.gitlab-ci.yml

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

.compile_template: &compile_step
  script:
    - 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
    - cd $CI_PROJECT_DIR/src
    - rm -rf tools/ga-* ||true
    - make nwchem_config
    - if [ "$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_2018/linux/bin/compilervars.sh  intel64; fi
    - env|egrep -i mkl || true
    - env|egrep  LD_LIBR || true
    - cd $CI_PROJECT_DIR/QA
    - NNPROCS=1
    - if [ "$(uname -s)" == "Darwin" ]; then NNPROCS=2; fi
    - if [ "$(uname -s)" == "Linux" ]; then NNPROCS=4; fi
    - ./doqmtests.mpi $NNPROCS fast
  except:
    changes:
      - ".travis.yml"
      - "travis/*"

.intel_template: &intel_sourcing
  before_script:
    - source /opt/intel/compilers_and_libraries_2018/linux/bin/compilervars.sh  intel64

.rhel6_template: &rhel6_sourcing
  before_script:
    - export LD_LIBRARY_PATH=/usr/lib64/mpich/lib

linux64_ubuntu:build_gcc:
  stage: build
  <<: *compile_step
  variables:
    BLAS_LIB: "-lopenblas"
    LAPACK_LIB: "-lopenblas"
    BLAS_SIZE: 4
    SCALAPACK_LIB: "-lscalapack-openmpi  -lopenblas"
    SCALAPACK_SIZE: 4
    ARMCI_NETWORK: "SOCKETS"
  tags:
    - ubuntu_xenial

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"
  tags:
    - ubuntu_bionic

linux_rhel6:build_gcc:
  stage: build
  <<: *beforescript_linuxrhel6
  <<: *compile_step
  variables:
    BLAS_SIZE: 4
    SCALAPACK_SIZE: 4
    BLAS_LIB: "-L/usr/lib  -lopenblas"
    LAPACK_LIB: "-L/usr/lib -lopenblas"
    SCALAPACK_LIB: "-L/usr/lib/mpich/lib -lscalapack"
    PATH: "/usr/lib/mpich/bin/:/usr/bin:/bin:."
    LD_LIBRARY_PATH: "/usr/lib/mpich/lib"
    NWCHEM_TARGET: "LINUX"
    ARMCI_NETWORK: "MPI-MT"
  tags:
    - rhel_6

linux_rhel6:run_gcc:
  stage: test
  needs: ["linux_rhel6:build_gcc"]
  <<: *beforescript_linuxrhel6
  <<: *test_step
  tags:
    - rhel_6

linux64_rhel6:build_gcc:
  stage: build
  <<: *rhel6_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-MT"
  tags:
    - rhel_6

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"
    BLAS_SIZE: 4
    SCALAPACK_LIB: "-L/usr/local/opt/scalapack/lib/ -lscalapack -L/usr/local/opt/openblas/lib  -lopenblas"
    SCALAPACK_SIZE: 4
    ARMCI_NETWORK: "SOCKETS"
  tags:
    - macos_10.13
    
linux64_ubuntu:run_gcc:
  stage: test
  needs: ["linux64_ubuntu:build_gcc"]
  <<: *test_step
  tags:
    - ubuntu_xenial

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


linux64_rhel6:run_gcc:
  stage: test
  needs: ["linux64_rhel6:build_gcc"]
  <<: *rhel6_sourcing
  <<: *test_step
  tags:
    - rhel_6

macos:run_gcc:
  stage: test
  needs: ["macos:build_gcc"]
  <<: *test_step
  tags:
    - macos_10.13