CMakeLists.txt

## Ravindra Shinde (2021) (c) TREX-CoE

cmake_minimum_required(VERSION 3.17 FATAL_ERROR)

# Project's name
project(CHAMP VERSION 2.3.0 LANGUAGES Fortran C)


# Needed for something which we don't know
cmake_policy(SET CMP0079 NEW)
cmake_policy(SET CMP0076 NEW)

set(CMAKE_VERBOSE_MAKEFILE OFF)

# ## Build type
# if(NOT CMAKE_BUILD_TYPE)
#   set(CMAKE_BUILD_TYPE Release CACHE STRING "Build type" FORCE)
# endif()

# Cmake modules/macros are in a subdirectory to keep this file cleaner
set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/CMakeModules)

# Print the header text art
find_package(Banner)

# useful info
message(STATUS "Compiling                        :: " ${CMAKE_PROJECT_NAME})
message(STATUS "Fortran compiler                 :: " ${CMAKE_Fortran_COMPILER} )
message(STATUS "Fortran compiler version         :: " ${CMAKE_Fortran_COMPILER_VERSION} )

# Set folder variables:
set(CMAKE_BINARY_DIR ${CMAKE_SOURCE_DIR}/bin)
set(CMAKE_VMC_DIR ${CMAKE_SOURCE_DIR}/src/vmc)
set(CMAKE_DMC_DIR ${CMAKE_SOURCE_DIR}/src/dmc)
set(CMAKE_PARSER_DIR ${CMAKE_SOURCE_DIR}/src/parser)

set(EXECUTABLE_OUTPUT_PATH ${CMAKE_BINARY_DIR})
set(LIBRARY_OUTPUT_PATH ${CMAKE_BINARY_DIR})

## User options
# documentation
option(BUILD_DOC "build_doc" off)

# MPI
option(ENABLE_MPI "enable_mpi" on)


# QMMM option
option(ENABLE_QMMM "enable_qmmm" off)

## External packages
option(ENABLE_TREXIO "enable_trexio" off)
option(ENABLE_QMCKL  "enable_qmckl" off)
option(ENABLE_GPU  "enable_gpu" off)

# Include function to Load MKL
message("")

if(CMAKE_Fortran_COMPILER_ID MATCHES "Intel")
  if (BLA_STATIC MATCHES "ON")
    set(BLA_VENDOR Intel10_64lp)
  else()
    set(BLA_VENDOR Intel10_64_dyn)
  endif()
# write elseif part here for non-intel compilers
endif()

find_package(BLAS COMPONENTS Fortran REQUIRED QUIET)
find_package(LAPACK COMPONENTS Fortran REQUIRED QUIET)

if (BLAS_FOUND AND LAPACK_FOUND)
  message(STATUS "Using BLAS and LAPACK for the linear algebra calculations!")
  # Printing individual libraries in the list
  message(STATUS "BLAS and LAPACK LIBRARIES          : ")
  foreach(lib ${BLAS_LIBRARIES})
    message("                                    :: " ${lib})
  endforeach(lib)
endif()

set(LINEAR_ALGEBRA ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES})
link_libraries(${LINEAR_ALGEBRA})

# LibFDF is built-in in the src/parser folder

# Find HDF5 library
if (ENABLE_TREXIO)
find_package(HDF5 QUIET)
if (HDF5_FOUND)
  message(STATUS "Is HDF5 library found            :: " ${HDF5_VERSION})
  message(STATUS "Is HDF5 library parallel         :: " ${HDF5_IS_PARALLEL})
  message(STATUS "HDF5 Library C Compiler exec     :: " ${HDF5_C_COMPILER_EXECUTABLE})
  message(STATUS "HDF5 include dirs                :: " ${HDF5_INCLUDE_DIRS})
  message(STATUS "HDF5 library directories         :  " )
  foreach(lib ${HDF5_LIBRARIES})
    message("                                    :: " ${lib})
  endforeach(lib)
  message(STATUS "                                    ")
#  add_definitions(-DHDF5_VERSION=\"${HDF5_VERSION}\")
endif(HDF5_FOUND)

# Find TREXIO
message(" ")
message("Looking for TREXIO library:")
find_package(TREXIO QUIET)

if (TREXIO_FOUND)
  message(STATUS "Is TREXIO library found          :: " ${TREXIO_FOUND})
  message(STATUS "TREXIO Library include dirs      :: " ${TREXIO_INCLUDE_DIR})
  message(STATUS "TREXIO Library lib dirs          :: " ${TREXIO_LIBRARY})
  message(STATUS "                                    ")
  add_definitions(-DTREXIO_FOUND=\"${TREXIO_FOUND}\")
  link_libraries(${TREXIO_LIBRARIES})
  include_directories( ${TREXIO_INCLUDE_DIRS} )
endif(TREXIO_FOUND)
endif(ENABLE_TREXIO)


# Find QMCkl
if (TREXIO_FOUND AND ENABLE_QMCKL)
  message(" ")
  message("Looking for QMCkl library:")
  find_package(QMCKL QUIET)
endif()
if (QMCKL_FOUND)
  message(STATUS "Is QMCkl library found           :: " ${QMCKL_FOUND})
  message(STATUS "QMCKL Library include dirs       :: " ${QMCKL_INCLUDE_DIR})
  message(STATUS "QMCKL Library lib dirs           :: " ${QMCKL_LIBRARY})
  message("                                    ")
  add_definitions(-DQMCKL_FOUND=\"${QMCKL_FOUND}\")
  link_libraries(${QMCKL_LIBRARIES})
  include_directories( ${QMCKL_INCLUDE_DIRS} )
endif(QMCKL_FOUND)

#
set(NVFORTRAN_PATH "" CACHE PATH "Path to CUDA executable nvfortran and nvcc")
if (ENABLE_GPU)
   find_package(CUDA)
   find_package(CUDAToolkit)
endif(ENABLE_GPU)

if (CUDA_FOUND)
  message(" ")
  message(STATUS "Is CUDA found                   :: " ${CUDA_FOUND})
  message(STATUS "CUDA version                    :: " ${CUDA_VERSION})
  message(STATUS "CUDA toolkit directory          :: " ${CUDA_TOOLKIT_ROOT_DIR})
endif()

#  documentation requirements
if (BUILD_DOC)
  find_package(DOXYGEN)
endif(BUILD_DOC)

if (ENABLE_GPU)
  list(APPEND CMAKE_PREFIX_PATH ${NVFORTRAN_PATH})
endif(ENABLE_GPU)

# Find MPI
if (ENABLE_MPI)
  find_package(MPI COMPONENTS Fortran REQUIRED)
endif(ENABLE_MPI)

# SIMD instructions
find_package(SIMD)

# system information
find_package(SystemInfo)

# Git information
find_package(GitInfo)
gitinfo(${CMAKE_SOURCE_DIR})

# List of Fortran flags for Nvidia's NVHPC compiler begins here
if(CMAKE_Fortran_COMPILER_ID MATCHES "NVHPC")
  list(APPEND Fortran_FLAGS "-O2" "-cpp" "-mcmodel=medium")
  list(APPEND Fortran_FLAGS "-D_MPI_")
  list(APPEND Fortran_FLAGS "-DCLUSTER")
  list(APPEND Fortran_FLAGS "-DPGI")
  list(APPEND Fortran_FLAGS "-DOPENACC")
  list(APPEND Fortran_FLAGS "-Mfree")
  list(APPEND Fortran_FLAGS "-mp=multicore,gpu")
  list(APPEND Fortran_FLAGS "-acc")
  list(APPEND Fortran_FLAGS "-gpu=cc80")
  list(APPEND Fortran_FLAGS "-Mcudalib=cublas")
  list(APPEND Fortran_FLAGS "-Mcuda=lineinfo")
  list(APPEND Fortran_FLAGS "-Minfo=mp,acc")
  list(APPEND Fortran_FLAGS "-gopt")
  list(APPEND Fortran_FLAGS "-traceback")
  list(APPEND Fortran_FLAGS "-Mextend")
  list(APPEND Fortran_FLAGS "-Mnoframe")

  #CUDALIB= -L$(CUDA_LIB) -lcufft -lcublasLt -lcublas -lcudart
  if (MKL_FOUND)
    list(APPEND Fortran_FLAGS "-m64")
  endif()
endif()
# List of Fortran flags for Nvidia's NVHPC compiler ends here

# List of Fortran flags for Fujitsu compiler begins here
if(CMAKE_Fortran_COMPILER_ID MATCHES "Fujitsu")
  message(STATUS "Fujitsu compiler detected :: ")
  list(APPEND Fortran_FLAGS "-O3" "-Cpp" "-Nalloc_assign" "-Fwide" "-fs" "-Kopenmp" "-Kparallel" "-Kfast" "-mcmodel=large" )
  list(APPEND Fortran_FLAGS "-D_MPI_")
  list(APPEND Fortran_FLAGS "-DCLUSTER")
  if (TREXIO_FOUND)
     list(APPEND Fortran_FLAGS "-L${TREXIO_LIBRARY} -ltrexio -I${TREXIO_INCLUDE_DIR}")
  endif()
endif()
# List of Fortran flags for Fujitsu compiler ends here

# List of Fortran flags for GNU compiler begins here
if(CMAKE_Fortran_COMPILER_ID MATCHES "GNU")
  list(APPEND Fortran_FLAGS "-O2" "-cpp" "-mcmodel=large" "-ffree-line-length-none")
  list(APPEND Fortran_FLAGS "-D_MPI_")
  list(APPEND Fortran_FLAGS "-DCLUSTER")
  if(CMAKE_BUILD_TYPE MATCHES "DEBUG")
    list(APPEND Fortran_FLAGS "-fcheck=all" "-fbacktrace"
        "-g" "-Wall" "-Wextra"
        "-Wno-unused" "-Wno-conversion" "-Wno-unused-dummy-argument"
        "-Wno-character-truncation" "-Wno-compare-reals"
        "-Wno-function-elimination"
        "-fno-check-array-temporaries"
        "-std=f2018"
	#"-Wintrinsics-std"
	"-std=legacy"
	#"-Werror"
        # "-ffpe-trap=invalid,zero,overflow"
        )
  endif()
#  if (TREXIO_FOUND)
#    list(APPEND Fortran_FLAGS "-ltrexio")
#  endif()

  set(CMAKE_Fortran_FORMAT_FIXED_FLAG "-ffixed-form -ffixed-line-length-132 -fno-automatic")

  if (MKL_FOUND)
    #list(APPEND Fortran_FLAGS "-fdefault-integer-8")
    list(APPEND Fortran_FLAGS "-m64")
  endif()
  # List of Fortran flags for GNU compiler ends here

# List of Fortran flags for Intel's ifort compiler begins here
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
  list(APPEND Fortran_FLAGS "-O2" "-diag-disable=all")
  list(APPEND Fortran_FLAGS "-fPIC")
  list(APPEND Fortran_FLAGS "-implicitnone")
  list(APPEND Fortran_FLAGS "-ipo")
  list(APPEND Fortran_FLAGS "-finline" "-ip" "-align" "array64byte" "-fma" "-ftz" "-fomit-frame-pointer")
	list(APPEND Fortran_FLAGS "-fpp" "-mcmodel=small" "-shared-intel" "-dyncom=grid3d_data,orbital_num_spl,orbital_num_lag,orbital_num_spl2,grid3d_data" )
  list(APPEND Fortran_FLAGS "-D_MPI_")
  list(APPEND Fortran_FLAGS "-DCLUSTER")
  if(CMAKE_BUILD_TYPE MATCHES "DEBUG")
    list(APPEND Fortran_FLAGS "-O0" "-diag-enable=all" "-traceback" "-g" "-check" "all" )
  else()
  endif()
  if (TREXIO_FOUND)
    list(APPEND Fortran_FLAGS "-ltrexio")
  endif()
  set(CMAKE_Fortran_FORMAT_FIXED_FLAG "-free")
  # List of Fortran flags for Intel's ifort compiler ends here

# List of Fortran flags for Intel's LLVM based compiler begins here
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM")
  list(APPEND Fortran_FLAGS "-O2")
  list(APPEND Fortran_FLAGS "-fPIC")
  list(APPEND Fortran_FLAGS "-implicitnone")
  list(APPEND Fortran_FLAGS "-finline" "-align" "array64byte" "-fma" "-ftz" "-fomit-frame-pointer")
	list(APPEND Fortran_FLAGS "-fpp" "-mcmodel=small" "-shared-intel" "-dyncom=grid3d_data,orbital_num_spl,orbital_num_lag,orbital_num_spl2,grid3d_data" )
  list(APPEND Fortran_FLAGS "-D_MPI_")
  list(APPEND Fortran_FLAGS "-DCLUSTER")
  if(CMAKE_BUILD_TYPE MATCHES "DEBUG")
    list(APPEND Fortran_FLAGS "-O0" "-diag-enable=all" "-traceback" "-g" "-check" "all" )
  else()
  endif()
  if (TREXIO_FOUND)
    list(APPEND Fortran_FLAGS "-ltrexio")
  endif()
  set(CMAKE_Fortran_FORMAT_FIXED_FLAG "-free")
  # List of Fortran flags for Intel's LLVM based compiler ends here

#List of Fortran flags for LLVM "classic" Flang based compiler begins here
	#This include flang and aocc-flang and shouldn't be confused with flang-new (LLVMFlang in cmake)
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Flang")
  list(APPEND Fortran_FLAGS "-O2" "-cpp" "-mcmodel=large")
  list(APPEND Fortran_FLAGS "-D_MPI_")
  list(APPEND Fortran_FLAGS "-DCLUSTER")
  if (TREXIO_FOUND)
    list(APPEND Fortran_FLAGS "-ltrexio")
  endif()

  set(CMAKE_Fortran_FORMAT_FIXED_FLAG "-ffixed-form -ffixed-line-length-132")

#List of Fortran flags for LLVM Flang based compiler ends here

elseif(Fortran_COMPILER_ID MATCHES "PGI")
  list(APPEND CMAKE_Fortran_FLAGS "-Mfreeform -Mdclchk -Mstandard -Mallocatable=03")
endif()

message("")
message(STATUS "Fortran compiler flags   : " )
foreach(flag ${Fortran_FLAGS})
  message("                                    :: " ${flag})
endforeach(flag)


## Subdirectories
# Include the following subdirectories
add_subdirectory(src)
add_subdirectory(tools)
add_subdirectory(lib)

## Testing
MESSAGE(STATUS " Tests are enabled ::  cd build; ctest")
enable_testing()
add_subdirectory(tests)

#Packaging
set(CPACK_ARCHIVE_COMPONENT_INSTALL 1)
set(CPACK_ARCHIVE_GENERATOR "TBZ2")
set(CPACK_SOURCE_GENERATOR "ZIP")
set(CPACK_PACKAGE_VERSION "2.3.0")
set(CPACK_PACKAGE_NAME "CHAMP")
set(CPACK_ARCHIVE_FILE_NAME "CHAMP-v2.3.0.zip")
set(CPACK_PACKAGE_VERSION "v2.3.0")
set(CPACK_PACKAGE_VERSION_MAJOR "2")
set(CPACK_PACKAGE_VERSION_MINOR "3")
set(CPACK_PACKAGE_VERSION_PATCH "0")
include(CPack)