script:
 381 # APT_COMPILER_VERSION=$(($COMPILER_MAJOR_VERSION < 7 ? "${COMPILER_MAJOR_VERSION}.0" : $COMPILER_MAJOR_VERSION))
 382 gromacs:clang-6:configure:
 383   extends:
 384     - .gromacs:base:configure
 385     - .use-clang6
 386   needs:
 387     - job: simple-build
 388       artifacts: false
 389   variables:
 390     COMPILER_MAJOR_VERSION: "6.0"
 391     CMAKE_MPI_OPTIONS: -DGMX_OPENMP=OFF
 392   except:
 393     variables:
 394       - $GROMACS_RELEASE
 395
 396 gromacs:clang-7:configure:
 397   extends:
 398     - .gromacs:base:configure
 399     - .use-clang7
 400   needs:
 401     - job: simple-build
 402       artifacts: false
 403   except:
 404     variables:
 405       - $GROMACS_RELEASE
 406
 407 gromacs:clang-7:release:configure:
 408   extends:
 409     - .gromacs:base:release:configure
 410     - .use-clang7
 411   cache: {}
 412   variables:
 413     RELEASE_BUILD_DIR: release-builds-clang
 414   only:
 415     refs:
 416       - web
 417       - schedules
 418       - triggers
 419     variables:
 420       - $GROMACS_RELEASE
 421   dependencies:
 422     - package-archive-release
 423     - package-regressiontests-release
 424     - prepare-release-version
 425
 426 gromacs:clang-7:configure-gmxapi:
 427   extends:
 428     - .gromacs:base:configure
 429     - .configure-gmxapi-template
 430     - .use-clang7
 431   needs:
 432     - job: simple-build
 433       artifacts: false
 434   except:
 435     variables:
 436       - $GROMACS_RELEASE
 437
 438 gromacs:clang-7:release:configure-gmxapi:
 439   extends:
 440     - .gromacs:base:release:configure
 441     - .configure-gmxapi-template
 442     - .use-clang7
 443   cache: {}
 444   variables:
 445     RELEASE_BUILD_DIR: release-builds-clang
 446   only:
 447     refs:
 448       - web
 449       - schedules
 450       - triggers
 451     variables:
 452       - $GROMACS_RELEASE
 453   dependencies:
 454     - package-archive-release
 455     - package-regressiontests-release
 456     - prepare-release-version
 457
 458 gromacs:clang-8:configure:
 459   extends:
 460     - .gromacs:base:configure
 461     - .use-clang8
 462   needs:
 463     - job: simple-build
 464       artifacts: false
 465   except:
 466     variables:
 467       - $GROMACS_RELEASE
 468
 469 gromacs:clang-8:release:configure:
 470   extends:
 471     - .gromacs:base:release:configure
 472     - .use-clang8
 473   cache: {}
 474   variables:
 475     RELEASE_BUILD_DIR: release-builds-clang
 476   only:
 477     refs:
 478       - web
 479       - schedules
 480       - triggers
 481     variables:
 482       - $GROMACS_RELEASE
 483   dependencies:
 484     - package-archive-release
 485     - package-regressiontests-release
 486     - prepare-release-version
 487
 488 # Jobs running during build stage
 489
 490 .gromacs:base:build:
 491   # Dockerfiles are from dockerhub, user eriklindahl
 492   # image in admin/dockerimages/ci-docs-py27
 493   stage: build
 494   script:
 495     - cd $BUILD_DIR
 496     - cmake --build . -- -j8 2>&1 | tee buildLogFile.log
 497     - cmake --build . --target tests -- -j8 2>&1 | tee testBuildLogFile.log
 498     - awk '/warning/,/warning.*generated|^$/' buildLogFile.log testBuildLogFile.log
 499       | grep -v "CMake" | tee buildErrors.log || true
 500     - grep "cannot be built" buildLogFile.log testBuildLogFile.log | tee -a buildErrors.log || true
 501     - cmake --build . --target install 2>&1 | tee installBuildLogFile.log
 502     - if [ -s buildErrors.log ] ; then echo "Found compiler warning during build"; cat buildErrors.log; exit 1; fi
 503     - cd ..
 504   artifacts:
 505     when: always
 506     paths:
 507       - $BUILD_DIR
 508       - $INSTALL_DIR/
 509
 510 gromacs:gcc-7:build:
 511   extends:
 512     - .gromacs:base:build
 513     - .use-ccache
 514     - .variables:default
 515     - .use-gcc7
 516   needs:
 517     - job: simple-build
 518       artifacts: false
 519     - job: gromacs:gcc-7:configure
 520       artifacts: true
 521   except:
 522     variables:
 523       - $GROMACS_RELEASE
 524
 525 gromacs:gcc-7:release:build:
 526   extends:
 527     - .gromacs:base:build
 528     - .use-ccache
 529     - .variables:default
 530     - .use-gcc7
 531   stage: release-build
 532   variables:
 533     BUILD_DIR: release-builds-gcc
 534   needs:
 535     - job: gromacs:gcc-7:release:configure
 536       artifacts: true
 537   only:
 538     refs:
 539       - web
 540       - schedules
 541       - triggers
 542     variables:
 543       - $GROMACS_RELEASE
 544
 545 gromacs:gcc-7-simd-sse41:build:
 546   extends:
 547     - .gromacs:base:build
 548     - .use-ccache
 549     - .variables:default
 550     - .use-gcc7
 551   needs:
 552     - job: simple-build
 553       artifacts: false
 554     - job: gromacs:gcc-7-simd-sse41:configure
 555       artifacts: true
 556   except:
 557     variables:
 558       - $GROMACS_RELEASE
 559
 560 gromacs:gcc-7-double:build:
 561   extends:
 562     - .gromacs:base:build
 563     - .use-ccache
 564     - .variables:default
 565     - .use-gcc7
 566   needs:
 567     - job: simple-build
 568       artifacts: false
 569     - job: gromacs:gcc-7-double:configure
 570       artifacts: true
 571   except:
 572     variables:
 573       - $GROMACS_RELEASE
 574
 575 gromacs:gcc-7:build-gmxapi:
 576   extends:
 577     - .gromacs:base:build
 578     - .use-ccache
 579     - .variables:default
 580     - .gmxapi-extra-installs
 581     - .use-gcc7
 582   needs:
 583     - job: simple-build
 584       artifacts: false
 585     - job: gromacs:gcc-7:configure-gmxapi
 586       artifacts: true
 587   except:
 588     variables:
 589       - $GROMACS_RELEASE
 590
 591 gromacs:gcc-7-double:release:build:
 592   extends:
 593     - .gromacs:base:build
 594     - .use-ccache
 595     - .variables:default
 596     - .use-gcc7
 597   stage: release-build
 598   variables:
 599     BUILD_DIR: release-builds-gcc
 600   needs:
 601     - job: gromacs:gcc-7-double:release:configure
 602       artifacts: true
 603   only:
 604     refs:
 605       - web
 606       - schedules
 607       - triggers
 608     variables:
 609       - $GROMACS_RELEASE
 610
 611 gromacs:gcc-7:release:build-gmxapi:
 612   extends:
 613     - .gromacs:base:build
 614     - .use-ccache
 615     - .variables:default
 616     - .gmxapi-extra-installs
 617     - .use-gcc7
 618   stage: release-build
 619   variables:
 620     BUILD_DIR: release-builds-gcc
 621   needs:
 622     - job: gromacs:gcc-7:release:configure-gmxapi
 623       artifacts: true
 624   only:
 625     refs:
 626       - web
 627       - schedules
 628       - triggers
 629     variables:
 630       - $GROMACS_RELEASE
 631
 632 gromacs:gcc-8:build:
 633   extends:
 634     - .gromacs:base:build
 635     - .use-ccache
 636     - .variables:default
 637     - .use-gcc8
 638   needs:
 639     - job: simple-build
 640       artifacts: false
 641     - job: gromacs:gcc-8:configure
 642       artifacts: true
 643   except:
 644     variables:
 645       - $GROMACS_RELEASE
 646
 647 gromacs:gcc-8:release:build:
 648   extends:
 649     - .gromacs:base:build
 650     - .use-ccache
 651     - .variables:default
 652     - .use-gcc8
 653   stage: release-build
 654   variables:
 655     BUILD_DIR: release-builds-gcc
 656   needs:
 657     - job: gromacs:gcc-8:release:configure
 658       artifacts: true
 659   only:
 660     refs:
 661       - web
 662       - schedules
 663       - triggers
 664     variables:
 665       - $GROMACS_RELEASE
 666
 667 gromacs:gcc-8-cuda-10.2:build:
 668   extends:
 669     - .gromacs:base:build
 670     - .use-ccache
 671     - .variables:default
 672     - .use-cuda
 673     - .use-gcc8:cuda-10.2
 674   needs:
 675     - job: simple-build
 676       artifacts: false
 677     - job: gromacs:gcc-8-cuda-10.2:configure
 678       artifacts: true
 679   except:
 680     variables:
 681       - $GROMACS_RELEASE
 682
 683 gromacs:clang-6:build:
 684   extends:
 685     - .gromacs:base:build
 686     - .use-ccache
 687     - .variables:default
 688     - .use-clang6
 689   needs:
 690     - job: simple-build
 691       artifacts: false
 692     - job: gromacs:clang-6:configure
 693       artifacts: true
 694   except:
 695     variables:
 696       - $GROMACS_RELEASE
 697
 698 gromacs:clang-7:build:
 699   extends:
 700     - .gromacs:base:build
 701     - .use-ccache
 702     - .variables:default
 703     - .use-clang7
 704   needs:
 705     - job: simple-build
 706       artifacts: false
 707     - job: gromacs:clang-7:configure
 708       artifacts: true
 709   except:
 710     variables:
 711       - $GROMACS_RELEASE
 712
 713 gromacs:clang-7:release:build:
 714   extends:
 715     - .gromacs:base:build
 716     - .use-ccache
 717     - .variables:default
 718     - .use-clang7
 719   stage: release-build
 720   variables:
 721     BUILD_DIR: release-builds-clang
 722   needs:
 723     - job: gromacs:clang-7:release:configure
 724       artifacts: true
 725   only:
 726     refs:
 727       - web
 728       - schedules
 729       - triggers
 730     variables:
 731       - $GROMACS_RELEASE
 732
 733 gromacs:clang-7:build-gmxapi:
 734   extends:
 735     - .gromacs:base:build
 736     - .use-ccache
 737     - .variables:default
 738     - .gmxapi-extra-installs
 739     - .use-clang7
 740   needs:
 741     - job: simple-build
 742       artifacts: false
 743     - job: gromacs:clang-7:configure-gmxapi
 744       artifacts: true
 745   except:
 746     variables:
 747       - $GROMACS_RELEASE
 748
 749 gromacs:clang-7:release:build-gmxapi:
 750   extends:
 751     - .gromacs:base:build
 752     - .use-ccache
 753     - .variables:default
 754     - .gmxapi-extra-installs
 755     - .use-clang7
 756   stage: release-build
 757   variables:
 758     BUILD_DIR: release-builds-clang
 759   needs:
 760     - job: gromacs:clang-7:release:configure-gmxapi
 761       artifacts: true
 762   only:
 763     refs:
 764       - web
 765       - schedules
 766       - triggers
 767     variables:
 768       - $GROMACS_RELEASE
 769
 770 gromacs:clang-8:build:
 771   extends:
 772     - .gromacs:base:build
 773     - .use-ccache
 774     - .variables:default
 775     - .use-clang8
 776   needs:
 777     - job: simple-build
 778       artifacts: false
 779     - job: gromacs:clang-8:configure
 780       artifacts: true
 781   except:
 782     variables:
 783       - $GROMACS_RELEASE
 784
 785 gromacs:clang-8:release:build:
 786   extends:
 787     - .gromacs:base:build
 788     - .use-ccache
 789     - .variables:default
 790     - .use-clang8
 791   stage: release-build
 792   variables:
 793     BUILD_DIR: release-builds-clang
 794   needs:
 795     - job: gromacs:clang-8:release:configure
 796       artifacts: true
 797   only:
 798     refs:
 799       - web
 800       - schedules
 801       - triggers
 802     variables:
 803       - $GROMACS_RELEASE
 804
 805
 806 # Jobs running during test stage
 807
 808 .gromacs:base:test:
 809   stage: test
 810   retry:
 811     max: 2
 812   extends:
 813     - .variables:default
 814   script:
 815     - cd $BUILD_DIR
 816     - ctest -D ExperimentalTest --output-on-failure | tee ctestLog.log || true
 817     - awk '/The following tests FAILED/,/^Errors while running CTest|^$/'
 818       ctestLog.log | tee ctestErrors.log
 819     - xsltproc scripts/CTest2JUnit.xsl Testing/`head -n 1 < Testing/TAG`/Test.xml > JUnitTestResults.xml
 820     - if [ -s ctestErrors.log ] ; then
 821       echo "Error during running ctest";
 822       exit 1;
 823       fi
 824     - cd ..
 825   artifacts:
 826     reports:
 827       junit: $BUILD_DIR/JUnitTestResults.xml
 828     paths:
 829       - $BUILD_DIR/Testing
 830       - $BUILD_DIR/tests
 831     when: always
 832     expire_in: 1 week
 833
 834 gromacs:gcc-7:test:
 835   extends:
 836     - .gromacs:base:test
 837     - .use-gcc7
 838   needs:
 839     - job: simple-build
 840       artifacts: false
 841     - job: gromacs:gcc-7:build
 842   except:
 843     variables:
 844       - $GROMACS_RELEASE
 845
 846 gromacs:gcc-7:release:test:
 847   extends:
 848     - .gromacs:base:test
 849     - .use-gcc7
 850   stage: release-tests
 851   variables:
 852     BUILD_DIR: release-builds-gcc
 853   needs:
 854     - job: gromacs:gcc-7:release:configure
 855       artifacts: true
 856     - job: gromacs:gcc-7:release:build
 857       artifacts: true
 858   only:
 859     refs:
 860       - triggers
 861       - web
 862       - schedules
 863     variables:
 864       - $GROMACS_RELEASE
 865
 866 gromacs:gcc-7-simd-sse41:test:
 867   extends:
 868     - .gromacs:base:test
 869     - .use-gcc7
 870   needs:
 871     - job: simple-build
 872       artifacts: false
 873     - job: gromacs:gcc-7-simd-sse41:build
 874   except:
 875     variables:
 876       - $GROMACS_RELEASE
 877
 878 gromacs:gcc-7-double:test:
 879   extends:
 880     - .gromacs:base:test
 881     - .use-gcc7
 882   needs:
 883     - job: simple-build
 884       artifacts: false
 885     - job: gromacs:gcc-7-double:build
 886   except:
 887     variables:
 888       - $GROMACS_RELEASE
 889
 890 gromacs:gcc-7-double:release:test:
 891   extends:
 892     - .gromacs:base:test
 893     - .use-gcc7
 894   stage: release-tests
 895   variables:
 896     BUILD_DIR: release-builds-gcc
 897   needs:
 898     - job: gromacs:gcc-7-double:release:configure
 899       artifacts: true
 900     - job: gromacs:gcc-7-double:release:build
 901       artifacts: true
 902   only:
 903     refs:
 904       - triggers
 905       - web
 906       - schedules
 907     variables:
 908       - $GROMACS_RELEASE
 909
 910 gromacs:gcc-7:test-gmxapi:
 911   extends:
 912     - .gromacs:base:test
 913     - .gmxapi-extra-installs
 914     - .use-gcc7
 915   needs:
 916     - job: simple-build
 917       artifacts: false
 918     - job: gromacs:gcc-7:build-gmxapi
 919   except:
 920     variables:
 921       - $GROMACS_RELEASE
 922
 923 gromacs:gcc-7:release:test-gmxapi:
 924   extends:
 925     - .gromacs:base:test
 926     - .gmxapi-extra-installs
 927     - .use-gcc7
 928   stage: release-tests
 929   variables:
 930     BUILD_DIR: release-builds-gcc
 931   needs:
 932     - job: gromacs:gcc-7:release:configure-gmxapi
 933       artifacts: true
 934     - job: gromacs:gcc-7:release:build-gmxapi
 935       artifacts: true
 936   only:
 937     refs:
 938       - triggers
 939       - web
 940       - schedules
 941     variables:
 942       - $GROMACS_RELEASE
 943
 944 gromacs:gcc-8:test:
 945   extends:
 946     - .gromacs:base:test
 947     - .use-gcc8
 948   needs:
 949     - job: simple-build
 950       artifacts: false
 951     - job: gromacs:gcc-8:build
 952   except:
 953     variables:
 954       - $GROMACS_RELEASE
 955
 956 gromacs:gcc-8:release:test:
 957   extends:
 958     - .gromacs:base:test
 959     - .use-gcc8
 960   stage: release-tests
 961   variables:
 962     BUILD_DIR: release-builds-gcc
 963   needs:
 964     - job: gromacs:gcc-8:release:configure
 965       artifacts: true
 966     - job: gromacs:gcc-8:release:build
 967       artifacts: true
 968   only:
 969     refs:
 970       - triggers
 971       - web
 972       - schedules
 973     variables:
 974       - $GROMACS_RELEASE
 975
 976 gromacs:gcc-8-cuda-10.2:test:
 977   variables:
 978     KUBERNETES_EXTENDED_RESOURCE_NAME: "nvidia.com/gpu"
 979     KUBERNETES_EXTENDED_RESOURCE_LIMIT: 1
 980   extends:
 981     - .gromacs:base:test
 982     - .use-cuda
 983     - .use-gcc8:cuda-10.2
 984   needs:
 985     - job: simple-build
 986       artifacts: false
 987     - job: gromacs:gcc-8-cuda-10.2:build
 988   except:
 989     variables:
 990       - $GROMACS_RELEASE
 991
 992 gromacs:clang-6:test:
 993   extends:
 994     - .gromacs:base:test
 995     - .use-clang6
 996   needs:
 997     - job: simple-build
 998       artifacts: false
 999     - job: gromacs:clang-6:build
1000   except:
1001     variables:
1002       - $GROMACS_RELEASE
1003
1004 gromacs:clang-7:test:
1005   extends:
1006     - .gromacs:base:test
1007     - .use-clang7
1008   needs:
1009     - job: simple-build
1010       artifacts: false
1011     - job: gromacs:clang-7:build
1012   except:
1013     variables:
1014       - $GROMACS_RELEASE
1015
1016 gromacs:clang-7:release:test:
1017   extends:
1018     - .gromacs:base:test
1019     - .use-clang7
1020   stage: release-tests
1021   variables:
1022     BUILD_DIR: release-builds-clang
1023   needs:
1024     - job: gromacs:clang-7:release:configure
1025       artifacts: true
1026     - job: gromacs:clang-7:release:build
1027       artifacts: true
1028   only:
1029     refs:
1030       - triggers
1031       - web
1032       - schedules
1033     variables:
1034       - $GROMACS_RELEASE
1035
1036 gromacs:clang-7:test-gmxapi:
1037   extends:
1038     - .gromacs:base:test
1039     - .gmxapi-extra-installs
1040     - .use-clang7
1041   needs:
1042     - job: simple-build
1043       artifacts: false
1044     - job: gromacs:clang-7:build-gmxapi
1045   except:
1046     variables:
1047       - $GROMACS_RELEASE
1048
1049 gromacs:clang-7:release:test-gmxapi:
1050   extends:
1051     - .gromacs:base:test
1052     - .gmxapi-extra-installs
1053     - .use-clang7
1054   stage: release-tests
1055   variables:
1056     BUILD_DIR: release-builds-clang
1057   needs:
1058     - job: gromacs:clang-7:release:configure-gmxapi
1059       artifacts: true
1060     - job: gromacs:clang-7:release:build-gmxapi
1061       artifacts: true
1062   only:
1063     refs:
1064       - triggers
1065       - web
1066       - schedules
1067     variables:
1068       - $GROMACS_RELEASE
1069
1070 gromacs:clang-8:test:
1071   extends:
1072     - .gromacs:base:test
1073     - .use-clang8
1074   needs:
1075     - job: simple-build
1076       artifacts: false
1077     - job: gromacs:clang-8:build
1078   except:
1079     variables:
1080       - $GROMACS_RELEASE
1081
1082 gromacs:clang-8:release:test:
1083   extends:
1084     - .gromacs:base:test
1085     - .use-clang8
1086   stage: release-tests
1087   variables:
1088     BUILD_DIR: release-builds-clang
1089   needs:
1090     - job: gromacs:clang-8:release:configure
1091       artifacts: true
1092     - job: gromacs:clang-8:release:build
1093       artifacts: true
1094   only:
1095     refs:
1096       - triggers
1097       - web
1098       - schedules
1099     variables:
1100       - $GROMACS_RELEASE