diff --git a/.gitignore b/.gitignore
index 74e511515e397bcd5dcd5a9b0e507a3bccd831e5..50b970249a7ab02f6c9da09b43da28bc37f7a15b 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 0000000000000000000000000000000000000000..76c28fcb725c6e4482815fad2c3cb9db22e46733
--- /dev/null
+++ b/cmake/CMakeLists.txt
@@ -0,0 +1,547 @@
+########################################
+# 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_CXX_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_CXX_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(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
+if(LAMMPS_EXCEPTIONS)
+ add_definitions(-DLAMMPS_EXCEPTIONS)
+endif()
+
+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 ${PYTHON_INSTDIR})
+ if(NOT BUILD_SHARED_LIBS)
+ message(FATAL_ERROR "Python package need lammps to be build shared, use -DBUILD_SHARED_LIBS=ON")
+ endif()
+endif()
+
+find_package(JPEG)
+if(JPEG_FOUND)
+ add_definitions(-DLAMMPS_JPEG)
+ include_directories(${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, use -DBIN2C helping cmake to find it.")
+ 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} ${GPU_OBJS})
+ set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_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 -DINSTALL_LIB=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 ${CMAKE_CURRENT_BINARY_DIR}/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 0000000000000000000000000000000000000000..c77e6cf8e9d126d5ebb4223e6e7cf53ef25b60b2
--- /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 0000000000000000000000000000000000000000..552bcc4257adf0833a2d4d25bcbce3974a27ec7c
--- /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 0000000000000000000000000000000000000000..a01f817cf67a1314d5e49e96718298f78842cda4
--- /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 0000000000000000000000000000000000000000..4246062103f943c2c54347c2cbc796db96cff54e
--- /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 ${MKL_INCLUDE_DIR})
+
+include(FindPackageHandleStandardArgs)
+# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE
+# if all listed variables are TRUE
+
+find_package_handle_standard_args(MKL DEFAULT_MSG MKL_LIBRARY MKL_INCLUDE_DIR)
+
+mark_as_advanced(MKL_INCLUDE_DIR MKL_LIBRARY )
diff --git a/cmake/Modules/FindNetCDF.cmake b/cmake/Modules/FindNetCDF.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..a28c959acf626318a5bf00e7a2e1ca0c4c3eef7e
--- /dev/null
+++ b/cmake/Modules/FindNetCDF.cmake
@@ -0,0 +1,118 @@
+# - Find NetCDF
+# Find the native NetCDF includes and library
+#
+# NETCDF_INCLUDE_DIR - user modifiable choice of where netcdf headers are
+# NETCDF_LIBRARY - user modifiable choice of where netcdf libraries are
+#
+# Your package can require certain interfaces to be FOUND by setting these
+#
+# NETCDF_CXX - require the C++ interface and link the C++ library
+# NETCDF_F77 - require the F77 interface and link the fortran library
+# NETCDF_F90 - require the F90 interface and link the fortran library
+#
+# Or equivalently by calling FindNetCDF with a COMPONENTS argument containing one or
+# more of "CXX;F77;F90".
+#
+# When interfaces are requested the user has access to interface specific hints:
+#
+# NETCDF_${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 0000000000000000000000000000000000000000..4484bd4db2ad11a65e68e9feb8b36077c2a9a074
--- /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 0000000000000000000000000000000000000000..4ee1baf4f878e4a1c684d1a71d6a6a2074a92ca9
--- /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 0000000000000000000000000000000000000000..b0cccbcd1de79e30c9a18065654d141d9954844a
--- /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 ${VORO_INCLUDE_DIR})
+
+include(FindPackageHandleStandardArgs)
+# handle the QUIETLY and REQUIRED arguments and set VORO_FOUND to TRUE
+# if all listed variables are TRUE
+
+find_package_handle_standard_args(VORO DEFAULT_MSG VORO_LIBRARY VORO_INCLUDE_DIR)
+
+mark_as_advanced(VORO_INCLUDE_DIR VORO_LIBRARY )
diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake
new file mode 100644
index 0000000000000000000000000000000000000000..9939a7505a3ce2f11a99594a98860aa6c7bef552
--- /dev/null
+++ b/cmake/Modules/StyleHeaderUtils.cmake
@@ -0,0 +1,132 @@
+function(FindStyleHeaders path style_class file_pattern headers)
+ file(GLOB files "${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 0000000000000000000000000000000000000000..cc67cceb52ec7b40327af88b52709eda7a6c1416
--- /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 0000000000000000000000000000000000000000..a49a5350139612fdabbf3ba697f267c9a3835526
--- /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 0000000000000000000000000000000000000000..e7f5116fa0b87af021171a935b076d8421335093
--- /dev/null
+++ b/cmake/gpu/lal_pppm_f.cu
@@ -0,0 +1,4 @@
+#define grdtyp float
+#define grdtyp4 float4
+
+#include "lal_pppm.cu"