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# 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 (specific runner)
# - nag: use NAG Fortran compiler and Garble (specific runner, disabled)
# - 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 (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: |
$${make} only_objs
cmake -D EXTRA_FFLAGS="" .
pre_run_script: |
. /opt/intel/composerxe/linux/bin/compilervars.sh intel64
CC: "icc"
CXX: "icpc"
FC: "ifort"
tags:
- intel_license
.intel13:
variables:
cache_file: |
set (CMAKE_BUILD_TYPE "Release" CACHE STRING "opt, no debug info" )
set (HDF5 "OFF" CACHE STRING "turn off HDF5")
set (LINALG "MKL" CACHE STRING "enable MKL")
set (BIGOT "ON" CACHE STRING "do not allow any warning")
# with -fsyntax-only and only_objs we create all interface files
set (EXTRA_FFLAGS "-fsyntax-only" CACHE STRING "extra fortran flags")
pre_compile_script: |
. /usr/local/bin/setupintel.sh
export PATH=$${PWD}:$${PATH}
touch pymolcas
pre_make_script: |
$${make} only_objs
cmake -D EXTRA_FFLAGS="" .
pre_run_script: |
. /usr/local/bin/setupintel.sh
export PATH=$${PWD}:$${PATH}
touch pymolcas
CC: "icc"
CXX: "icpc"
FC: "ifort"
tags:
- intel13
.nag:
variables:
cache_file: |
set (CMAKE_BUILD_TYPE "Garble" CACHE STRING "garble installation" )
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")
pre_compile_script: |
export PATH=$${PWD}:/opt/NAG/Fortran-amd64/6.0/bin:$${PATH}
touch pymolcas
pre_run_script: |
export PATH=$${PWD}:/home/tester/bin/:$${PATH}
touch pymolcas
CC: "gcc"
CXX: "g++"
FC: "nagfor"
NAG_KUSARI_FILE: "/opt/NAG/npl6a60na.key"
FFLAGS: "-w=obs -w=x77 -Wc,-fno-aggressive-loop-optimizations -Qpath /opt/NAG/Fortran-amd64/6.0/lib"
tags:
- nag
.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: |
. ${CI_PROJECT_DIR}/build/qcmaquis/bin/qcmaquis.sh
CC: "gcc"
CXX: "g++"
FC: "gfortran"
tests: "qcmaquis"
tags:
- docker
|
