diff options
Diffstat (limited to 'lammps/573.diff')
| -rw-r--r-- | lammps/573.diff | 1073 |
1 files changed, 0 insertions, 1073 deletions
diff --git a/lammps/573.diff b/lammps/573.diff deleted file mode 100644 index 45ad3b4..0000000 --- a/lammps/573.diff +++ /dev/null @@ -1,1073 +0,0 @@ -diff --git a/.gitignore b/.gitignore -index 74e511515e..50b970249a 100644 ---- a/.gitignore -+++ b/.gitignore -@@ -32,3 +32,11 @@ log.cite - .Trashes - ehthumbs.db - Thumbs.db -+ -+#cmake -+/build* -+/CMakeCache.txt -+/CMakeFiles/ -+/Makefile -+/cmake_install.cmake -+/lmp -diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt -new file mode 100644 -index 0000000000..15a87b7f6e ---- /dev/null -+++ b/cmake/CMakeLists.txt -@@ -0,0 +1,542 @@ -+######################################## -+# CMake build system -+# This file is part of LAMMPS -+# Created by Christoph Junghans and Richard Berger -+cmake_minimum_required(VERSION 3.1) -+ -+project(lammps) -+set(SOVERSION 0) -+set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) -+set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) -+set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) -+ -+#To not conflict with old Makefile build system, we build everything here -+file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) -+file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) -+list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) -+ -+# Cmake modules/macros are in a subdirectory to keep this file cleaner -+set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) -+ -+if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) -+ #release comes with -O3 by default -+ set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) -+endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) -+ -+foreach(STYLE_FILE style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h -+ style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_nbin.h style_npair.h style_nstencil.h -+ style_ntopo.h style_pair.h style_reader.h style_region.h) -+ if(EXISTS ${LAMMPS_SOURCE_DIR}/${STYLE_FILE}) -+ message(FATAL_ERROR "There is a ${STYLE_FILE} in ${LAMMPS_SOURCE_DIR}, please clean up the source directory first") -+ endif() -+endforeach() -+ -+enable_language(CXX) -+ -+###################################################################### -+# compiler tests -+# these need ot be done early (before further tests). -+##################################################################### -+include(CheckCCompilerFlag) -+ -+######################################################################## -+# User input options # -+######################################################################## -+option(BUILD_SHARED_LIBS "Build shared libs" OFF) -+option(INSTALL_LIB "Install lammps library and header" ON) -+include(GNUInstallDirs) -+ -+set(LAMMPS_LINK_LIBS) -+option(ENABLE_MPI "Build MPI version" OFF) -+if(ENABLE_MPI) -+ find_package(MPI REQUIRED) -+ include_directories(${MPI_C_INCLUDE_PATH}) -+ list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES}) -+ option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) -+ if(LAMMPS_LONGLONG_TO_LONG) -+ add_definitions(-DLAMMPS_LONGLONG_TO_LONG) -+ endif() -+else() -+ file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) -+ list(APPEND LIB_SOURCES ${MPI_SOURCES}) -+ include_directories(${LAMMPS_SOURCE_DIR}/STUBS) -+endif() -+ -+set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit") -+set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL) -+add_definitions(-D${LAMMPS_SIZE_LIMIT}) -+ -+set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS") -+add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) -+ -+option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) -+ -+option(ENABLE_TESTING "Enable testing" OFF) -+if(ENABLE_TESTING) -+ enable_testing() -+endif(ENABLE_TESTING) -+ -+option(ENABLE_ALL "Build all default packages" OFF) -+set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR -+ KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ -+ REAX REPLICA RIGID SHOCK SNAP SRD) -+set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS -+ USER-ATC USER-AWPMD USER-CGDNA -+ USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF -+ USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC -+ USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD -+ USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM) -+set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) -+foreach(PKG ${DEFAULT_PACKAGES}) -+ option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) -+endforeach() -+foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) -+ option(ENABLE_${PKG} "Build ${PKG} Package" OFF) -+endforeach() -+ -+macro(pkg_depends PKG1 PKG2) -+ if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2}) -+ message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}") -+ endif() -+endmacro() -+ -+pkg_depends(MPIIO MPI) -+pkg_depends(QEQ MANYBODY) -+pkg_depends(USER-ATC MANYBODY) -+pkg_depends(USER-H5MD MPI) -+pkg_depends(USER-LB MPI) -+pkg_depends(USER-MISC MANYBODY) -+pkg_depends(USER-PHONON KSPACE) -+ -+if(ENABLE_BODY AND ENABLE_POEMS) -+ message(FATAL_ERROR "BODY and POEMS cannot be enabled at the same time") -+endif() -+ -+###################################################### -+# packages with special compiler needs or external libs -+###################################################### -+if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM) -+ enable_language(Fortran) -+endif() -+ -+if(ENABLE_KOKKOS OR ENABLE_MSCG) -+ # starting with CMake 3.1 this is all you have to do to enforce C++11 -+ set(CMAKE_CXX_STANDARD 11) # C++11... -+ set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required... -+ set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 -+endif() -+ -+if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL) -+ find_package(OpenMP REQUIRED) -+ set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") -+ set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") -+endif() -+ -+if(ENABLE_KSPACE) -+ set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package") -+ set_property(CACHE FFT PROPERTY STRINGS KISSFFT FFTW3 MKL FFTW2) -+ if(NOT FFT STREQUAL "KISSFFT") -+ find_package(${FFT} REQUIRED) -+ add_definitions(-DFFT_${FFT}) -+ include_directories(${${FFT}_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) -+ endif() -+ set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") -+ set_property(CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) -+ if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY") -+ add_definitions(-D${PACK_OPTIMIZATION}) -+ endif() -+endif() -+ -+if(ENABLE_MISC) -+ option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF) -+ if(LAMMPS_XDR) -+ add_definitions(-DLAMMPS_XDR) -+ endif() -+endif() -+ -+if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP) -+ find_package(LAPACK) -+ if(LAPACK_FOUND) -+ list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES}) -+ else() -+ enable_language(Fortran) -+ file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f) -+ list(APPEND LIB_SOURCES ${LAPACK_SOURCES}) -+ endif() -+endif() -+ -+if(ENABLE_PYTHON) -+ find_package(PythonInterp REQUIRED) -+ find_package(PythonLibs REQUIRED) -+ add_definitions(-DLMP_PYTHON) -+ include_directories(${PYTHON_INCLUDE_DIR}) -+ list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) -+ if(NOT PYTHON_INSTDIR) -+ execute_process(COMMAND ${PYTHON_EXECUTABLE} -+ -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" -+ OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) -+ endif() -+ install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) -+ if(NOT BUILD_SHARED_LIBS) -+ message(FATAL_ERROR "Python package need lammps to be build shared, -DBUILD_SHARED_LIBS=ON") -+ endif() -+endif() -+ -+find_package(JPEG) -+if(JPEG_FOUND) -+ add_definitions(-DLAMMPS_JPEG) -+ include_directories(${JPEG_INCLUDE_DIR}) -+ list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES}) -+endif() -+ -+find_package(PNG) -+find_package(ZLIB) -+if(PNG_FOUND AND ZLIB_FOUND) -+ include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES}) -+ add_definitions(-DLAMMPS_PNG) -+endif() -+ -+find_program(GZIP_EXECUTABLE gzip) -+find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE) -+if(GZIP_FOUND) -+ add_definitions(-DLAMMPS_GZIP) -+endif() -+ -+find_program(FFMPEG_EXECUTABLE ffmpeg) -+find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE) -+if(FFMPEG_FOUND) -+ add_definitions(-DLAMMPS_FFMPEG) -+endif() -+ -+if(ENABLE_VORONOI) -+ find_package(VORO REQUIRED) #some distros -+ include_directories(${VORO_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES}) -+endif() -+ -+if(ENABLE_USER-MOLFILE) -+ list(APPEND LAMMPS_LINK_LIBS ${CMAKE_DL_LIBS}) -+endif() -+ -+if(ENABLE_USER-NETCDF) -+ find_package(NetCDF REQUIRED) -+ include_directories(NETCDF_INCLUDE_DIR) -+ list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY}) -+ add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) -+endif() -+ -+if(ENABLE_USER-SMD) -+ find_package(Eigen3 REQUIRED) -+ include_directories(${EIGEN3_INCLUDE_DIR}) -+endif() -+ -+if(ENABLE_USER-QUIP) -+ find_package(QUIP REQUIRED) -+ list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) -+endif() -+ -+if(ENABLE_USER-QMMM) -+ find_package(QE REQUIRED) -+ include_directories(${QE_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) -+endif() -+ -+if(ENABLE_USER-AWPMD) -+ include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact -+ ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) -+endif() -+ -+if(ENABLE_USER-H5MD) -+ find_package(HDF5 REQUIRED) -+ list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES}) -+ include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include) -+endif() -+ -+if(ENABLE_USER-VTK) -+ find_package(VTK REQUIRED NO_MODULE) -+ include(${VTK_USE_FILE}) -+ add_definitions(-DLAMMPS_VTK) -+ list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES}) -+endif() -+ -+if(ENABLE_KIM) -+ find_package(KIM REQUIRED) -+ list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES}) -+ include_directories(${KIM_INCLUDE_DIRS}) -+endif() -+ -+if(ENABLE_MSCG) -+ find_package(GSL REQUIRED) -+ set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) -+ set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip) -+ set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src) -+ if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR}) -+ if(NOT EXISTS ${MSCG_TARBALL}) -+ message(STATUS "Downloading ${MSCG_TARBALL}") -+ file(DOWNLOAD -+ https://github.com/uchicago-voth/MSCG-release/archive/master.zip -+ ${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master -+ endif() -+ message(STATUS "Unpacking ${MSCG_TARBALL}") -+ execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL} -+ WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg) -+ endif() -+ file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp) -+ list(APPEND LIB_SOURCES ${MSCG_SOURCES}) -+ foreach(MSCG_SOURCE ${MSCG_SOURCES}) -+ set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS -+ DIMENSION=3 _exclude_gromacs=1) -+ endforeach() -+ include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES}) -+endif() -+ -+######################################################################## -+# Basic system tests (standard libraries, headers, functions, types) # -+######################################################################## -+include(CheckIncludeFile) -+foreach(HEADER math.h) -+ check_include_file(${HEADER} FOUND_${HEADER}) -+ if(NOT FOUND_${HEADER}) -+ message(FATAL_ERROR "Could not find needed header - ${HEADER}") -+ endif(NOT FOUND_${HEADER}) -+endforeach(HEADER) -+ -+set(MATH_LIBRARIES "m" CACHE STRING "math library") -+mark_as_advanced( MATH_LIBRARIES ) -+include(CheckLibraryExists) -+foreach(FUNC sin cos) -+ check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES}) -+ if(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) -+ message(FATAL_ERROR "Could not find needed math function - ${FUNC}") -+ endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) -+endforeach(FUNC) -+list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES}) -+ -+###################################### -+# Generate Basic Style files -+###################################### -+include(StyleHeaderUtils) -+RegisterStyles(${LAMMPS_SOURCE_DIR}) -+ -+############################################## -+# add sources of enabled packages -+############################################ -+foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES}) -+ if(ENABLE_${PKG}) -+ set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) -+ -+ # detects styles in package and adds them to global list -+ RegisterStyles(${${PKG}_SOURCES_DIR}) -+ -+ file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) -+ list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) -+ include_directories(${${PKG}_SOURCES_DIR}) -+ endif() -+endforeach() -+ -+############################################## -+# add lib sources of (simple) enabled packages -+############################################ -+foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD -+ USER-MOLFILE USER-QMMM) -+ if(ENABLE_${SIMPLE_LIB}) -+ string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") -+ string(TOLOWER "${SIMPLE_LIB}" INC_DIR) -+ file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F -+ ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp) -+ list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES}) -+ include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}) -+ endif() -+endforeach() -+ -+###################################################################### -+# packages which selectively include variants based on enabled styles -+# e.g. accelerator packages -+###################################################################### -+if(ENABLE_USER-OMP) -+ set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) -+ set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp -+ ${USER-OMP_SOURCES_DIR}/thr_omp.cpp -+ ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp -+ ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp) -+ set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}") -+ -+ # detects styles which have USER-OMP version -+ RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES) -+ -+ get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) -+ -+ list(APPEND LIB_SOURCES ${USER-OMP_SOURCES}) -+ include_directories(${USER-OMP_SOURCES_DIR}) -+endif() -+ -+if(ENABLE_KOKKOS) -+ set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) -+ set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) -+ add_definitions(-DLMP_KOKKOS) -+ add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) -+ -+ set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src -+ ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src -+ ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src -+ ${LAMMPS_LIB_KOKKOS_BIN_DIR}) -+ include_directories(${Kokkos_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS kokkos) -+ -+ set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) -+ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) -+ set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") -+ -+ # detects styles which have KOKKOS version -+ RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) -+ -+ get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) -+ -+ list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) -+ include_directories(${KOKKOS_PKG_SOURCES_DIR}) -+endif() -+ -+if(ENABLE_OPT) -+ set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT) -+ set(OPT_SOURCES) -+ set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}") -+ -+ # detects styles which have OPT version -+ RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES) -+ -+ get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES) -+ -+ list(APPEND LIB_SOURCES ${OPT_SOURCES}) -+ include_directories(${OPT_SOURCES_DIR}) -+endif() -+ -+if(ENABLE_USER-INTEL) -+ set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL) -+ set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h -+ ${USER-INTEL_SOURCES_DIR}/intel_buffers.h -+ ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp -+ ${USER-INTEL_SOURCES_DIR}/math_extra_intel.h -+ ${USER-INTEL_SOURCES_DIR}/nbin_intel.h -+ ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp -+ ${USER-INTEL_SOURCES_DIR}/npair_intel.h -+ ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp -+ ${USER-INTEL_SOURCES_DIR}/intel_simd.h -+ ${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h) -+ -+ set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}") -+ -+ # detects styles which have USER-INTEL version -+ RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES) -+ -+ get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES) -+ -+ list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES}) -+ include_directories(${USER-INTEL_SOURCES_DIR}) -+endif() -+ -+if(ENABLE_GPU) -+ find_package(CUDA REQUIRED) -+ find_program(BIN2C bin2c) -+ if(NOT BIN2C) -+ message(FATAL_ERROR "Couldn't find bin2c") -+ endif() -+ include_directories(${CUDA_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) -+ set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size") -+ set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) -+ add_definitions(-D_${GPU_PREC}) -+ add_definitions(-DNV_KERNEL -DUCL_CUDADR) -+ option(CUDPP_OPT "Enable CUDPP_OPT" ON) -+ -+ set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) -+ set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) -+ -+ set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") -+ -+ # detects styles which have GPU version -+ RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES) -+ -+ get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) -+ -+ file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp) -+ file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu) -+ file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) -+ list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) -+ include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu) -+ if(CUDPP_OPT) -+ include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) -+ add_definitions(-DCUDPP_OPT) -+ file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp) -+ file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu) -+ endif() -+ cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>) -+ file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) -+ foreach(CU_OBJ ${GPU_OBJS}) -+ get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) -+ string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}") -+ add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h -+ COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h -+ DEPENDS ${CU_OBJ} -+ COMMENT "Generating ${CU_NAME}_cubin.h") -+ list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) -+ if(${CU_NAME} STREQUAL "pppm_d") #pppm_d doesn't get linked into the lib -+ set(CU_FORBIDDEN_OBJ "${CU_OBJ}") -+ endif() -+ endforeach() -+ list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}") -+ list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS}) -+ set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") -+endif() -+ -+###################################################### -+# Generate style headers based on global list of -+# styles registered during package selection -+###################################################### -+set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles) -+ -+GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) -+ -+include_directories(${LAMMPS_SOURCE_DIR}) -+include_directories(${LAMMPS_STYLE_HEADERS_DIR}) -+ -+########################################### -+# Actually add executable and lib to build -+############################################ -+add_library(lammps ${LIB_SOURCES}) -+target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) -+set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) -+if(INSTALL_LIB) -+ install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) -+ install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) -+elseif(BUILD_SHARED_LIBS) -+ message(FATAL_ERROR "Shared library has to be installed, use -DBUILD_SHARED_LIBS=ON to install lammps with a library") -+endif() -+ -+add_executable(lmp ${LMP_SOURCES}) -+target_link_libraries(lmp lammps) -+install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) -+if(ENABLE_TESTING) -+ add_test(ShowHelp lmp -help) -+endif() -+ -+################################## -+# Print package summary -+################################## -+foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES}) -+ if(ENABLE_${PKG}) -+ message(STATUS "Building package: ${PKG}") -+ endif() -+endforeach() -diff --git a/cmake/Modules/FindFFTW2.cmake b/cmake/Modules/FindFFTW2.cmake -new file mode 100644 -index 0000000000..c77e6cf8e9 ---- /dev/null -+++ b/cmake/Modules/FindFFTW2.cmake -@@ -0,0 +1,22 @@ -+# - Find fftw2 -+# Find the native FFTW2 headers and libraries. -+# -+# FFTW2_INCLUDE_DIRS - where to find fftw2.h, etc. -+# FFTW2_LIBRARIES - List of libraries when using fftw2. -+# FFTW2_FOUND - True if fftw2 found. -+# -+ -+find_path(FFTW2_INCLUDE_DIR fftw.h) -+ -+find_library(FFTW2_LIBRARY NAMES fftw) -+ -+set(FFTW2_LIBRARIES ${FFTW2_LIBRARY}) -+set(FFTW2_INCLUDE_DIRS ${FFTW2_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set FFTW2_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(FFTW2 DEFAULT_MSG FFTW2_LIBRARY FFTW2_INCLUDE_DIR) -+ -+mark_as_advanced(FFTW2_INCLUDE_DIR FFTW2_LIBRARY ) -diff --git a/cmake/Modules/FindFFTW3.cmake b/cmake/Modules/FindFFTW3.cmake -new file mode 100644 -index 0000000000..552bcc4257 ---- /dev/null -+++ b/cmake/Modules/FindFFTW3.cmake -@@ -0,0 +1,25 @@ -+# - Find fftw3 -+# Find the native FFTW3 headers and libraries. -+# -+# FFTW3_INCLUDE_DIRS - where to find fftw3.h, etc. -+# FFTW3_LIBRARIES - List of libraries when using fftw3. -+# FFTW3_FOUND - True if fftw3 found. -+# -+ -+find_package(PkgConfig) -+ -+pkg_check_modules(PC_FFTW3 fftw3) -+find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS}) -+ -+find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS}) -+ -+set(FFTW3_LIBRARIES ${FFTW3_LIBRARY}) -+set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR) -+ -+mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY ) -diff --git a/cmake/Modules/FindKIM.cmake b/cmake/Modules/FindKIM.cmake -new file mode 100644 -index 0000000000..a01f817cf6 ---- /dev/null -+++ b/cmake/Modules/FindKIM.cmake -@@ -0,0 +1,22 @@ -+# - Find kim -+# Find the native KIM headers and libraries. -+# -+# KIM_INCLUDE_DIRS - where to find kim.h, etc. -+# KIM_LIBRARIES - List of libraries when using kim. -+# KIM_FOUND - True if kim found. -+# -+ -+find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1) -+ -+find_library(KIM_LIBRARY NAMES kim-api-v1) -+ -+set(KIM_LIBRARIES ${KIM_LIBRARY}) -+set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set KIM_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(KIM DEFAULT_MSG KIM_LIBRARY KIM_INCLUDE_DIR) -+ -+mark_as_advanced(KIM_INCLUDE_DIR KIM_LIBRARY ) -diff --git a/cmake/Modules/FindMKL.cmake b/cmake/Modules/FindMKL.cmake -new file mode 100644 -index 0000000000..4246062103 ---- /dev/null -+++ b/cmake/Modules/FindMKL.cmake -@@ -0,0 +1,22 @@ -+# - Find mkl -+# Find the native MKL headers and libraries. -+# -+# MKL_INCLUDE_DIRS - where to find mkl.h, etc. -+# MKL_LIBRARIES - List of libraries when using mkl. -+# MKL_FOUND - True if mkl found. -+# -+ -+find_path(MKL_INCLUDE_DIR mkl_dfti.h HINTS $ENV{MKLROOT}/include) -+ -+find_library(MKL_LIBRARY NAMES mkl_rt HINTS $ENV{MKLROOT}/lib $ENV{MKLROOT}/lib/intel64) -+ -+set(MKL_LIBRARIES ${MKL_LIBRARY}) -+set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(MKL DEFAULT_MSG MKL_LIBRARY MKL_INCLUDE_DIR) -+ -+mark_as_advanced(MKL_INCLUDE_DIR MKL_LIBRARY ) -diff --git a/cmake/Modules/FindNetCDF.cmake b/cmake/Modules/FindNetCDF.cmake -new file mode 100644 -index 0000000000..a28c959acf ---- /dev/null -+++ b/cmake/Modules/FindNetCDF.cmake -@@ -0,0 +1,118 @@ -+# - Find NetCDF -+# Find the native NetCDF includes and library -+# -+# NETCDF_INCLUDE_DIR - user modifiable choice of where netcdf headers are -+# NETCDF_LIBRARY - user modifiable choice of where netcdf libraries are -+# -+# Your package can require certain interfaces to be FOUND by setting these -+# -+# NETCDF_CXX - require the C++ interface and link the C++ library -+# NETCDF_F77 - require the F77 interface and link the fortran library -+# NETCDF_F90 - require the F90 interface and link the fortran library -+# -+# Or equivalently by calling FindNetCDF with a COMPONENTS argument containing one or -+# more of "CXX;F77;F90". -+# -+# When interfaces are requested the user has access to interface specific hints: -+# -+# NETCDF_${LANG}_INCLUDE_DIR - where to search for interface header files -+# NETCDF_${LANG}_LIBRARY - where to search for interface libraries -+# -+# This module returns these variables for the rest of the project to use. -+# -+# NETCDF_FOUND - True if NetCDF found including required interfaces (see below) -+# NETCDF_LIBRARIES - All netcdf related libraries. -+# NETCDF_INCLUDE_DIRS - All directories to include. -+# NETCDF_HAS_INTERFACES - Whether requested interfaces were found or not. -+# NETCDF_${LANG}_INCLUDE_DIRS/NETCDF_${LANG}_LIBRARIES - C/C++/F70/F90 only interface -+# -+# Normal usage would be: -+# set (NETCDF_F90 "YES") -+# find_package (NetCDF REQUIRED) -+# target_link_libraries (uses_everthing ${NETCDF_LIBRARIES}) -+# target_link_libraries (only_uses_f90 ${NETCDF_F90_LIBRARIES}) -+ -+#search starting from user editable cache var -+if (NETCDF_INCLUDE_DIR AND NETCDF_LIBRARY) -+ # Already in cache, be silent -+ set (NETCDF_FIND_QUIETLY TRUE) -+endif () -+ -+set(USE_DEFAULT_PATHS "NO_DEFAULT_PATH") -+if(NETCDF_USE_DEFAULT_PATHS) -+ set(USE_DEFAULT_PATHS "") -+endif() -+ -+find_path (NETCDF_INCLUDE_DIR netcdf.h -+ HINTS "${NETCDF_DIR}/include") -+mark_as_advanced (NETCDF_INCLUDE_DIR) -+set (NETCDF_C_INCLUDE_DIRS ${NETCDF_INCLUDE_DIR}) -+ -+find_library (NETCDF_LIBRARY NAMES netcdf -+ HINTS "${NETCDF_DIR}/lib") -+mark_as_advanced (NETCDF_LIBRARY) -+ -+set (NETCDF_C_LIBRARIES ${NETCDF_LIBRARY}) -+ -+#start finding requested language components -+set (NetCDF_libs "") -+set (NetCDF_includes "${NETCDF_INCLUDE_DIR}") -+ -+get_filename_component (NetCDF_lib_dirs "${NETCDF_LIBRARY}" PATH) -+set (NETCDF_HAS_INTERFACES "YES") # will be set to NO if we're missing any interfaces -+ -+macro (NetCDF_check_interface lang header libs) -+ if (NETCDF_${lang}) -+ #search starting from user modifiable cache var -+ find_path (NETCDF_${lang}_INCLUDE_DIR NAMES ${header} -+ HINTS "${NETCDF_INCLUDE_DIR}" -+ HINTS "${NETCDF_${lang}_ROOT}/include" -+ ${USE_DEFAULT_PATHS}) -+ -+ find_library (NETCDF_${lang}_LIBRARY NAMES ${libs} -+ HINTS "${NetCDF_lib_dirs}" -+ HINTS "${NETCDF_${lang}_ROOT}/lib" -+ ${USE_DEFAULT_PATHS}) -+ -+ mark_as_advanced (NETCDF_${lang}_INCLUDE_DIR NETCDF_${lang}_LIBRARY) -+ -+ #export to internal varS that rest of project can use directly -+ set (NETCDF_${lang}_LIBRARIES ${NETCDF_${lang}_LIBRARY}) -+ set (NETCDF_${lang}_INCLUDE_DIRS ${NETCDF_${lang}_INCLUDE_DIR}) -+ -+ if (NETCDF_${lang}_INCLUDE_DIR AND NETCDF_${lang}_LIBRARY) -+ list (APPEND NetCDF_libs ${NETCDF_${lang}_LIBRARY}) -+ list (APPEND NetCDF_includes ${NETCDF_${lang}_INCLUDE_DIR}) -+ else () -+ set (NETCDF_HAS_INTERFACES "NO") -+ message (STATUS "Failed to find NetCDF interface for ${lang}") -+ endif () -+ endif () -+endmacro () -+ -+list (FIND NetCDF_FIND_COMPONENTS "CXX" _nextcomp) -+if (_nextcomp GREATER -1) -+ set (NETCDF_CXX 1) -+endif () -+list (FIND NetCDF_FIND_COMPONENTS "F77" _nextcomp) -+if (_nextcomp GREATER -1) -+ set (NETCDF_F77 1) -+endif () -+list (FIND NetCDF_FIND_COMPONENTS "F90" _nextcomp) -+if (_nextcomp GREATER -1) -+ set (NETCDF_F90 1) -+endif () -+NetCDF_check_interface (CXX netcdfcpp.h netcdf_c++) -+NetCDF_check_interface (F77 netcdf.inc netcdff) -+NetCDF_check_interface (F90 netcdf.mod netcdff) -+ -+#export accumulated results to internal varS that rest of project can depend on -+list (APPEND NetCDF_libs "${NETCDF_C_LIBRARIES}") -+set (NETCDF_LIBRARIES ${NetCDF_libs}) -+set (NETCDF_INCLUDE_DIRS ${NetCDF_includes}) -+ -+# handle the QUIETLY and REQUIRED arguments and set NETCDF_FOUND to TRUE if -+# all listed variables are TRUE -+include (FindPackageHandleStandardArgs) -+find_package_handle_standard_args (NetCDF -+ DEFAULT_MSG NETCDF_LIBRARIES NETCDF_INCLUDE_DIRS NETCDF_HAS_INTERFACES) -diff --git a/cmake/Modules/FindQE.cmake b/cmake/Modules/FindQE.cmake -new file mode 100644 -index 0000000000..4484bd4db2 ---- /dev/null -+++ b/cmake/Modules/FindQE.cmake -@@ -0,0 +1,29 @@ -+# - Find quantum-espresso -+# Find the native QE headers and libraries. -+# -+# QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc. -+# QE_LIBRARIES - List of libraries when using quantum-espresso. -+# QE_FOUND - True if quantum-espresso found. -+# -+ -+find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include) -+ -+find_library(QECOUPLE_LIBRARY NAMES qecouple) -+find_library(PW_LIBRARY NAMES pw) -+find_library(QEMOD_LIBRARY NAMES qemod) -+find_library(QEFFT_LIBRARY NAMES qefft) -+find_library(QELA_LIBRARY NAMES qela) -+find_library(CLIB_LIBRARY NAMES clib) -+find_library(IOTK_LIBRARY NAMES iotk) -+ -+ -+set(QE_LIBRARIES ${QECOUPLE_LIBRARY} ${PW_LIBRARY} ${QEMOD_LIBRARY} ${QEFFT_LIBRARY} ${QELA_LIBRARY} ${CLIB_LIBRARY} ${IOTK_LIBRARY}) -+set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(QE DEFAULT_MSG QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR) -+ -+mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY) -diff --git a/cmake/Modules/FindQUIP.cmake b/cmake/Modules/FindQUIP.cmake -new file mode 100644 -index 0000000000..4ee1baf4f8 ---- /dev/null -+++ b/cmake/Modules/FindQUIP.cmake -@@ -0,0 +1,18 @@ -+# - Find quip -+# Find the native QUIP libraries. -+# -+# QUIP_LIBRARIES - List of libraries when using fftw3. -+# QUIP_FOUND - True if fftw3 found. -+# -+ -+find_library(QUIP_LIBRARY NAMES quip) -+ -+set(QUIP_LIBRARIES ${QUIP_LIBRARY}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set QUIP_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(QUIP DEFAULT_MSG QUIP_LIBRARY) -+ -+mark_as_advanced(QUIP_LIBRARY) -diff --git a/cmake/Modules/FindVORO.cmake b/cmake/Modules/FindVORO.cmake -new file mode 100644 -index 0000000000..b0cccbcd1d ---- /dev/null -+++ b/cmake/Modules/FindVORO.cmake -@@ -0,0 +1,22 @@ -+# - Find voro++ -+# Find the native VORO headers and libraries. -+# -+# VORO_INCLUDE_DIRS - where to find voro++.hh, etc. -+# VORO_LIBRARIES - List of libraries when using voro++. -+# VORO_FOUND - True if voro++ found. -+# -+ -+find_path(VORO_INCLUDE_DIR voro++.hh PATH_SUFFIXES voro++) -+ -+find_library(VORO_LIBRARY NAMES voro++) -+ -+set(VORO_LIBRARIES ${VORO_LIBRARY}) -+set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set VORO_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(VORO DEFAULT_MSG VORO_LIBRARY VORO_INCLUDE_DIR) -+ -+mark_as_advanced(VORO_INCLUDE_DIR VORO_LIBRARY ) -diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake -new file mode 100644 -index 0000000000..9939a7505a ---- /dev/null -+++ b/cmake/Modules/StyleHeaderUtils.cmake -@@ -0,0 +1,132 @@ -+function(FindStyleHeaders path style_class file_pattern headers) -+ file(GLOB files "${path}/${file_pattern}*.h") -+ get_property(hlist GLOBAL PROPERTY ${headers}) -+ -+ foreach(file_name ${files}) -+ file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) -+ if(is_style) -+ list(APPEND hlist ${file_name}) -+ endif() -+ endforeach() -+ set_property(GLOBAL PROPERTY ${headers} "${hlist}") -+endfunction(FindStyleHeaders) -+ -+function(FindStyleHeadersExt path style_class extension headers sources) -+ get_property(hlist GLOBAL PROPERTY ${headers}) -+ get_property(slist GLOBAL PROPERTY ${sources}) -+ set(ext_list) -+ get_filename_component(abs_path "${path}" ABSOLUTE) -+ -+ foreach(file_name ${hlist}) -+ get_filename_component(basename ${file_name} NAME_WE) -+ set(ext_file_name "${abs_path}/${basename}_${extension}.h") -+ if(EXISTS "${ext_file_name}") -+ file(STRINGS ${ext_file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) -+ if(is_style) -+ list(APPEND ext_list ${ext_file_name}) -+ -+ set(source_file_name "${abs_path}/${basename}_${extension}.cpp") -+ if(EXISTS "${source_file_name}") -+ list(APPEND slist ${source_file_name}) -+ endif() -+ endif() -+ endif() -+ endforeach() -+ -+ list(APPEND hlist ${ext_list}) -+ set_property(GLOBAL PROPERTY ${headers} "${hlist}") -+ set_property(GLOBAL PROPERTY ${sources} "${slist}") -+endfunction(FindStyleHeadersExt) -+ -+function(CreateStyleHeader path filename) -+ math(EXPR N "${ARGC}-2") -+ -+ set(temp "") -+ if(N GREATER 0) -+ math(EXPR ARG_END "${ARGC}-1") -+ -+ foreach(IDX RANGE 2 ${ARG_END}) -+ list(GET ARGV ${IDX} FNAME) -+ get_filename_component(FNAME ${FNAME} NAME) -+ set(temp "${temp}#include \"${FNAME}\"\n") -+ endforeach() -+ endif() -+ message(STATUS "Generating ${filename}...") -+ file(WRITE "${path}/${filename}.tmp" "${temp}" ) -+ execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}") -+endfunction(CreateStyleHeader) -+ -+function(GenerateStyleHeader path property style) -+ get_property(files GLOBAL PROPERTY ${property}) -+ #message("${property} = ${files}") -+ CreateStyleHeader("${path}" "style_${style}.h" ${files}) -+endfunction(GenerateStyleHeader) -+ -+function(RegisterStyles search_path) -+ FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force -+ FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid -+ FindStyleHeaders(${search_path} BODY_CLASS body_ BODY ) # body ) # atom_vec_body -+ FindStyleHeaders(${search_path} BOND_CLASS bond_ BOND ) # bond ) # force -+ FindStyleHeaders(${search_path} COMMAND_CLASS "" COMMAND ) # command ) # input -+ FindStyleHeaders(${search_path} COMPUTE_CLASS compute_ COMPUTE ) # compute ) # modify -+ FindStyleHeaders(${search_path} DIHEDRAL_CLASS dihedral_ DIHEDRAL ) # dihedral ) # force -+ FindStyleHeaders(${search_path} DUMP_CLASS dump_ DUMP ) # dump ) # output write_dump -+ FindStyleHeaders(${search_path} FIX_CLASS fix_ FIX ) # fix ) # modify -+ FindStyleHeaders(${search_path} IMPROPER_CLASS improper_ IMPROPER ) # improper ) # force -+ FindStyleHeaders(${search_path} INTEGRATE_CLASS "" INTEGRATE ) # integrate ) # update -+ FindStyleHeaders(${search_path} KSPACE_CLASS "" KSPACE ) # kspace ) # force -+ FindStyleHeaders(${search_path} MINIMIZE_CLASS min_ MINIMIZE ) # minimize ) # update -+ FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor -+ FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor -+ FindStyleHeaders(${search_path} NSTENCIL_CLASS nstencil_ NSTENCIL ) # nstencil ) # neighbor -+ FindStyleHeaders(${search_path} NTOPO_CLASS ntopo_ NTOPO ) # ntopo ) # neighbor -+ FindStyleHeaders(${search_path} PAIR_CLASS pair_ PAIR ) # pair ) # force -+ FindStyleHeaders(${search_path} READER_CLASS reader_ READER ) # reader ) # read_dump -+ FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain -+endfunction(RegisterStyles) -+ -+function(RegisterStylesExt search_path extension sources) -+ FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources}) -+ FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources}) -+ FindStyleHeadersExt(${search_path} BODY_CLASS ${extension} BODY ${sources}) -+ FindStyleHeadersExt(${search_path} BOND_CLASS ${extension} BOND ${sources}) -+ FindStyleHeadersExt(${search_path} COMMAND_CLASS ${extension} COMMAND ${sources}) -+ FindStyleHeadersExt(${search_path} COMPUTE_CLASS ${extension} COMPUTE ${sources}) -+ FindStyleHeadersExt(${search_path} DIHEDRAL_CLASS ${extension} DIHEDRAL ${sources}) -+ FindStyleHeadersExt(${search_path} DUMP_CLASS ${extension} DUMP ${sources}) -+ FindStyleHeadersExt(${search_path} FIX_CLASS ${extension} FIX ${sources}) -+ FindStyleHeadersExt(${search_path} IMPROPER_CLASS ${extension} IMPROPER ${sources}) -+ FindStyleHeadersExt(${search_path} INTEGRATE_CLASS ${extension} INTEGRATE ${sources}) -+ FindStyleHeadersExt(${search_path} KSPACE_CLASS ${extension} KSPACE ${sources}) -+ FindStyleHeadersExt(${search_path} MINIMIZE_CLASS ${extension} MINIMIZE ${sources}) -+ FindStyleHeadersExt(${search_path} NBIN_CLASS ${extension} NBIN ${sources}) -+ FindStyleHeadersExt(${search_path} NPAIR_CLASS ${extension} NPAIR ${sources}) -+ FindStyleHeadersExt(${search_path} NSTENCIL_CLASS ${extension} NSTENCIL ${sources}) -+ FindStyleHeadersExt(${search_path} NTOPO_CLASS ${extension} NTOPO ${sources}) -+ FindStyleHeadersExt(${search_path} PAIR_CLASS ${extension} PAIR ${sources}) -+ FindStyleHeadersExt(${search_path} READER_CLASS ${extension} READER ${sources}) -+ FindStyleHeadersExt(${search_path} REGION_CLASS ${extension} REGION ${sources}) -+endfunction(RegisterStylesExt) -+ -+function(GenerateStyleHeaders output_path) -+ GenerateStyleHeader(${output_path} ANGLE angle ) # force -+ GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid -+ GenerateStyleHeader(${output_path} BODY body ) # atom_vec_body -+ GenerateStyleHeader(${output_path} BOND bond ) # force -+ GenerateStyleHeader(${output_path} COMMAND command ) # input -+ GenerateStyleHeader(${output_path} COMPUTE compute ) # modify -+ GenerateStyleHeader(${output_path} DIHEDRAL dihedral ) # force -+ GenerateStyleHeader(${output_path} DUMP dump ) # output write_dump -+ GenerateStyleHeader(${output_path} FIX fix ) # modify -+ GenerateStyleHeader(${output_path} IMPROPER improper ) # force -+ GenerateStyleHeader(${output_path} INTEGRATE integrate ) # update -+ GenerateStyleHeader(${output_path} KSPACE kspace ) # force -+ GenerateStyleHeader(${output_path} MINIMIZE minimize ) # update -+ GenerateStyleHeader(${output_path} NBIN nbin ) # neighbor -+ GenerateStyleHeader(${output_path} NPAIR npair ) # neighbor -+ GenerateStyleHeader(${output_path} NSTENCIL nstencil ) # neighbor -+ GenerateStyleHeader(${output_path} NTOPO ntopo ) # neighbor -+ GenerateStyleHeader(${output_path} PAIR pair ) # force -+ GenerateStyleHeader(${output_path} READER reader ) # read_dump -+ GenerateStyleHeader(${output_path} REGION region ) # domain -+endfunction(GenerateStyleHeaders) -diff --git a/cmake/README b/cmake/README -new file mode 100644 -index 0000000000..cc67cceb52 ---- /dev/null -+++ b/cmake/README -@@ -0,0 +1,19 @@ -+cmake-buildsystem -+----------------- -+ -+To use the cmake build system instead of the make-driven one, do: -+``` -+cmake /path/to/lammps/source/cmake -+``` -+(please note the cmake directory as the very end) -+ -+To enable package, e.g. GPU do -+``` -+cmake /path/to/lammps/source/cmake -DENABLE_GPU=ON -+``` -+ -+cmake has many many options, do get an overview use the curses-based cmake interface, ccmake: -+``` -+ccmake /path/to/lammps/source/cmake -+``` -+(Don't forget to press "g" for generate once you are done with configuring) -diff --git a/cmake/gpu/lal_pppm_d.cu b/cmake/gpu/lal_pppm_d.cu -new file mode 100644 -index 0000000000..a49a535013 ---- /dev/null -+++ b/cmake/gpu/lal_pppm_d.cu -@@ -0,0 +1,4 @@ -+#define grdtyp double -+#define grdtyp4 double4 -+ -+#include "lal_pppm.cu" -diff --git a/cmake/gpu/lal_pppm_f.cu b/cmake/gpu/lal_pppm_f.cu -new file mode 100644 -index 0000000000..e7f5116fa0 ---- /dev/null -+++ b/cmake/gpu/lal_pppm_f.cu -@@ -0,0 +1,4 @@ -+#define grdtyp float -+#define grdtyp4 float4 -+ -+#include "lal_pppm.cu" |