CMakeLists.txt.in

# this file is mean to be parsed by python before being a proper CMakeLists.txt file
# in particular, the following strings will be set by python

# TODO This package depends on as_cpp_potential from pele which adds
# an unfortunate petsc dependency. This should be fixed.

# ################################### petsc #############################################
set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${CMAKE_SOURCE_DIR}/cmake/")

set(numpy_include __NUMPY_INCLUDE__)
set(PYTHON_INCLUDE_DIRS __PYTHON_INCLUDE__)
set(PYTHON_LDFLAGS "__PYTHON_LDFLAGS__")
set(pele_dir __PELE_INCLUDE__)

# osx makes the suffix for shared object libraries .dylib
IF(APPLE)
  SET(CMAKE_SHARED_LIBRARY_SUFFIX ".so")
ENDIF(APPLE)

# BLAS and LAPACK
find_package(BLAS REQUIRED)
find_package(LAPACK REQUIRED)

set(EXT_INSTALL_PATH "${pele_dir}/../extern/install")

# lapacke.h comes with Eigen
set(LAPACKE_INCLUDE_DIR
  ${EXT_INSTALL_PATH}/include/Eigen/src/misc
  CACHE PATH "Location of lapacke include")

message("lapacke include directory: ${LAPACKE_INCLUDE_DIR}")

set(SUNDIALS_INCLUDE_DIR
  ${EXT_INSTALL_PATH}/include
  CACHE PATH "Location of SUNDIALS header files")

if(EXISTS "${EXT_INSTALL_PATH}/lib")
  set(SUNDIALS_LIBRARY_DIR
    ${EXT_INSTALL_PATH}/lib
    CACHE PATH "Location of SUNDIALS libraries")
else()
  set(SUNDIALS_LIBRARY_DIR
    ${EXT_INSTALL_PATH}/lib64
    CACHE PATH "Location of SUNDIALS libraries")
endif()

# Find the SUNDIALS libraries
find_library(SUNDIALS_SOLVER_LIB
  sundials_cvode ${SUNDIALS_LIBRARY_DIR} PATHS ${SUNDIALS_LIBRARY_DIR} NO_DEFAULT_PATH
  DOC "CVODE library")

find_library(SUNDIALS_NVEC_LIB
  sundials_nvecserial ${SUNDIALS_LIBRARY_DIR} PATHS ${SUNDIALS_LIBRARY_DIR} NO_DEFAULT_PATH
  DOC "NVECTOR_SERIAL library")

find_library(SUNDIALS_MANYVEC_LIB
  sundials_nvecmanyvector ${SUNDIALS_LIBRARY_DIR} PATHS ${SUNDIALS_LIBRARY_DIR} NO_DEFAULT_PATH
  DOC "NVECTOR_MANYVECTOR library")

message("SUNDIALS_LIBRARY_DIR: ${SUNDIALS_LIBRARY_DIR}")
set(SUNDIALS_LIBRARIES
  -L${SUNDIALS_LIBRARY_DIR}
  ${SUNDIALS_SOLVER_LIB}
  ${SUNDIALS_NVEC_LIB}
  ${SUNDIALS_MANYVEC_LIB}
  ${SUNDIALS_EXTRA_LIBS})

message("python include dirs: ${PYTHON_INCLUDE_DIRS}")
message("numpy include dirs: ${numpy_include}")
message("pele include dirs: ${pele_dir}")
include_directories(${numpy_include})
include_directories(SYSTEM ${MPI_INCLUDE_DIR})
include_directories(${PYTHON_INCLUDE_DIRS})
include_directories(${pele_dir})
include_directories(${LAPACKE_INCLUDE_DIR})
include_directories(${SUNDIALS_INCLUDE_DIR})

cmake_minimum_required(VERSION 2.8)

enable_language(CXX)
SET(CMAKE_CXX_FLAGS __COMPILER_EXTRA_ARGS__)

# cmake_policy(SET CMP0015 NEW)

# set the PyCG_DESCENT include directory
set(PyCG_DESCENT_include ${CMAKE_SOURCE_DIR}/source)
include_directories(${PyCG_DESCENT_include})
message("PyCG_DESCENT include directory: ${PyCG_DESCENT_include}")

# build the PyCG_DESCENT library
FILE(GLOB pele_sources ${PyCG_DESCENT_include}/PyCG_DESCENT/*.cpp)
FILE(GLOB PyCG_DESCENT_sources ${PyCG_DESCENT_include}/CG_DESCENT/*.c*)
add_library(PyCG_DESCENT_lib SHARED ${PyCG_DESCENT_sources} ${pele_sources})

# Apple changed the ld linker in Xcode 15 which breaks the build.
# The classic linker can be chosen with -ld_classic flag.
# However, on older Xcode versions, this flag throws an error.
# Thus, we simply check here whether this flag exists.
# See https://www.scivision.dev/xcode-ld_classic/
# For the undefined flag, see
# https://github.com/nasa/cFE/issues/476#issuecomment-579436106
if(APPLE)
  include(CheckLinkerFlag)
  check_linker_flag(C "-ld_classic" CLASSIC_FLAG)
  if(CLASSIC_FLAG)
    set(APPLE_LINK_OPTIONS "LINKER:-undefined,dynamic_lookup,-ld_classic")
  else(CLASSIC_FLAG)
    set(APPLE_LINK_OPTIONS "LINKER:-undefined,dynamic_lookup")
  endif(CLASSIC_FLAG)
endif(APPLE)

function(make_cython_lib cython_cxx_source)
  get_filename_component(library_name ${cython_cxx_source} NAME)
  string(REGEX REPLACE ".cxx$" "" library_name ${library_name})
  add_library(${library_name} SHARED ${cython_cxx_source})
  target_link_libraries(${library_name} PyCG_DESCENT_lib)
  target_link_libraries(${library_name} ${SUNDIALS_LIBRARIES})
  target_link_libraries(${library_name} ${LAPACK_LIBRARIES})
  if(APPLE)
    target_link_options(${library_name} PUBLIC ${APPLE_LINK_OPTIONS})
  endif(APPLE)
  set_target_properties(${library_name} PROPERTIES PREFIX "")
  message("making library ${library_name} from source ${cython_cxx_source}")
endfunction(make_cython_lib)