Commit 26c40a26 authored by Andrew Schultz's avatar Andrew Schultz
Browse files

Merge remote-tracking branch 'upstream/master'

parents de893c8c 4eafb624

cmake/CMakeLists.txt

+56 −22
Original line number Diff line number Diff line
@@ -381,19 +381,10 @@ if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) 
endif()



if(PKG_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(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}'))"

        OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)

    endif()

    install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})

  endif()

endif()



find_package(JPEG QUIET)
@@ -676,15 +667,15 @@ if(PKG_KIM) 
    list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES})

    add_definitions(-DLMP_KIM_CURL)

  endif()

  option(DOWNLOAD_KIM "Download KIM-API v2 from OpenKIM instead of using an already installed one" OFF)

  option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" OFF)

  if(DOWNLOAD_KIM)

    message(STATUS "KIM-API v2 download requested - we will build our own")

    message(STATUS "KIM-API download requested - we will build our own")

    enable_language(C)

    enable_language(Fortran)

    include(ExternalProject)

    ExternalProject_Add(kim_build

      URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.1.txz

      URL_MD5 289c57f0c3bc2a549662283cac1c4ef1

      URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz

      URL_MD5 537d9c0abd30f85b875ebb584f9143fa

      BINARY_DIR build

      CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}

                 -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
@@ -693,17 +684,17 @@ if(PKG_KIM) 
                 -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}

      )

    ExternalProject_get_property(kim_build INSTALL_DIR)

    set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2)

    set(KIM-API-V2_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api-v2${CMAKE_SHARED_LIBRARY_SUFFIX})

    set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api)

    set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX})

    list(APPEND LAMMPS_DEPS kim_build)

  else()

    find_package(KIM-API-V2)

    if(NOT KIM-API-V2_FOUND)

      message(FATAL_ERROR "KIM-API v2 not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")

    find_package(KIM-API)

    if(NOT KIM-API_FOUND)

      message(FATAL_ERROR "KIM-API not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it")

    endif()

  endif()

  list(APPEND LAMMPS_LINK_LIBS "${KIM-API-V2_LDFLAGS}")

  include_directories(${KIM-API-V2_INCLUDE_DIRS})

  list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}")

  include_directories(${KIM-API_INCLUDE_DIRS})

endif()



if(PKG_MESSAGE)
@@ -1467,6 +1458,49 @@ install( 
  DESTINATION ${CMAKE_INSTALL_SYSCONFDIR}/profile.d

)



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

# Install LAMMPS lib and python module into site-packages folder with

# "install-python" target.  Behaves exactly like "make install-python" for

# conventional build.  Only available, if a shared library is built.

# This is primarily for people that only want to use the Python wrapper.

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

if(BUILD_LIB AND BUILD_SHARED_LIBS)

  find_package(PythonInterp)

  if (PYTHONINTERP_FOUND)

    add_custom_target(

      install-python

      ${PYTHON_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h

      -m ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py

      -l ${CMAKE_BINARY_DIR}/liblammps${CMAKE_SHARED_LIBRARY_SUFFIX}

      WORKING_DIRECTORY  ${CMAKE_CURRENT_SOURCE_DIR}/../python

      COMMENT "Installing LAMMPS Python module")

  else()

    add_custom_target(

      install-python

      ${CMAKE_COMMAND} -E echo "Must have Python installed to install the LAMMPS Python module")

  endif()

else()

  add_custom_target(

    install-python

    ${CMAKE_COMMAND} -E echo "Must build LAMMPS as a shared library to use the Python module")

endif()



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

# Add LAMMPS python module to "install" target. This is taylored for building

# LAMMPS for package managers and with different prefix settings.

# This requires either a shared library or that the PYTHON package is included.

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

if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON))

  find_package(PythonInterp)

  if (PYTHONINTERP_FOUND)

    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_DEFAULT_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE)

    set(PYTHON_INSTDIR ${PYTHON_DEFAULT_INSTDIR} CACHE PATH "Installation folder for LAMMPS Python module")

    install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})

  endif()

endif()



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

# Testing

#

cmake/Modules/FindKIM-API-V2.cmake→cmake/Modules/FindKIM-API.cmake.in

+11 −11
Original line number Diff line number Diff line
@@ -19,7 +19,7 @@ 
#



#

# Copyright (c) 2013--2018, Regents of the University of Minnesota.

# Copyright (c) 2013--2019, Regents of the University of Minnesota.

# All rights reserved.

#

# Contributors:
@@ -28,23 +28,23 @@ 
#    Ryan S. Elliott

#



# - Find KIM-API-V2

# - Find KIM-API

#

# sets standard pkg_check_modules variables plus:

#

# KIM-API-V2-CMAKE_C_COMPILER

# KIM-API-V2-CMAKE_CXX_COMPILER

# KIM-API-V2-CMAKE_Fortran_COMPILER

# KIM-API-CMAKE_C_COMPILER

# KIM-API-CMAKE_CXX_COMPILER

# KIM-API-CMAKE_Fortran_COMPILER

#

find_package(PkgConfig REQUIRED)

include(FindPackageHandleStandardArgs)



pkg_check_modules(KIM-API-V2 REQUIRED libkim-api-v2>=2.0)

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



pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api-v2 CMAKE_C_COMPILER)

pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api-v2 CMAKE_CXX_COMPILER)

pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api-v2 CMAKE_Fortran_COMPILER)

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)



# handle the QUIETLY and REQUIRED arguments and set KIM-API-V2_FOUND to TRUE

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

# if all listed variables are TRUE

find_package_handle_standard_args(KIM-API-V2 REQUIRED_VARS KIM-API-V2_LIBRARIES)
 
find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES)

cmake/Modules/generate_lmpgitversion.cmake

+3 −3
Original line number Diff line number Diff line
@@ -5,15 +5,15 @@ set(temp_git_describe "(unknown)") 
set(temp_git_info "false")

if(GIT_FOUND AND EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/../.git)

  set(temp_git_info "true")

  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse HEAD

  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. rev-parse HEAD

    OUTPUT_VARIABLE temp_git_commit

    ERROR_QUIET

    OUTPUT_STRIP_TRAILING_WHITESPACE)

  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git rev-parse --abbrev-ref HEAD

  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. rev-parse --abbrev-ref HEAD

    OUTPUT_VARIABLE temp_git_branch

    ERROR_QUIET

    OUTPUT_STRIP_TRAILING_WHITESPACE)

  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/../.git describe --dirty=-modified

  execute_process(COMMAND ${GIT_EXECUTABLE} -C ${CMAKE_CURRENT_SOURCE_DIR}/.. describe --dirty=-modified

    OUTPUT_VARIABLE temp_git_describe

    ERROR_QUIET

    OUTPUT_STRIP_TRAILING_WHITESPACE)

doc/Makefile

+8 −8
Original line number Diff line number Diff line
@@ -116,6 +116,13 @@ mobi: epub 
	@echo "Conversion finished. The MOBI manual file is created."



pdf: $(OBJECTS) $(ANCHORCHECK)

	@(\

		cd src/Developer; \

		pdflatex developer; \

		pdflatex developer; \

		mv developer.pdf ../../Developer.pdf; \

		cd ../../; \

	)

	@(\

                . $(VENV)/bin/activate ;\

                cp -r src/* $(RSTDIR)/ ;\
@@ -136,13 +143,6 @@ pdf: $(OBJECTS) $(ANCHORCHECK) 
	  make && \

	  mv LAMMPS.pdf ../Manual.pdf && \

	  cd ../;

	@(\

		cd src/Developer; \

		pdflatex developer; \

		pdflatex developer; \

		mv developer.pdf ../../Developer.pdf; \

		cd ../../; \

	)

	@rm -rf latex/_sources

	@rm -rf latex/PDF

	@rm -rf latex/USER

doc/src/Build_extras.txt

+1 −1
Original line number Diff line number Diff line
@@ -195,7 +195,7 @@ https://openkim.org/browse/models/by-model-drivers 
If DOWNLOAD_KIM is set, the KIM library will be downloaded and built

inside the CMake build directory.  If the KIM library is already on

your system (in a location CMake cannot find it), set the PKG_CONFIG_PATH

environment variable so that libkim-api-v2 can be found.

environment variable so that libkim-api can be found.



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