Commit 6900f9ed authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'master' into collected-small-changes

parents 0e047f27 11a8d4e1

.github/CODEOWNERS

+1 −0
Original line number Diff line number Diff line
@@ -16,6 +16,7 @@ src/COMPRESS/* @akohlmey 
src/GPU/*             @ndtrung81

src/KOKKOS/*          @stanmoore1

src/KIM/*             @ellio167

src/LATTE/*           @cnegre

src/USER-CGDNA/*      @ohenrich

src/USER-CGSDK/*      @akohlmey

src/USER-COLVARS/*    @giacomofiorin

README

+1 −0
Original line number Diff line number Diff line
@@ -25,6 +25,7 @@ The LAMMPS distribution includes the following files and directories: 
README			   this file

LICENSE			   the GNU General Public License (GPL)

bench			   benchmark problems

cmake			   cmake buildsystem

couple			   code coupling examples using LAMMPS as a library

doc			   documentation

examples		   simple test problems

cmake/CMakeLists.txt

+151 −75
Original line number Diff line number Diff line
@@ -6,11 +6,12 @@ cmake_minimum_required(VERSION 2.8.12) 


project(lammps CXX)

set(SOVERSION 0)

set(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src)

set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib)

set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib)

get_filename_component(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src ABSOLUTE)

get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib ABSOLUTE)

get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE)



#To not conflict with old Makefile build system, we build everything here



# To avoid conflicts with the conventional 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})
@@ -23,21 +24,23 @@ if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) 
  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)



file(GLOB SRC_FILES ${LAMMPS_SOURCE_DIR}/*.cpp)

list(SORT SRC_FILES)

# check for files installed by make-based buildsystem 

# only run this time consuming check if there are new files

if(NOT SRC_FILES STREQUAL SRC_FILES_CACHED)

  file(GLOB SRC_PKG_FILES ${LAMMPS_SOURCE_DIR}/*/*.cpp)

  message(STATUS "Running check for installed package (this might take a while)")

  foreach(_SRC SRC_PKG_FILES)

# check for files auto-generated by make-based buildsystem

# this is fast, so check for it all the time

message(STATUS "Running check for auto-generated files from make-based build system")

file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h)

list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h)

foreach(_SRC ${SRC_AUTOGEN_FILES})

  get_filename_component(FILENAME "${_SRC}" NAME)

  if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME})

      message(FATAL_ERROR "Found packages installed by the make-based buildsystem, please run 'make -C ${LAMMPS_SOURCE_DIR} no-all purge'")

    message(FATAL_ERROR "\n########################################################################\n"

                          "Found header file(s) generated by the make-based build system\n"

                          "\n"

                          "Please run\n"

                          "make -C ${LAMMPS_SOURCE_DIR} purge\n"

                          "to remove\n"

                          "########################################################################")

  endif()

endforeach()

  set(SRC_FILES_CACHED "${SRC_FILES}" CACHE INTERNAL "List of file in LAMMPS_SOURCE_DIR" FORCE)

endif()



######################################################################

# compiler tests
@@ -49,18 +52,59 @@ if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") 
  set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict")

endif()



# GNU compiler features

if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU")

  option(ENABLE_COVERAGE "Enable code coverage" OFF)

  mark_as_advanced(ENABLE_COVERAGE)

  if(ENABLE_COVERAGE)

    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")

  endif()

  option(ENABLE_SANITIZE_ADDRESS "Enable address sanitizer" OFF)

  mark_as_advanced(ENABLE_SANITIZE_ADDRESS)

  if(ENABLE_SANITIZE_ADDRESS)

    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address")

  endif()

  option(ENABLE_SANITIZE_UNDEFINED "Enable undefined behavior sanitizer" OFF)

  mark_as_advanced(ENABLE_SANITIZE_UNDEFINED)

  if(ENABLE_SANITIZE_UNDEFINED)

    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=undefined")

  endif()

  option(ENABLE_SANITIZE_THREAD "Enable thread sanitizer" OFF)

  mark_as_advanced(ENABLE_SANITIZE_THREAD)

  if(ENABLE_SANITIZE_THREAD)

    set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=thread")

  endif()

endif()



########################################################################

# User input options                                                   #

########################################################################

option(BUILD_SHARED_LIBS "Build shared libs" OFF)

option(BUILD_EXE "Build lmp binary" ON)

if(BUILD_EXE)

  set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically")

  mark_as_advanced(LAMMPS_MACHINE)

  if(LAMMPS_MACHINE)

    set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")

  endif()

endif()



option(BUILD_LIB "Build LAMMPS library" OFF)

if(BUILD_LIB)

  option(BUILD_SHARED_LIBS "Build shared library" OFF)

  if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg

    set(CMAKE_POSITION_INDEPENDENT_CODE ON)

  endif()

  set(LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file")

  mark_as_advanced(LIB_SUFFIX)

  if(LIB_SUFFIX)

    set(LIB_SUFFIX "_${LIB_SUFFIX}")

  endif()

endif()



if(NOT BUILD_EXE AND NOT BUILD_LIB)

  message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE")

endif()



option(DEVELOPER_MODE "Enable developer mode" OFF)

mark_as_advanced(DEVELOPER_MODE)

option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
@@ -102,12 +146,6 @@ if(LAMMPS_EXCEPTIONS) 
  set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS")

endif()



set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary and liblammps (WON'T enable any features automatically")

mark_as_advanced(LAMMPS_MACHINE)

if(LAMMPS_MACHINE)

  set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}")

endif()



option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)



option(ENABLE_TESTING "Enable testing" OFF)
@@ -115,19 +153,16 @@ 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 LATTE

  USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO

  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

  KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ REAX REPLICA RIGID SHOCK SPIN SNAP

  SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS

  USER-CGDNA USER-MESO 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-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD

  USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM)

set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU)

foreach(PKG ${DEFAULT_PACKAGES})

  option(PKG_${PKG} "Build ${PKG} Package" ${ENABLE_ALL})

  option(PKG_${PKG} "Build ${PKG} Package" OFF)

endforeach()

foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES})

  option(PKG_${PKG} "Build ${PKG} Package" OFF)
@@ -213,7 +248,7 @@ if(PKG_PYTHON) 
  add_definitions(-DLMP_PYTHON)

  include_directories(${PYTHON_INCLUDE_DIR})

  list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY})

  if(BUILD_SHARED_LIBS)

  if(BUILD_LIB AND BUILD_SHARED_LIBS)

    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}'))"
@@ -445,6 +480,9 @@ endforeach(HEADER) 
set(MATH_LIBRARIES "m" CACHE STRING "math library")

mark_as_advanced( MATH_LIBRARIES )

include(CheckLibraryExists)

if (CMAKE_VERSION VERSION_LESS "3.4")

  enable_language(C) # check_library_exists isn't supported without a c compiler before v3.4

endif()

foreach(FUNC sin cos)

  check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES})

  if(NOT FOUND_${FUNC}_${MATH_LIBRARIES})
@@ -462,23 +500,14 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) 
##############################################

# add sources of enabled packages

############################################

foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES})

foreach(PKG ${DEFAULT_PACKAGES})

  set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})



  # ignore PKG files which were manually installed in src folder

  # headers are ignored during RegisterStyles

  file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)

  file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)



  foreach(PKG_FILE in ${${PKG}_SOURCES})

      get_filename_component(FNAME ${PKG_FILE} NAME)

      list(REMOVE_ITEM LIB_SOURCES ${LAMMPS_SOURCE_DIR}/${FNAME})

  endforeach()



  foreach(PKG_FILE in ${${PKG}_HEADERS})

      get_filename_component(FNAME ${PKG_FILE} NAME)

      DetectAndRemovePackageHeader(${LAMMPS_SOURCE_DIR}/${FNAME})

  endforeach()

  # check for package files in src directory due to old make system

  DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})



  if(PKG_${PKG})

    # detects styles in package and adds them to global list
@@ -489,6 +518,17 @@ foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES}) 
  endif()

endforeach()



# dedicated check for entire contents of accelerator packages

foreach(PKG ${ACCEL_PACKAGES})

  set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG})



  file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp)

  file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h)



  # check for package files in src directory due to old make system

  DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS})

endforeach()



##############################################

# add lib sources of (simple) enabled packages

############################################
@@ -623,6 +663,10 @@ if(PKG_USER-INTEL) 
        message(FATAL_ERROR "USER-INTEL is needed at least 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}")

      endif()

    endif()

    option(INJECT_KNL_FLAG "Inject flags for KNL build" OFF)

    if(INJECT_KNL_FLAG)

      set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xMIC-AVX512")

    endif()

    option(INJECT_INTEL_FLAG "Inject OMG fast flags for USER-INTEL" ON)

    if(INJECT_INTEL_FLAG AND CMAKE_CXX_COMPILER_ID STREQUAL "Intel")

      if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
@@ -687,8 +731,7 @@ if(PKG_GPU) 
      endif()

      option(CUDPP_OPT "Enable CUDPP_OPT" ON)



      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture")

      set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60)

      set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture (e.g.  sm_60)")



      file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/*.cu)

      list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu)
@@ -797,36 +840,65 @@ GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) 
include_directories(${LAMMPS_SOURCE_DIR})

include_directories(${LAMMPS_STYLE_HEADERS_DIR})



######################################

# Generate lmpinstalledpkgs.h

######################################

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")

foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES})

    if(PKG_${PKG})

        set(temp "${temp}  \"${PKG}\",\n")

    endif()

endforeach()

set(temp "${temp}  NULL\n};\n#endif\n\n")

message(STATUS "Generating lmpinstalledpkgs.h...")

file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" )

execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h")



###########################################

# Actually add executable and lib to build

############################################

add_library(lammps ${LIB_SOURCES})

get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES)

list (FIND LANGUAGES "Fortran" _index)

if (${_index} GREATER -1)

  list(APPEND LAMMPS_LINK_LIBS ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})

endif()

list(REMOVE_DUPLICATES LAMMPS_LINK_LIBS)

if(BUILD_LIB)

  add_library(lammps ${LIB_SOURCES})

  target_link_libraries(lammps ${LAMMPS_LINK_LIBS})

  if(LAMMPS_DEPS)

    add_dependencies(lammps ${LAMMPS_DEPS})

  endif()

set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE})

  set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LIB_SUFFIX})

  if(BUILD_SHARED_LIBS)

    set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})

    install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})

    install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps)

  configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY)

  install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)

    configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc @ONLY)

    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)

  endif()

else()

  list(APPEND LMP_SOURCES ${LIB_SOURCES})

endif()



if(BUILD_EXE)

  add_executable(lmp ${LMP_SOURCES})

  if(BUILD_LIB)

    target_link_libraries(lmp lammps)

  else()

    target_link_libraries(lmp ${LAMMPS_LINK_LIBS})

    if(LAMMPS_DEPS)

      add_dependencies(lmp ${LAMMPS_DEPS})

    endif()

  endif()

  

  set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE})

  install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR})

  if(ENABLE_TESTING)

    add_test(ShowHelp lmp${LAMMPS_MACHINE} -help)

  endif()

endif()



###############################################################################

# Testing
@@ -860,7 +932,7 @@ endif() 
###############################################################################

# Print package summary

###############################################################################

foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES})

foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES})

  if(PKG_${PKG})

    message(STATUS "Building package: ${PKG}")

  endif()
@@ -869,7 +941,7 @@ endforeach() 
string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)

get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)

include(FeatureSummary)

feature_summary(INCLUDE_QUIET_PACKAGES WHAT ALL)

feature_summary(DEFAULT_DESCRIPTION WHAT PACKAGES_FOUND)

message(STATUS "<<< Build configuration >>>

   Build type       ${CMAKE_BUILD_TYPE}

   Install path     ${CMAKE_INSTALL_PREFIX}
@@ -907,13 +979,17 @@ message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}") 
if(BUILD_MPI)

  message(STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")

endif()

if(ENABLED_GPU)

if(PKG_GPU)

  message(STATUS "GPU Api: ${GPU_API}")

  if(GPU_API STREQUAL "CUDA")

    message(STATUS "GPU Arch: ${GPU_ARCH}")

  elseif(GPU_API STREQUAL "OpenCL")

    message(STATUS "OCL Tune: ${OCL_TUNE}")

  endif()

  message(STATUS "GPU Precision: ${GPU_PREC}")

endif()

if(PKG_KOKKOS)

  message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")

endif()

if(PKG_KSPACE)

  message(STATUS "Using ${FFT} as FFT")

cmake/Modules/StyleHeaderUtils.cmake

+21 −36
Original line number Diff line number Diff line
@@ -45,14 +45,10 @@ function(FindStyleHeadersExt path style_class extension headers sources) 
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)

    if(ARGC GREATER 2)

        list(REMOVE_AT ARGV 0 1)

        foreach(FNAME ${ARGV})

            get_filename_component(FNAME ${FNAME} NAME)

            set(temp "${temp}#include \"${FNAME}\"\n")

        endforeach()
@@ -107,35 +103,6 @@ function(RegisterStyles search_path) 
    FindStyleHeaders(${search_path} REGION_CLASS    region_    REGION    ) # region    ) # domain

endfunction(RegisterStyles)



function(RemovePackageHeader headers pkg_header)

    get_property(hlist GLOBAL PROPERTY ${headers})

    list(REMOVE_ITEM hlist ${pkg_header})

    set_property(GLOBAL PROPERTY ${headers} "${hlist}")

endfunction(RemovePackageHeader)



function(DetectAndRemovePackageHeader fname)

    RemovePackageHeader(ANGLE     ${fname})

    RemovePackageHeader(ATOM_VEC  ${fname})

    RemovePackageHeader(BODY      ${fname})

    RemovePackageHeader(BOND      ${fname})

    RemovePackageHeader(COMMAND   ${fname})

    RemovePackageHeader(COMPUTE   ${fname})

    RemovePackageHeader(DIHEDRAL  ${fname})

    RemovePackageHeader(DUMP      ${fname})

    RemovePackageHeader(FIX       ${fname})

    RemovePackageHeader(IMPROPER  ${fname})

    RemovePackageHeader(INTEGRATE ${fname})

    RemovePackageHeader(KSPACE    ${fname})

    RemovePackageHeader(MINIMIZE  ${fname})

    RemovePackageHeader(NBIN      ${fname})

    RemovePackageHeader(NPAIR     ${fname})

    RemovePackageHeader(NSTENCIL  ${fname})

    RemovePackageHeader(NTOPO     ${fname})

    RemovePackageHeader(PAIR      ${fname})

    RemovePackageHeader(READER    ${fname})

    RemovePackageHeader(REGION    ${fname})

endfunction(DetectAndRemovePackageHeader)



function(RegisterStylesExt search_path extension sources)

    FindStyleHeadersExt(${search_path} ANGLE_CLASS     ${extension}  ANGLE     ${sources})

    FindStyleHeadersExt(${search_path} ATOM_CLASS      ${extension}  ATOM_VEC  ${sources})
@@ -181,3 +148,21 @@ function(GenerateStyleHeaders output_path) 
    GenerateStyleHeader(${output_path} READER     reader    ) # read_dump

    GenerateStyleHeader(${output_path} REGION     region    ) # domain

endfunction(GenerateStyleHeaders)



function(DetectBuildSystemConflict lammps_src_dir)

  if(ARGC GREATER 1)

    list(REMOVE_AT ARGV 0)

    foreach(SRC_FILE ${ARGV})

        get_filename_component(FILENAME ${SRC_FILE} NAME)

        if(EXISTS ${lammps_src_dir}/${FILENAME})

            message(FATAL_ERROR "\n########################################################################\n"

                                  "Found package(s) installed by the make-based build system\n"

                                  "\n"

                                  "Please run\n"

                                  "make -C ${lammps_src_dir} no-all purge\n"

                                  "to uninstall\n"

                                  "########################################################################")

        endif()

    endforeach()

  endif()

endfunction(DetectBuildSystemConflict)

cmake/README.md

+26 −10
Original line number Diff line number Diff line
@@ -22,6 +22,7 @@ tasks, act as a reference and provide examples of typical use cases. 
   * [Building LAMMPS using cmake](#building-lammps-using-cmake-1)

      * [Prerequisites](#prerequisites)

      * [Build directory vs. Source Directory](#build-directory-vs-source-directory)

   * [Defining and using presets](#defining-and-using-presets)

   * [Reference](#reference)

      * [Common CMAKE Configuration Options](#common-cmake-configuration-options)

      * [LAMMPS Configuration Options](#lammps-configuration-options)
@@ -150,6 +151,31 @@ build directory. 
```

make

```

# Defining and using presets



The CMake build exposes a lot of different options. In the old build system

some of the package selections were possible by using special make target like

`make yes-std` or `make no-lib`. Achieving the same result with cmake requires

specifying all options manually. This can quickly become a very long command

line that is hard to handle.  While these could be stored in a simple script

file, there is another way of defining "presets" to compile LAMMPS in a certain

way.



A preset is a regular CMake script file that can use constructs such as

variables, lists and for-loops to manipulate configuration options and create

an [*initial cache*](https://cmake.org/cmake/help/v3.12/manual/cmake.1.html).

Options must be set with the `CACHE` and `FORCE` flag to ensure they are

considered even during a second cmake run.



Such a file can then be passed to cmake via the `-C` flag. Several examples of

presets can be found in the `cmake/presets` folder.



```bash

# build LAMMPS with all "standard" packages which don't use libraries and enable GPU package

mkdir build

cd build

cmake -C ../cmake/presets/std_nolib.cmake ../cmake -DPKG_GPU=on

```



# Reference
@@ -374,16 +400,6 @@ make 
</tr>

</thead>

<tbody>

<tr>

  <td><code>ENABLE_ALL</code></td>

  <td>Enable all default packages</td>

  <td>

  <dl>

    <dt><code>off</code> (default)</dt>

    <dt><code>on</code></dt>

  </dl>

  </td>

</tr>

<tr>

  <td><code>PKG_ASPHERE</code></td>

  <td>Computes, time-integration fixes, and pair styles for aspherical particle models including ellipsoids, 2d lines, and 3d triangles.</td>

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