File: .gitlab-ci.yml

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nwchem 7.0.2-1
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stages:
  - build
  - test

variables:
  USE_MPI: Y
  USE_NOIO: 1
  NWCHEM_MODULES: "all python"
  OMP_NUM_THREADS: 1
  USE_64TO32: Y
  NWCHEM_LONG_PATHS: Y
  GIT_CLEAN_FLAGS: -ffdx -e bin
  GIT_DEPTH: 32

.linuxrhel6_template: &beforescript_linuxrhel6
  before_script:
    - module purge
    - export LD_LIBRARY_PATH=/usr/lib/mpich/lib
    - export PATH=/usr/lib/mpich/bin:/bin:/usr/bin:.
    - export NWCHEM_TARGET=LINUX

.linuxubuntu_template: &beforescript_linuxubuntu
  before_script:
    - export NWCHEM_TARGET=LINUX
    - export PATH=/home/edo/apps/mpich314_i686/bin:/usr/bin:/bin:.
    - export LD_LIBRARY_PATH=/home/edo/apps/mpich314_i686/lib:/home/edo/apps/OpenBLAS.i386/lib

.compile_template: &compile_step
  script:
    - if [ "$(lsb_release -i|cut -c 17-)" == "CentOS" ]; then export USE_CENTOS="1" ; else export USE_CENTOS="0" ; fi
    - if [ "$(lsb_release -i |cut -f 2)" == "Ubuntu" ] && [ "$(lsb_release -r|cut -c10-11)" == "16" ]; then SCALAPACK_LIB="-lscalapack-openmpi -lblacsCinit-openmpi -lblacs-openmpi  -lopenblas"; fi
    - env |grep CI_
    - printenv PATH
    - printenv LD_LIBRARY_PATH || true
    - env|grep MPI || true
    - which mpif90
    - env|egrep BLAS
    - env|egrep SCALAP || true
    - env|egrep -i mkl || true
    - export NWCHEM_TOP=$CI_PROJECT_DIR
    - if [ "$(lsb_release -i|cut -c 17-)" == "CentOS" ]; then export NWCHEM_TOP=$HOME/$CI_PROJECT_DIR ; fi
    - cd $NWCHEM_TOP/src
    - rm -rf tools/ga-* ||true
    - make nwchem_config
    - if [ "$NWCHEM_TARGET" != "LINUX" ]; then make 64_to_32; fi
    - make -j3
    - ../contrib/getmem.nwchem 
#  except:
#    changes:
#      - ".travis.yml"
#      - "travis/*"

.test_template: &test_step
  variables:
    GIT_CLEAN_FLAGS: -ffdx -e bin -e build -e install
  script:
    - if [ "$FC" == "ifort" ]; then source /opt/intel/compilers_and_libraries_2019/linux/bin/compilervars.sh  intel64 ; fi
    - export NWCHEM_TOP=$CI_PROJECT_DIR
    - if [ "$(lsb_release -i|cut -c 17-)" == "CentOS" ]; then export USE_CENTOS="1" ; else export USE_CENTOS="0" ; fi
    - if [ "$USE_CENTOS" == "1" ]; then export NWCHEM_TOP=$HOME/$CI_PROJECT_DIR ; fi
    - if [ "$USE_CENTOS" == "1" ]; then mkdir -p $NWCHEM_TOP/bin/LINUX64 ; scp -p edo@10.0.2.2:gitlab/nwchem_centos8 $NWCHEM_TOP/bin/LINUX64/nwchem ; fi
    - if [ "$FC" == "ifort" ]; then  export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_intel; fi
    - if [ "$FC" == "flang" ]; then  export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_flang; fi
    - env|egrep -i mkl || true
    - env|egrep  LD_LIBR || true
    - cd $NWCHEM_TOP/QA
    - NNPROCS=1
    - if [ "$(uname -s)" == "Darwin" ]; then NNPROCS=2; fi
    - if [ "$(uname -s)" == "Linux" ]; then NNPROCS=4; fi
    - if [ "$USE_CENTOS" == "1" ]; then NNPROCS=3; fi
    - env | grep CI_ || mtrue
    - if [[ "$NWCHEM_TARGET" != "LINUX"  && ( "$CI_RUNNER_TAGS" == "ubuntu_xenial" ||  "$CI_RUNNER_TAGS" == "ubuntu_bionic" ) ]]; then ./doqmtests.mpi $NNPROCS  ; else ./doqmtests.mpi $NNPROCS fast ; fi
#  except:
#    changes:
#      - ".travis.yml"
#      - "travis/*"

.intel_template: &intel_sourcing
  before_script:
    - export NWCHEM_TOP=$CI_PROJECT_DIR
    - source /opt/intel/compilers_and_libraries_2019/linux/bin/compilervars.sh  intel64
    - export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_intel
    - export FC=ifort

.flang_template: &flang_sourcing
  before_script:
    - source /home/edo/apps/setenv_AOCC.sh
    - export LD_LIBRARY_PATH=/home/edo/apps/aocc200/aocc-compiler-2.0.0/lib:$LD_LIBRARY_PATH
    - export LD_LIBRARY_PATH=/home/edo/apps/ompi402.flang/lib:$LD_LIBRARY_PATH
    - export PATH=/home/edo/apps/ompi402.flang/bin:$PATH
    - export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_flang
    - export FC=flang

.centos8_template: &centos8_sourcing
  before_script:
    - export LD_LIBRARY_PATH=/usr/lib64/mpich/lib
    - export PATH=/usr/lib64/mpich/bin/:/usr/bin:/bin:.

linux64_centos8:build_gcc:
  stage: build
  <<: *centos8_sourcing
  <<: *compile_step
  variables:
    BLAS_SIZE: 4
    SCALAPACK_SIZE: 4
    BLAS_LIB: "   -lopenblas"
    LAPACK_LIB: " -lopenblas"
    SCALAPACK_LIB: "-L/usr/lib64/mpich/lib -lscalapack"
    PATH: "/usr/lib64/mpich/bin/:/usr/bin:/bin:."
    ARMCI_NETWORK: "MPI-TS"
  after_script:
    - export NWCHEM_TOP=$HOME/$CI_PROJECT_DIR
    - scp -p ${NWCHEM_TOP}/bin/LINUX64/nwchem edo@10.0.2.2:gitlab/nwchem_centos8
  tags:
    - centos8

linux64_ubuntu:build_gcc:
  stage: build
  <<: *compile_step
  variables:
#    BLAS_LIB: "-lopenblas"
#    LAPACK_LIB: "-lopenblas"
#    SCALAPACK_LIB: "-lscalapack-openmpi  -lopenblas"
    BUILD_SCALAPACK: 1
    BUILD_OPENBLAS: 1
    BLAS_SIZE: 4
    SCALAPACK_SIZE: 4
    USE_OPENMP: 1
    ARMCI_NETWORK: "MPI-PR"
  tags:
    - ubuntu_xenial

linux64_ubuntu:build_flang:
  stage: build
  <<: *flang_sourcing
  <<: *compile_step
  variables:
    FC: flang
    BUILD_SCALAPACK: 1
    BUILD_OPENBLAS: 1
    BLAS_SIZE: 4
    SCALAPACK_SIZE: 4
    ARMCI_NETWORK: "MPI-PR"
  after_script:
    - export NWCHEM_TOP=$CI_PROJECT_DIR
    - echo "NWCHEM_TOP is " $NWCHEM_TOP
    - mkdir -p ${NWCHEM_TOP}/../binaries || true
    - cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/../binaries/nwchem_flang
  tags:
    - ubuntu_bionic

linux64_ubuntu:build_intel:
  stage: build
  <<: *intel_sourcing
  <<: *compile_step
  variables:
    FC: ifort
    BLAS_SIZE: 8
    SCALAPACK_SIZE: 8
    BLAS_LIB: "   -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
    LAPACK_LIB: " -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
    SCALAPACK_LIB: " -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl"
    ARMCI_NETWORK: "MPI-PR"
    USE_FPICF: "Y"
  after_script:
    - export NWCHEM_TOP=$CI_PROJECT_DIR
    - echo "NWCHEM_TOP is " $NWCHEM_TOP
    - mkdir -p ${NWCHEM_TOP}/../binaries || true
    - cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/../binaries/nwchem_intel
  tags:
    - ubuntu_bionic

linux_ubuntu:build_gcc:
  stage: build
  <<: *beforescript_linuxubuntu
  <<: *compile_step
  variables:
    BLAS_SIZE: 4
    SCALAPACK_SIZE: 4
    PATH: "/home/edo/apps/mpich314_i686/bin:/usr/bin:/bin:."
    LD_LIBRARY_PATH: "/home/edo/apps/mpich314_i686/lib"
    BUILD_SCALAPACK: 1
    BUILD_OPENBLAS: 1
    BLAS_SIZE: 4
    SCALAPACK_SIZE: 4
    ARMCI_NETWORK: "MPI-PR"
  tags:
    - ubuntu_xenial

linux_ubuntu:run_gcc:
  stage: test
  needs: ["linux_ubuntu:build_gcc"]
  <<: *beforescript_linuxubuntu
  <<: *test_step
  tags:
    - ubuntu_xenial

macos:build_gcc:
  stage: build
  <<: *compile_step
  variables:
#    BLASOPT: "-L/usr/local/opt/openblas/lib -lopenblas"
#    LAPACK_LIB: "-L/usr/local/opt/openblas/lib -lopenblas"
#    SCALAPACK_LIB: "-L/usr/local/opt/scalapack/lib/ -lscalapack -L/usr/local/opt/openblas/lib  -lopenblas"
    BUILD_SCALAPACK: 1
    BUILD_OPENBLAS: 1
    BLAS_SIZE: 4
    SCALAPACK_SIZE: 4
    ARMCI_NETWORK: "SOCKETS"
    PATH: "/usr/local/opt/python@3.8/bin:/opt/local/bin:/usr/local/bin/:/usr/bin:/bin:/usr/sbin:/sbin:/opt/X11/bin"
  tags:
    - macos_10.13

linux64_centos8:run_gcc:
  stage: test
  needs: ["linux64_centos8:build_gcc"]
  <<: *centos8_sourcing
  <<: *test_step
  tags:
    - centos8
  
linux64_ubuntu:run_gcc:
  stage: test
  needs: ["linux64_ubuntu:build_gcc"]
  <<: *test_step
  tags:
    - ubuntu_xenial

linux64_ubuntu:run_flang:
  stage: test
  needs: ["linux64_ubuntu:build_flang"]
  <<: *flang_sourcing
  <<: *test_step
  tags:
    - ubuntu_bionic

linux64_ubuntu:run_intel:
  stage: test
  needs: ["linux64_ubuntu:build_intel"]
  <<: *intel_sourcing
  <<: *test_step
  tags:
    - ubuntu_bionic


macos:run_gcc:
  stage: test
  needs: ["macos:build_gcc"]
  variables:
    PATH: "/usr/local/opt/python@3.8/bin:/opt/local/bin:/usr/local/bin/:/usr/bin:/bin:/usr/sbin:/sbin:/opt/X11/bin"
  <<: *test_step
  tags:
    - macos_10.13