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Merge pull request lammps#4209 from akohlmey/plumed-plugin
Add support to build the PLUMED package as a plugin
2 parents 0ad6404 + af5f437 commit d48ca25

15 files changed

+306
-6
lines changed

‎cmake/CMakeLists.txt

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@@ -12,6 +12,11 @@ endif()
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if(POLICY CMP0075)
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cmake_policy(SET CMP0075 NEW)
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endif()
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# set policy to silence warnings about requiring execute permission for find_program
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# we use OLD because the python-config script for the Fedora MinGW cross-compiler requires it currently
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if(POLICY CMP0109)
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cmake_policy(SET CMP0109 OLD)
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endif()
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# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
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if(POLICY CMP0135)
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cmake_policy(SET CMP0135 OLD)

‎cmake/Modules/Packages/ML-PACE.cmake

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set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
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# PACE library support for ML-PACE package
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# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
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if(POLICY CMP0135)
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cmake_policy(SET CMP0135 OLD)
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endif()
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set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
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set(PACELIB_MD5 "b45de9a633f42ed65422567e3ce56f9f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
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mark_as_advanced(PACELIB_URL)
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mark_as_advanced(PACELIB_MD5)

‎cmake/Modules/Packages/PLUMED.cmake

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@@ -1,5 +1,10 @@
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# Plumed2 support for PLUMED package
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# set policy to silence warnings about timestamps of downloaded files. review occasionally if it may be set to NEW
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if(POLICY CMP0135)
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cmake_policy(SET CMP0135 OLD)
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endif()
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# for supporting multiple concurrent plumed2 installations for debugging and testing
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set(PLUMED_SUFFIX "" CACHE STRING "Suffix for Plumed2 library")
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mark_as_advanced(PLUMED_SUFFIX)
@@ -81,6 +86,9 @@ if((CMAKE_SYSTEM_NAME STREQUAL "Windows") AND (CMAKE_CROSSCOMPILING))
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DEPENDS plumed_build
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COMMENT "Copying Plumed files"
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)
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if(CMAKE_PROJECT_NAME STREQUAL "lammps")
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target_link_libraries(lammps INTERFACE LAMMPS::PLUMED)
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endif()
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else()
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@@ -155,6 +163,9 @@ else()
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endif()
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set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES ${INSTALL_DIR}/include)
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file(MAKE_DIRECTORY ${INSTALL_DIR}/include)
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if(CMAKE_PROJECT_NAME STREQUAL "lammps")
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target_link_libraries(lammps PRIVATE LAMMPS::PLUMED)
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endif()
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else()
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find_package(PkgConfig REQUIRED)
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pkg_check_modules(PLUMED REQUIRED plumed${PLUMED_SUFFIX})
@@ -169,7 +180,9 @@ else()
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endif()
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set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_LINK_LIBRARIES "${PLUMED_LOAD}")
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set_target_properties(LAMMPS::PLUMED PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${PLUMED_INCLUDE_DIRS}")
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if(CMAKE_PROJECT_NAME STREQUAL "lammps")
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target_link_libraries(lammps PUBLIC LAMMPS::PLUMED)
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endif()
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endif()
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endif()
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target_link_libraries(lammps PRIVATE LAMMPS::PLUMED)

‎doc/src/Build_extras.rst

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@@ -1517,6 +1517,11 @@ in lib/pace or somewhere else, which must be done before building
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LAMMPS with this package. The code for the library can be found
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at: `https://github.com/ICAMS/lammps-user-pace/ <https://github.com/ICAMS/lammps-user-pace/>`_
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Instead of including the ML-PACE package directly into LAMMPS, it
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is also possible to skip this step and build the ML-PACE package as
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a plugin using the CMake script files in the ``examples/PACKAGE/pace/plugin``
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folder and then load this plugin at runtime with the :doc:`plugin command <plugin>`.
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.. tabs::
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.. tab:: CMake build
@@ -1701,6 +1706,11 @@ try a different one, switch to a different build system, consider a
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global PLUMED installation or consider downloading PLUMED during the
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LAMMPS build.
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Instead of including the PLUMED package directly into LAMMPS, it
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is also possible to skip this step and build the PLUMED package as
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a plugin using the CMake script files in the ``examples/PACKAGE/plumed/plugin``
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folder and then load this plugin at runtime with the :doc:`plugin command <plugin>`.
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.. tabs::
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.. tab:: CMake build

‎doc/src/Developer_plugins.rst

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@@ -283,7 +283,7 @@ in the ``examples/kim/plugin`` folder. No changes to the sources of the
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KIM package themselves are needed; only the plugin interface and loader
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code needs to be added. This example only supports building with CMake,
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but is probably a more typical example. To compile you need to run CMake
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with -DLAMMPS_SOURCE_DIR=<path/to/lammps/src/folder>. Other
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with ``-DLAMMPS_SOURCE_DIR=<path/to/lammps/src/folder>``. Other
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configuration setting are identical to those for compiling LAMMPS.
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A second example for a plugin from a package is in the

‎doc/src/Packages_details.rst

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@@ -1823,7 +1823,8 @@ Aidan Thompson^3, Gabor Csanyi^2, Christoph Ortner^4, Ralf Drautz^1.
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**Install:**
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This package has :ref:`specific installation instructions <ml-pace>` on the
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:doc:`Build extras <Build_extras>` page.
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:doc:`Build extras <Build_extras>` page. This package may also be compiled
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as a plugin to avoid licensing conflicts when distributing binaries.
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**Supporting info:**
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@@ -2344,7 +2345,9 @@ and Gareth Tribello.
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**Install:**
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This package has :ref:`specific installation instructions <plumed>` on the :doc:`Build extras <Build_extras>` page.
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This package has :ref:`specific installation instructions <plumed>` on the
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:doc:`Build extras <Build_extras>` page. This package may also be compiled
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as a plugin to avoid licensing conflicts when distributing binaries.
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**Supporting info:**
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‎examples/PACKAGES/pace/plugin/paceplugin.nsis

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@@ -39,7 +39,7 @@ InstallDir "$LOCALAPPDATA\${PACEPLUGIN}"
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ShowInstDetails show
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ShowUninstDetails show
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SetCompressor lzma
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SetCompressor zlib
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!define MUI_ABORTWARNING
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‎examples/PACKAGES/plumed/plugin/CMakeLists.txt

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# -*- CMake -*- build system for plugin examples.
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# The is meant to be used as a template for plugins that are
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# distributed independent from the LAMMPS package.
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##########################################
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cmake_minimum_required(VERSION 3.16)
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project(plumedplugin VERSION 1.0 LANGUAGES CXX)
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set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR})
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include(CheckIncludeFileCXX)
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include(LAMMPSInterfacePlugin)
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include(PLUMED)
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##########################
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# building the plugins
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add_library(plumedplugin MODULE plumedplugin.cpp ${LAMMPS_SOURCE_DIR}/PLUMED/fix_plumed.cpp)
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target_link_libraries(plumedplugin PRIVATE LAMMPS::PLUMED)
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target_link_libraries(plumedplugin PRIVATE lammps)
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target_include_directories(plumedplugin PRIVATE ${LAMMPS_SOURCE_DIR}/PLUMED)
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set_target_properties(plumedplugin PROPERTIES PREFIX "" SUFFIX ".so")
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# MacOS seems to need this
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if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
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set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
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elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
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# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers
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set_target_properties(plumedplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
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if(CMAKE_CROSSCOMPILING)
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set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
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endif()
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get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION)
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find_program(MAKENSIS_PATH makensis)
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if(MAKENSIS_PATH)
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execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_SOURCE_DIR}/lammps.ico
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${CMAKE_SOURCE_DIR}/lammps-text-logo-wide.bmp ${CMAKE_SOURCE_DIR}/plumedplugin.nsis
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${CMAKE_BINARY_DIR})
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if(BUILD_MPI)
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if(USE_MSMPI)
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add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI plumedplugin.nsis
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DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis
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BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MSMPI.exe)
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else()
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add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI plumedplugin.nsis
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DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis
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BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}-MPI.exe)
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endif()
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else()
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add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} plumedplugin.nsis
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COMMAND ${CMAKE_COMMAND} -E echo ${PWD}
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DEPENDS plumedplugin plumed_copy lammps.ico lammps-text-logo-wide.bmp plumedplugin.nsis
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BYPRODUCTS LAMMPS-PLUMED-plugin-${LAMMPS_VERSION}.exe)
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endif()
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endif()
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else()
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set_target_properties(plumedplugin PROPERTIES LINK_FLAGS "-rdynamic")
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endif()

‎examples/PACKAGES/plumed/plugin/LAMMPSInterfacePlugin.cmake

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../../../../cmake/Modules/LAMMPSInterfacePlugin.cmake

‎examples/PACKAGES/plumed/plugin/PLUMED.cmake

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../../../../cmake/Modules/Packages/PLUMED.cmake

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