Commit 45a2f9ae authored by Andrew Schultz's avatar Andrew Schultz
Browse files

Merge remote-tracking branch 'upstream/master'

parents e438d46e b9e10d55

cmake/CMakeLists.txt

+261 −98

File changed.

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cmake/Modules/FindKIM-API.cmake.in→cmake/Modules/FindKIM-API.cmake

+14 −5
Original line number Diff line number Diff line
@@ -36,14 +36,23 @@ 
# KIM-API-CMAKE_CXX_COMPILER

# KIM-API-CMAKE_Fortran_COMPILER

#

find_package(PkgConfig REQUIRED)



if(KIM-API_FIND_QUIETLY)

  set(REQ_OR_QUI "QUIET")

else()

  set(REQ_OR_QUI "REQUIRED")

endif()



find_package(PkgConfig ${REQ_OR_QUI})

include(FindPackageHandleStandardArgs)



pkg_check_modules(KIM-API REQUIRED libkim-api>=2.0)

pkg_check_modules(KIM-API ${REQ_OR_QUI} libkim-api>=2.0)



pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER)

pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER)

pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)

if(KIM-API_FOUND)

  pkg_get_variable(KIM-API-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER)

  pkg_get_variable(KIM-API-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER)

  pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER)

endif()



# handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE

# if all listed variables are TRUE

cmake/Modules/OpenCLUtils.cmake

+1 −1
Original line number Diff line number Diff line
@@ -6,7 +6,7 @@ function(GenerateOpenCLHeader varname outfile files) 
    foreach(IDX RANGE 2 ${ARG_END})

        list(GET ARGV ${IDX} filename)

        file(READ ${filename} content)

        string(REGEX REPLACE "\\s*//[^\n]*\n" "" content "${content}")

        string(REGEX REPLACE "\\s*//[^\n]*\n" "\n" content "${content}")

        string(REGEX REPLACE "\\\\" "\\\\\\\\" content "${content}")

        string(REGEX REPLACE "\"" "\\\\\"" content "${content}")

        string(REGEX REPLACE "([^\n]+)\n" "\"\\1\\\\n\"\n" content "${content}")

cmake/Modules/StyleHeaderUtils.cmake

+89 −0
Original line number Diff line number Diff line
@@ -91,6 +91,10 @@ function(RegisterFixStyle path) 
    AddStyleHeader(${path} FIX)

endfunction(RegisterFixStyle)



function(RegisterIntegrateStyle path)

    AddStyleHeader(${path} INTEGRATE)

endfunction(RegisterIntegrateStyle)



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
@@ -177,3 +181,88 @@ function(DetectBuildSystemConflict lammps_src_dir) 
    endforeach()

  endif()

endfunction(DetectBuildSystemConflict)





function(FindPackagesHeaders path style_class file_pattern headers)

    file(GLOB files "${path}/${file_pattern}*.h")

    get_property(plist GLOBAL PROPERTY ${headers})



    foreach(file_name ${files})

        file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class})

        if(is_style)

            list(APPEND plist ${file_name})

        endif()

    endforeach()

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

endfunction(FindPackagesHeaders)



function(RegisterPackages search_path)

    FindPackagesHeaders(${search_path} ANGLE_CLASS     angle_     PKGANGLE     ) # angle     ) # force

    FindPackagesHeaders(${search_path} ATOM_CLASS      atom_vec_  PKGATOM_VEC  ) # atom      ) # atom      atom_vec_hybrid

    FindPackagesHeaders(${search_path} BODY_CLASS      body_      PKGBODY      ) # body      ) # atom_vec_body

    FindPackagesHeaders(${search_path} BOND_CLASS      bond_      PKGBOND      ) # bond      ) # force

    FindPackagesHeaders(${search_path} COMMAND_CLASS   "[^.]"     PKGCOMMAND   ) # command   ) # input

    FindPackagesHeaders(${search_path} COMPUTE_CLASS   compute_   PKGCOMPUTE   ) # compute   ) # modify

    FindPackagesHeaders(${search_path} DIHEDRAL_CLASS  dihedral_  PKGDIHEDRAL  ) # dihedral  ) # force

    FindPackagesHeaders(${search_path} DUMP_CLASS      dump_      PKGDUMP      ) # dump      ) # output    write_dump

    FindPackagesHeaders(${search_path} FIX_CLASS       fix_       PKGFIX       ) # fix       ) # modify

    FindPackagesHeaders(${search_path} IMPROPER_CLASS  improper_  PKGIMPROPER  ) # improper  ) # force

    FindPackagesHeaders(${search_path} INTEGRATE_CLASS "[^.]"     PKGINTEGRATE ) # integrate ) # update

    FindPackagesHeaders(${search_path} KSPACE_CLASS    "[^.]"     PKGKSPACE    ) # kspace    ) # force

    FindPackagesHeaders(${search_path} MINIMIZE_CLASS  min_       PKGMINIMIZE  ) # minimize  ) # update

    FindPackagesHeaders(${search_path} NBIN_CLASS      nbin_      PKGNBIN      ) # nbin      ) # neighbor

    FindPackagesHeaders(${search_path} NPAIR_CLASS     npair_     PKGNPAIR     ) # npair     ) # neighbor

    FindPackagesHeaders(${search_path} NSTENCIL_CLASS  nstencil_  PKGNSTENCIL  ) # nstencil  ) # neighbor

    FindPackagesHeaders(${search_path} NTOPO_CLASS     ntopo_     PKGNTOPO     ) # ntopo     ) # neighbor

    FindPackagesHeaders(${search_path} PAIR_CLASS      pair_      PKGPAIR      ) # pair      ) # force

    FindPackagesHeaders(${search_path} READER_CLASS    reader_    PKGREADER    ) # reader    ) # read_dump

    FindPackagesHeaders(${search_path} REGION_CLASS    region_    PKGREGION    ) # region    ) # domain

endfunction(RegisterPackages)



function(CreatePackagesHeader path filename)

  set(temp "")

  if(ARGC GREATER 2)

    list(REMOVE_AT ARGV 0 1)

    foreach(FNAME ${ARGV})

      set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${FNAME}")

      get_filename_component(DNAME ${FNAME} DIRECTORY)

      get_filename_component(DNAME ${DNAME} NAME)

      get_filename_component(FNAME ${FNAME} NAME)

      set(temp "${temp}#undef PACKAGE\n#define PACKAGE \"${DNAME}\"\n")

      set(temp "${temp}#include \"${DNAME}/${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}")

  set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${path}/${filename}")

endfunction(CreatePackagesHeader)



function(GeneratePackagesHeader path property style)

  get_property(files GLOBAL PROPERTY ${property})

  CreatePackagesHeader("${path}" "packages_${style}.h" ${files})

endfunction(GeneratePackagesHeader)



function(GeneratePackagesHeaders output_path)

    GeneratePackagesHeader(${output_path} PKGANGLE      angle     ) # force

    GeneratePackagesHeader(${output_path} PKGATOM_VEC   atom      ) # atom      atom_vec_hybrid

    GeneratePackagesHeader(${output_path} PKGBODY       body      ) # atom_vec_body

    GeneratePackagesHeader(${output_path} PKGBOND       bond      ) # force

    GeneratePackagesHeader(${output_path} PKGCOMMAND    command   ) # input

    GeneratePackagesHeader(${output_path} PKGCOMPUTE    compute   ) # modify

    GeneratePackagesHeader(${output_path} PKGDIHEDRAL   dihedral  ) # force

    GeneratePackagesHeader(${output_path} PKGDUMP       dump      ) # output    write_dump

    GeneratePackagesHeader(${output_path} PKGFIX        fix       ) # modify

    GeneratePackagesHeader(${output_path} PKGIMPROPER   improper  ) # force

    GeneratePackagesHeader(${output_path} PKGINTEGRATE  integrate ) # update

    GeneratePackagesHeader(${output_path} PKGKSPACE     kspace    ) # force

    GeneratePackagesHeader(${output_path} PKGMINIMIZE   minimize  ) # update

    GeneratePackagesHeader(${output_path} PKGNBIN       nbin      ) # neighbor

    GeneratePackagesHeader(${output_path} PKGNPAIR      npair     ) # neighbor

    GeneratePackagesHeader(${output_path} PKGNSTENCIL   nstencil  ) # neighbor

    GeneratePackagesHeader(${output_path} PKGNTOPO      ntopo     ) # neighbor

    GeneratePackagesHeader(${output_path} PKGPAIR       pair      ) # force

    GeneratePackagesHeader(${output_path} PKGREADER     reader    ) # read_dump

    GeneratePackagesHeader(${output_path} PKGREGION     region    ) # domain

endfunction(GeneratePackagesHeaders)

cmake/README.md

+28 −5
Original line number Diff line number Diff line
@@ -155,11 +155,13 @@ make 


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

`make yes-std` or `make no-lib`. Achieving a similar 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.

way. Since the cmake build process - contrary to the conventional build system -

includes the compilation of the bundled libraries into the standard build process,

the grouping of those presets is somewhat different.



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
@@ -171,10 +173,10 @@ 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

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

mkdir build

cd build

cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake

cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GPU=on ../cmake

```



# Reference
@@ -209,7 +211,7 @@ cmake -C ../cmake/presets/std_nolib.cmake -D PKG_GPU=on ../cmake 
  </td>

</tr>

<tr>

  <td><code><CMAKE_VERBOSE_MAKEFILE/code></td>

  <td><code>CMAKE_VERBOSE_MAKEFILE</code></td>

  <td>Enable verbose output from Makefile builds (useful for debugging), the same can be achived by adding `VERBOSE=1` to the `make` call.</td>

  <td>

  <dl>
@@ -1429,6 +1431,17 @@ TODO 
  </dl>

  </td>

</tr>

<tr>

  <td><code>INTEL_LRT_MODE</code></td>

  <td>How to support Long-range thread mode in Verlet integration</td>

  <td>

  <dl>

    <dt><code>threads</code> (default, if pthreads available)</dt>

    <dt><code>none</code> (default, if pthreads not available)</dt>

    <dt><code>c++11</code></dt>

  </dl>

  </td>

</tr>

</tbody>

</table>
@@ -1503,6 +1516,16 @@ target API. 
  </dl>

  </td>

</tr>

<tr>

  <td><code>CUDA_MPS_SUPPORT</code> (CUDA only)</td>

  <td>Enable tweaks for running with Nvidia CUDA Multi-process services daemon</td>

  <td>

  <dl>

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

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

  </dl>

  </td>

</tr>

<tr>

  <td><code>BIN2C</code> (CUDA only)</td>

  <td>Path to bin2c executable, will automatically pick up the first one in your $PATH.</td>

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