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allow to always build the C++-only parts of the MESONT package

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This commit is contained in:
Axel Kohlmeyer
2023-01-06 21:43:29 -05:00
parent 3036f8d4c6
commit f1471725e9
2 changed files with 80 additions and 16 deletions
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23
cmake/CMakeLists.txt
View File

@ -265,7 +265,6 @@ set(STANDARD_PACKAGES
MC
MDI
MEAM
MESONT
MGPT
MISC
ML-HDNNP
@ -309,8 +308,9 @@ set(STANDARD_PACKAGES
YAFF)
set(SUFFIX_PACKAGES CORESHELL GPU KOKKOS OPT INTEL OPENMP)
set(EXTRA_PACKAGES MESONT)
foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
foreach(PKG ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES})
option(PKG_${PKG} "Build ${PKG} Package" OFF)
endforeach()
@ -520,7 +520,7 @@ else()
set(CUDA_REQUEST_PIC)
endif()
foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF
foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE MESONT NETCDF
PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM LATTE MSCG COMPRESS ML-PACE LEPTON)
if(PKG_${PKG_WITH_INCL})
include(Packages/${PKG_WITH_INCL})
@ -566,7 +566,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR})
########################################################
# Fetch missing external files and archives for packages
########################################################
foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
foreach(PKG ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES})
if(PKG_${PKG})
FetchPotentials(${LAMMPS_SOURCE_DIR}/${PKG} ${LAMMPS_POTENTIALS_DIR})
endif()
@ -618,18 +618,9 @@ endforeach()
##############################################
# add lib sources of (simple) enabled packages
############################################
foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT)
foreach(PKG_LIB POEMS ATC AWPMD H5MD)
if(PKG_${PKG_LIB})
string(TOLOWER "${PKG_LIB}" PKG_LIB)
if(PKG_LIB STREQUAL "mesont")
enable_language(Fortran)
file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${CONFIGURE_DEPENDS}
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.f90)
else()
file(GLOB_RECURSE ${PKG_LIB}_SOURCES ${CONFIGURE_DEPENDS}
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.c
${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}/[^.]*.cpp)
endif()
add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES})
set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE})
target_link_libraries(lammps PRIVATE ${PKG_LIB})
@ -713,7 +704,7 @@ target_include_directories(lammps PRIVATE ${LAMMPS_STYLE_HEADERS_DIR})
######################################
set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n")
set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n")
set(temp_PKG_LIST ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
set(temp_PKG_LIST ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES})
list(SORT temp_PKG_LIST)
foreach(PKG ${temp_PKG_LIST})
if(PKG_${PKG})
@ -917,7 +908,7 @@ message(STATUS "<<< Build configuration >>>
# Print package summary
###############################################################################
set(ENABLED_PACKAGES)
foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
foreach(PKG ${STANDARD_PACKAGES} ${EXTRA_PACKAGES} ${SUFFIX_PACKAGES})
if(PKG_${PKG})
list(APPEND ENABLED_PACKAGES ${PKG})
endif()

73
cmake/Modules/Packages/MESONT.cmake Normal file
View File

@ -0,0 +1,73 @@
set(MESONT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/MESONT)
include(StyleHeaderUtils)
include(CheckLanguage)
# always include C++-only sources
file(GLOB MESONT_SOURCES ${CONFIGURE_DEPENDS} ${MESONT_SOURCES_DIR}/[^.]*mesocnt*.cpp)
file(GLOB MESONT_HEADERS ${CONFIGURE_DEPENDS} ${MESONT_SOURCES_DIR}/[^.]*mesocnt*.h)
# remove derived class when base class is not available
if(NOT PKG_MOLECULE)
list(REMOVE_ITEM MESONT_SOURCES ${MESONT_SOURCES_DIR}/bond_mesocnt.cpp)
list(REMOVE_ITEM MESONT_HEADERS ${MESONT_SOURCES_DIR}/bond_mesocnt.h)
endif()
# include styles dependent on Fortran library only when Fortran is available.
check_language(Fortran)
if(CMAKE_Fortran_COMPILER)
enable_language(Fortran)
file(GLOB MESONT_LIB_SOURCES ${CONFIGURE_DEPENDS} ${LAMMPS_LIB_SOURCE_DIR}/mesont/[^.]*.f90)
add_library(mesont STATIC ${MESONT_LIB_SOURCES})
set_target_properties(mesont PROPERTIES OUTPUT_NAME lammps_mesont${LAMMPS_MACHINE})
target_link_libraries(lammps PRIVATE mesont)
list(APPEND MESONT_SOURCES ${MESONT_SOURCES_DIR}/pair_mesont_tpm.cpp)
list(APPEND MESONT_SOURCES ${MESONT_SOURCES_DIR}/atom_vec_mesont.cpp)
list(APPEND MESONT_SOURCES ${MESONT_SOURCES_DIR}/compute_mesont.cpp)
list(APPEND MESONT_HEADERS ${MESONT_SOURCES_DIR}/pair_mesont_tpm.h)
list(APPEND MESONT_HEADERS ${MESONT_SOURCES_DIR}/atom_vec_mesont.h)
list(APPEND MESONT_HEADERS ${MESONT_SOURCES_DIR}/compute_mesont.h)
endif()
# check for package files in src directory due to old make system
DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${MESONT_SOURCES} ${MESONT_HEADERS})
# manually register style headers
get_property(alist GLOBAL PROPERTY ANGLE)
get_property(blist GLOBAL PROPERTY BOND)
get_property(clist GLOBAL PROPERTY COMPUTE)
get_property(plist GLOBAL PROPERTY PAIR)
get_property(vlist GLOBAL PROPERTY ATOM_VEC)
foreach(fname ${MESONT_HEADERS})
file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX ANGLE_CLASS)
if(is_style)
list(APPEND alist ${fname})
endif()
file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX BOND_CLASS)
if(is_style)
list(APPEND blist ${fname})
endif()
file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX COMPUTE_CLASS)
if(is_style)
list(APPEND clist ${fname})
endif()
file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX PAIR_CLASS)
if(is_style)
list(APPEND plist ${fname})
endif()
file(STRINGS ${fname} is_style LIMIT_COUNT 1 REGEX ATOM_CLASS)
if(is_style)
list(APPEND vlist ${fname})
endif()
endforeach()
set_property(GLOBAL PROPERTY ANGLE "${alist}")
set_property(GLOBAL PROPERTY BOND "${blist}")
set_property(GLOBAL PROPERTY COMPUTE "${clist}")
set_property(GLOBAL PROPERTY PAIR "${plist}")
set_property(GLOBAL PROPERTY ATOM_VEC "${vlist}")
target_sources(lammps PRIVATE ${MESONT_SOURCES})
target_include_directories(lammps PRIVATE ${MESONT_SOURCES_DIR})
RegisterPackages(${MESONT_SOURCES_DIR})