.configs.yml

# Define some configuration groups (variables, tags, etc.) to be used in jobs
# - plain: default configuration
# - options: enable several options
# - linalg: use a link-time linalg library and ninja
# - pgi: use PGI compilers
# - sun: use Oracle compilers
# - intel: use Intel compilers (needs access to a license)
# - intel13: use Intel 2013 compilers (build on specific runner)
# - nag: use NAG Fortran compiler and Garble (build on specific runner)
# - garble: setup with Garble option and gcc compilers
# - bounds: enable bounds checking (slow)
# - debug: build with no optimization (no tests)
# - qcmaquis: default build with QCMaquis and NEVPT2 support (only qcmaquis tests)

.plain:
  image: ${CI_REGISTRY}/molcas/dockerfiles/gcc-4.8:latest
  variables:
    cache_file: |
      set (BIGOT "ON" CACHE STRING "do not allow any warning")
    CC: "gcc"
    CXX: "g++"
    FC: "gfortran"
    tests: ".all exhaustive"
  tags:
    - docker

.options:
  image: ${CI_REGISTRY}/molcas/dockerfiles/gcc-7:latest
  variables:
    cache_file: |
      set (CMAKE_BUILD_TYPE "RelWithDebInfo" CACHE STRING "opt, debug info")
      set (BUILD_SHARED_LIBS "ON" CACHE STRING "use shared libmolcas")
      set (BUILD_STATIC_LIB "ON" CACHE STRING "build static libmolcas too")
      set (BIGOT "ON" CACHE STRING "do not allow any warning")
      set (LINALG "Runtime" CACHE STRING "runtime blas/lapack linking")
      set (CHEMPS2 "ON" CACHE STRING "enable CheMPS2 interface")
      set (FDE "ON" CACHE STRING "enable frozen-density-embedding (FDE) interface")
      set (TOOLS "ON" CACHE STRING "compile Tools")
      set (MSYM "ON" CACHE STRING "enable libmsym (needs submodule)")
      set (WFA "ON" CACHE STRING "enable libwfa (needs submodule)")
    CC: "gcc"
    CXX: "g++"
    FC: "gfortran"
    submodules: "External/lapack External/libmsym External/libwfa"
    MOLCAS_LINALG: "/opt/OpenBLAS/lib/libopenblas.so"
    MOLCAS_LINALG_INFO: "YES"
  tags:
    - docker

.linalg:
  image: ${CI_REGISTRY}/molcas/dockerfiles/gcc-10:latest
  variables:
    CMAKE_GENERATOR: "Ninja"
    make: "ninja"
    cache_file: |
      set (BUILD_SHARED_LIBS "ON" CACHE STRING "use shared libmolcas")
      set (BIGOT "ON" CACHE STRING "do not allow any warning")
      set (LINALG "MKL" CACHE STRING "use MKL library")
    CC: "gcc"
    CXX: "g++"
    FC: "gfortran"
    tests: ".all"
  tags:
    - docker

.pgi:
  image: ${CI_REGISTRY}/molcas/dockerfiles/pgi:latest
  variables:
    cache_file: |
      set (DEFMOLCASMEM "1536" CACHE STRING "reduce memory")
    # Add -tp=px flag to make the result more portable
    CC: "pgcc '-tp=px'"
    CXX: "pgc++ '-tp=px'"
    FC: "pgfortran '-tp=px'"
  tags:
    - docker

.sun:
  image: ${CI_REGISTRY}/molcas/dockerfiles/oracle:latest
  variables:
    cache_file: |
      set (DEFMOLCASMEM "1024" CACHE STRING "reduce memory")
    CC: "suncc -I/usr/include/x86_64-linux-gnu"
    CXX: "sunCC -I/usr/include/x86_64-linux-gnu"
    FC: "sunf90 -I/usr/include/x86_64-linux-gnu"
  tags:
    - docker

.intel:
  image: ${CI_REGISTRY}/molcas/dockerfiles/intel-arch:latest
  variables:
    cache_file: |
      set (CMAKE_BUILD_TYPE "Release" CACHE STRING "opt, no debug info" )
      set (HDF5 "ON" CACHE STRING "turn on HDF5")
      set (LINALG "MKL" CACHE STRING "enable MKL")
      set (BIGOT "ON" CACHE STRING "do not allow any warning")
      # with -fsyntax-only and only_objs we create all interface files
      set (EXTRA_FFLAGS "-fsyntax-only" CACHE STRING "extra Fortran flags")
    pre_compile_script: |
      . /opt/intel/composerxe/linux/bin/compilervars.sh intel64
    pre_make_script: |
      $${make} only_objs
      cmake -D EXTRA_FFLAGS="" .
    CC: "icc"
    CXX: "icpc"
    FC: "ifort"
  tags:
    - intel_license

.intel13:
  image: ${CI_REGISTRY}/molcas/dockerfiles/intel-arch:latest
  variables:
    install_path: "${CI_PROJECT_DIR}/install"
    cache_file: |
      set (CMAKE_BUILD_TYPE "Release" CACHE STRING "opt, no debug info" )
      set (HDF5 "OFF" CACHE STRING "turn off HDF5")
      set (LINALG "MKL" CACHE STRING "enable MKL")
      set (BIGOT "ON" CACHE STRING "do not allow any warning")
      # with -fsyntax-only and only_objs we create all interface files
      set (EXTRA_FFLAGS "-fsyntax-only" CACHE STRING "extra Fortran flags")
    pre_compile_script: |
      . /usr/local/bin/setupintel.sh
      rm -rf ${install_path}
    pre_make_script: |
      $${make} only_objs
      cmake -D EXTRA_FFLAGS="" .
    CC: "icc"
    CXX: "icpc"
    FC: "ifort"
  tags:
    - intel13

.nag:
  # use this image for better compatibility with the nag runner
  image: ${CI_REGISTRY}/molcas/dockerfiles/intel-arch:latest
  variables:
    install_path: "${CI_PROJECT_DIR}/install"
    cache_file: |
      set (CMAKE_BUILD_TYPE "Garble" CACHE STRING "garble installation" )
      set (BUILD_SHARED_LIBS "OFF" CACHE STRING "static molcas lib" )
      set (HDF5_ROOT "/opt/hdf5_v1.12.0_gnu" CACHE STRING "HDF5 location") # specific for nag runner
      set (HDF5_USE_STATIC_LIBRARIES "ON" CACHE STRING "use static HDF5")
      set (HDF5 "ON" CACHE STRING "turn on HDF5")
      set (DEFMOLCASMEM "256" CACHE STRING "reduce memory to get more speed")
      set (EXTRA_FFLAGS "-w=obs -w=x77 -unsharedrts -gline" CACHE STRING "extra Fortran flags")
    pre_compile_script: |
      rm -rf ${install_path}
    CC: "gcc"
    CXX: "g++"
    FC: "nagfor"
  tags:
    - nagfor

.garble:
  image: ${CI_REGISTRY}/molcas/dockerfiles/gcc-7:latest
  variables:
    cache_file: |
      set (CMAKE_BUILD_TYPE "Garble" CACHE STRING "garble installation" )
      set (BIGOT "ON" CACHE STRING "do not allow any warning")
      #set (BOUNDS "ON" CACHE STRING "enable bounds checking" )
      set (BUILD_SHARED_LIBS "OFF" CACHE STRING "static molcas lib" )
      set (HDF5 "OFF" CACHE STRING "turn off HDF5")
      set (DEFMOLCASMEM "256" CACHE STRING "reduce memory to get more speed")
    CC: "gcc"
    CXX: "g++"
    FC: "gfortran"
  tags:
    - docker

.bounds:
  image: ${CI_REGISTRY}/molcas/dockerfiles/gcc-7:latest
  variables:
    cache_file: |
      set (CMAKE_BUILD_TYPE "Release" CACHE STRING "opt, no debug info" )
      set (BOUNDS "ON" CACHE STRING "enable bounds checking" )
      set (DEFMOLCASMEM "256" CACHE STRING "reduce memory to get more speed")
    CC: "gcc"
    CXX: "g++"
    FC: "gfortran"
    MOLCAS_TIMELIM: "1000"
  tags:
    - docker

.debug:
  image: ${CI_REGISTRY}/molcas/dockerfiles/gcc-7:latest
  variables:
    cache_file: |
      set (CMAKE_BUILD_TYPE "Debug" CACHE STRING "no opt, debug info")
      set (BUILD_SHARED_LIBS "OFF" CACHE STRING "do not use shared libmolcas")
      set (BIGOT "ON" CACHE STRING "do not allow any warning")
    CC: "gcc"
    CXX: "g++"
    FC: "gfortran"
    # only interested in compilation, so run no tests
    # (but the test job will fail if the compilation didn't succeed)
    tests: ".none"
  tags:
    - docker

.qcmaquis:
  image: ${CI_REGISTRY}/molcas/dockerfiles/qcmaquis:latest
  variables:
    cache_file: |
      set (DMRG ON CACHE STRING "Enable DMRG")
      set (NEVPT2 ON CACHE STRING "Enable NEVPT2")
      set (QCMaquis_NAME "GitLab CI" CACHE STRING "QCMaquis name")
      set (QCMaquis_EMAIL "gitlab.ci@example.com" CACHE STRING "QCMaquis e-mail")
    pre_run_script: |
      . install_dir/qcmaquis/bin/qcmaquis.sh
    CC: "gcc"
    CXX: "g++"
    FC: "gfortran"
    tests: "qcmaquis"
  tags:
    - docker