DFTB+ custom cmake config for developers

custom.cmake

# Get host name to enable host dependent settings
site_name(host_name)

#
# Overriding (pre-populating) options in config.cmake
#
set(CMAKE_BUILD_TYPE "Debug" CACHE STRING "Build type (Release|Debug)")

option(WITH_API "Whether API should be built" FALSE)

option(WITH_MPI "Whether MPI should be used" FALSE)

option(WITH_SOCKETS "Whether socket communication should allowed for" FALSE)

option(WITH_DFTD3 "Whether the DFTD3 library should be included" FALSE)

option(WITH_TRANSPORT "Whether transport via libNEGF should be enabled" FALSE)

if(NOT WITH_MPI)
  option(WITH_ARPACK "Whether the ARPACK library should be included" FALSE)
else()
  option(WITH_ARPACK "Whether the ARPACK library should be included" FALSE)
endif()

option(WITH_PLUMED "Whether PLUMED support should be compiled in" TRUE)


#
# Overriding (pre-populating) options of the toolchain file
#
if("${host_name}" STREQUAL "core604")

  # Checking for the toolchain as multiple toolchains are possible on this machine
  if(NOT DEFINED ENV{DFTBPLUS_TOOLCHAIN} OR ENV{DFTBPLUS_TOOLCHAIN} STREQUAL "")
    message(FATAL_ERROR "The custom cmake file contains toolchain dependent options and requires "
      "therefore an explicit toolchain selection via the DFTBPLUS_TOOLCHAIN environment variable")
  endif()


  if("${DFTBPLUS_TOOLCHAIN}" STREQUAL "gnu")
  
    set(TEST_OMP_THREADS "1" CACHE STRING "Number of threads to use for each test")
    set(TEST_MPI_PROCS "1" CACHE STRING "Number of mpi processes to use for each test")
    if(WITH_MPI AND NOT WITH_OPENMP)
      set(TEST_RUNNER_TEMPLATE
        "env OMP_NUM_THREADS=\${TEST_OMP_THREADS} mpiexec --bind-to hwthread -n \${TEST_MPI_PROCS}"
        CACHE STRING "How to run the tests")
    endif()
  
    set(SCALAPACK_LIBRARIES "scalapack" CACHE STRING "Scalapack libraries to link")
    set(SCALAPACK_LIBRARY_DIRS "$ENV{HOME}/opt/scalapack/2.0.2-gnu8-omp3.1/lib"
      CACHE STRING "Directories where Scalapack libraries can be found")
  
    set(ARPACK_LIBRARY_DIRS "$ENV{HOME}/opt/arpack-ng/3.7.0-gnu8/lib"
      CACHE STRING "Directories where Arpack libraries can be found")
  
    if(WITH_MPI)
      set(LAPACK_LIBRARY_DIRS "$ENV{HOME}/opt/lapack/3.8.0-gnu8/lib"
        CACHE STRING "Paths to scan when looking for the LAPACK/BLAS libraries")
    else()
      set(LAPACK_LIBRARY_DIRS "$ENV{HOME}/opt/openblas/0.3.6-gnu8/lib/" CACHE STRING
        "Paths to scan when looking for the LAPACK/BLAS libraries")
    endif()
  
    set(ELSI_ROOT "$ENV{HOME}/opt/elsi/2.5-gnu8-omp3.1" CACHE STRING
      "Root directory of the ELSI installation")
  
    set(PEXSI_EXTERNAL_LIBRARY_DIRS "$ENV{HOME}/opt/gcc/8.3/lib64" CACHE STRING
      "Directories with PEXSI libraries")

    # We only use the C-inteface of plumed, which should be only MPI but not compiler dependent
    if(WITH_MPI)
      set(PLUMED_LIBRARY_DIRS "$ENV{HOME}/opt/plumed/2.5.3-gnu8-ompi3.1/lib" CACHE STRING
        "Directories to scan for PLUMED libraries")
    else()
      set(PLUMED_LIBRARY_DIRS "$ENV{HOME}/opt/plumed/2.5.3-gnu8-serial/lib" CACHE STRING
        "Directories to scan for PLUMED libraries")
    endif()

  
  elseif("${DFTBPLUS_TOOLCHAIN}" STREQUAL "intel")
  
    set(ARPACK_LIBRARY_DIRS "$ENV{HOME}//opt/arpack-ng/3.7.0-intel19/lib"
      CACHE STRING "Directories where Arpack libraries can be found")
  
    set(ELSI_ROOT "$ENV{HOME}/opt/elsi/2.5-intel19-mpich3.3" CACHE STRING
      "Root directory of the ELSI installation")
  
    # We only use the C-inteface of plumed, which should be only MPI but not compiler dependent
    if(WITH_MPI)
      set(PLUMED_LIBRARY_DIRS "$ENV{HOME}/opt/plumed/2.5.3-nag6.2-mpich3.3/lib" CACHE STRING
        "Directories to scan for PLUMED libraries")
    else()
      set(PLUMED_LIBRARY_DIRS "$ENV{HOME}/opt/plumed/2.5.3-gnu8-serial/lib" CACHE STRING
        "Directories to scan for PLUMED libraries")
    endif()
  
  elseif("${DFTBPLUS_TOOLCHAIN}" STREQUAL "nag")

    # NAG seems to have problems with OpenMP parallelisation in DEBUG mode
    if("${CMAKE_BUILD_TYPE}" STREQUAL "Debug")
      option(WITH_OMP "Whether OpenMP thread parallisation should be enabled" FALSE)
    endif()

    set(SCALAPACK_LIBRARY_DIRS "$ENV{HOME}/opt/scalapack/2.0.2-nag62-mpich3.3/lib"
      CACHE STRING "Directories where Scalapack libraries can be found")
    #set(SCALAPACK_LIBRARY_DIRS "$ENV{HOME}/opt/scalapack/2.0.2-nag62-omp4.0/lib"
    #  CACHE STRING "Directories where Scalapack libraries can be found")
    set(SCALAPACK_LIBRARIES "libscalapack.a" CACHE STRING "Scalapack library")

    set(LAPACK_LIBRARY_DIRS
      "$ENV{HOME}/opt/lapack/3.8.0-nag62/lib" CACHE STRING
      "Directories where Lapack/Blas libraries can be found")
    set(LAPACK_LIBRARIES "liblapack.a;libblas.a" CACHE STRING "Lapack/Blas library")
    
    set(ELSI_ROOT "$ENV{HOME}/opt/elsi/2.5-nag62-mpich3.3" CACHE STRING
      "Root directory of the ELSI installation")
    #set(ELSI_ROOT "$ENV{HOME}/opt/elsi/nag62-omp4.0" CACHE STRING
    #  "Root directory of the ELSI installation")
  
    set(PEXSI_EXTERNAL_LIBRARY_DIRS "/usr/lib/gcc/x86_64-linux-gnu/7" CACHE STRING
      "Directories with external PEXSI libraries")
  
    # We only use the C-inteface of plumed, which should be only MPI but not compiler dependent
    if(WITH_MPI)
      set(PLUMED_LIBRARY_DIRS "$ENV{HOME}/opt/plumed/2.5.3-nag6.2-mpich3.3/lib" CACHE STRING
        "Directories to scan for PLUMED libraries")
    else()
      set(PLUMED_LIBRARY_DIRS "$ENV{HOME}/opt/plumed/2.5.3-gnu8-serial/lib" CACHE STRING
        "Directories to scan for PLUMED libraries")
    endif()
  
  elseif("${DFTBPLUS_TOOLCHAIN}" STREQUAL "pgi")
  
    set(ARPACK_LIBRARIES "arpack_pgi" CACHE STRING "Arpack library")
    set(ARPACK_LIBRARY_DIRS "$ENV{HOME}/local/opt/arpack/lib"
      CACHE STRING "Directories where Arpack libraries can be found")
  
    set(PGI_LIBDIR "$ENV{HOME}/local/opt/pgi/18.10/linux86-64/18.10/lib" CACHE STRING
      "Directory containing PGI libraries")
    set(SCALAPACK_LIBRARY_DIRS "${PGI_LIBDIR}/scalapack/scalapack-2.0.2/openmpi-2.1.2/lib"
      CACHE STRING "Directories where Scalapack libraries can be found")
    set(LAPACK_LIBRARY_DIRS "${PGI_LIBDIR}" CACHE STRING
      "Directories where LAPACK and BLAS libraries can be found")
  
  else()
  
    message(FATAL_ERROR "Uknown toolchain '${DFTBPLUS_TOOLCHAIN}'")
  
  endif()

elseif("${host_name}" STREQUAL "noys")

  set(PLUMED_LIBRARY_DIRS "$ENV{HOME}/opt/plumed/2.5.3/lib" CACHE STRING
    "Directories to scan for PLUMED libraries")
  #set(Fortran_FLAGS "-funroll-loops" CACHE STRING "Flags for Fortran compiler")

elseif("${host_name}" STREQUAL "dpdevel.bccms.uni-bremen.de")
  set(LAPACK_LIBRARIES "openblas" CACHE STRING "LAPACK library")
  
else()

  message(FATAL_ERROR "Unknown host '${host_name}'")

endif()