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akohlmeyakohlmey
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add infrastructure to convert pair style into plugin
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‎.gitignore

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*~
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*.o
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*.so
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*.lo
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*.cu_o
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*.ptx
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*_ptx.h
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*.a
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*.d
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*.x
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*.exe
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*.sif
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*.dll
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*.pyc
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*.whl
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a.out
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__pycache__
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Obj_*
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log.lammps
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log.cite
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*.bz2
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*.gz
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*.tar
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.*.swp
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*.orig
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*.rej
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vgcore.*
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.vagrant
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\#*#
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.#*
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.vscode
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.DS_Store
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.DS_Store?
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._*
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.Spotlight-V100
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.Trashes
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ehthumbs.db
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Thumbs.db
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.lammps_history
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.vs
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#cmake
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/build*
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/CMakeCache.txt
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/CMakeFiles/
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/Testing
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/Makefile
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/Testing
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/cmake_install.cmake
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/lmp
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out/Debug
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out/RelWithDebInfo
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out/Release
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out/x86
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out/x64

‎lammps-text-logo-wide.bmp

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‎lammps.ico

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‎pair-aeam/CMakeLists.txt

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##########################################
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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 3.10)
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if(POLICY CMP0077)
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cmake_policy(SET CMP0077 NEW)
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endif()
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project(aeamplugin VERSION 1.0 LANGUAGES CXX)
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if(NOT LAMMPS_SOURCE_DIR)
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message(FATAL_ERROR "Must set LAMMPS_SOURCE_DIR variable")
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endif()
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set(CMAKE_MODULE_PATH "${LAMMPS_SOURCE_DIR}/../cmake/Modules")
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include(CheckIncludeFileCXX)
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include(LAMMPSInterfacePlugin)
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##########################
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# building the plugins
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add_library(aeamplugin MODULE aeamplugin.cpp ${CMAKE_SOURCE_DIR}/pair_aeam.cpp)
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target_link_libraries(aeamplugin PRIVATE lammps)
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set_target_properties(aeamplugin PROPERTIES PREFIX "" SUFFIX ".so")
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# MacOS seems to need this
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if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
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set_target_properties(aeamplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
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elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
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# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers
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set_target_properties(aeamplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
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if(CMAKE_CROSSCOMPILING)
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set_target_properties(aeamplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
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endif()
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get_lammps_version(${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}/aeamplugin.nsis ${CMAKE_BINARY_DIR})
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if(BUILD_MPI)
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add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI aeamplugin.nsis
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DEPENDS aeamplugin
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BYPRODUCTS LAMMPS-USER-AEAM-plugin-${LAMMPS_VERSION}-MPI.exe)
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else()
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add_custom_target(package ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} aeamplugin.nsis
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COMMAND ${CMAKE_COMMAND} -E echo ${PWD}
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DEPENDS aeamplugin lammps.ico lammps-text-logo-wide.bmp aeamplugin.nsis
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BYPRODUCTS LAMMPS-USER-AEAM-plugin-${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(aeamplugin PROPERTIES LINK_FLAGS "-rdynamic")
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endif()

‎pair-aeam/aeamplugin.cpp

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#include "lammpsplugin.h"
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#include "version.h"
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#include "pair_aeam.h"
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using namespace LAMMPS_NS;
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static Pair *pair_aeam_creator(LAMMPS *lmp)
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{
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return new PairAEAM(lmp);
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}
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extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
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{
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lammpsplugin_t plugin;
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lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
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// register pace pair style
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plugin.version = LAMMPS_VERSION;
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plugin.style = "pair";
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plugin.name = "aeam";
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plugin.info = "AEAM plugin pair style v1.0";
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plugin.author = "Axel Kohlmeyer ([email protected])";
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plugin.creator.v1 = (lammpsplugin_factory1 *) &pair_aeam_creator;
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plugin.handle = handle;
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(*register_plugin)(&plugin, lmp);
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}

‎pair-aeam/aeamplugin.nsis

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#!Nsis Installer Command Script
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#
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# The following external defines are recognized:
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# ${VERSION} = YYYYMMDD
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!include "MUI2.nsh"
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!include "FileFunc.nsh"
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!define MUI_ICON "lammps.ico"
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!define MUI_UNICON "lammps.ico"
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!define MUI_HEADERIMAGE
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!define MUI_HEADERIMAGE_BITMAP "lammps-text-logo-wide.bmp"
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!define MUI_HEADERIMAGE_RIGHT
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Unicode true
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XPStyle on
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!include "LogicLib.nsh"
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!addplugindir "envvar/Plugins/x86-unicode"
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!include "x64.nsh"
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RequestExecutionLevel user
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!macro VerifyUserIsAdmin
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UserInfo::GetAccountType
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pop $0
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${If} $0 != "admin"
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messageBox mb_iconstop "Administrator rights required!"
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setErrorLevel 740 ;ERROR_ELEVATION_REQUIRED
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quit
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${EndIf}
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!macroend
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!define PACEPLUGIN "LAMMPS USER-AEAM Plugin ${VERSION}"
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OutFile "LAMMPS-USER-AEAM-plugin-${VERSION}.exe"
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Name "${PACEPLUGIN}"
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InstallDir "$LOCALAPPDATA\${PACEPLUGIN}"
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ShowInstDetails show
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ShowUninstDetails show
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SetCompressor lzma
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!define MUI_ABORTWARNING
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!insertmacro MUI_PAGE_DIRECTORY
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!insertmacro MUI_PAGE_INSTFILES
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!insertmacro MUI_UNPAGE_CONFIRM
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!insertmacro MUI_UNPAGE_INSTFILES
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!insertmacro MUI_LANGUAGE "English"
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function .onInit
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# Determine if LAMMPS was already installed and check whether it was in 32-bit
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# or 64-bit. Then look up path to uninstaller and offer to uninstall or quit
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SetRegView 32
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ReadRegDWORD $0 HKCU "Software\LAMMPS-USER-AEAM" "Bits"
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SetRegView LastUsed
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${If} $0 == "32"
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SetRegView 32
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${ElseIf} $0 == "64"
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SetRegView 64
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${Else}
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SetRegView 64
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${EndIf}
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ClearErrors
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ReadRegStr $R0 HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" "UninstallString"
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SetRegView LastUsed
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${If} ${Errors}
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DetailPrint "LAMMPS USER-AEAM plugin not (yet) installed"
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${Else}
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MessageBox MB_YESNO "LAMMPS USER-AEAM plugin ($0 bit) is already installed. Uninstall existing version?" /SD IDYES IDNO Quit
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Pop $R1
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StrCmp $R1 2 Quit +1
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Exec $R0
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Quit:
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Quit
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${EndIf}
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setShellVarContext all
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functionEnd
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Section "${PACEPLUGIN}" SecPaceplugin
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SectionIn RO
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# Write LAMMPS installation bitness marker. Always use 32-bit registry view
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SetRegView 32
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IntFmt $0 "0x%08X" 64
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WriteRegDWORD HKCU "Software\LAMMPS-USER-AEAM" "Bits" $0
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# Switch to "native" registry view
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SetRegView 64
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SetShellVarContext current
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SetOutPath "$INSTDIR"
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File lammps.ico
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File aeamplugin.so
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# Register Application and its uninstaller
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"DisplayName" "${PACEPLUGIN}"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"Publisher" "The LAMMPS and PACE Developers"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"URLInfoAbout" "lammps.org"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"DisplayIcon" "$INSTDIR\lammps.ico"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"DisplayVersion" "${VERSION}"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"InstallLocation" "$INSTDIR"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"UninstallString" "$\"$INSTDIR\uninstall.exe$\""
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"QuietUninstallString" "$\"$INSTDIR\uninstall.exe$\" /S"
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${GetSize} "$INSTDIR" "/S=0K" $0 $1 $2
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IntFmt $0 "0x%08X" $0
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WriteRegDWORD HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM" \
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"EstimatedSize" "$0"
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# update path variables
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EnVar::SetHKCU
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# add to LAMMPS plugin search path
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EnVar::AddValue "LAMMPS_PLUGIN_PATH" "$INSTDIR"
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WriteUninstaller "$INSTDIR\Uninstall.exe"
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SectionEnd
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function un.onInit
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SetShellVarContext current
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functionEnd
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Section "Uninstall"
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# remove LAMMPS bitness/installation indicator always in 32-bit registry view
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SetRegView 32
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DeleteRegKey HKCU "Software\LAMMPS-USER-AEAM"
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# unregister extension, and uninstall info
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SetRegView 64
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SetShellVarContext current
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# unregister installation
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DeleteRegKey HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-AEAM"
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# update path variables
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EnVar::SetHKCU
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# remove entry from LAMMPS plugin search path
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EnVar::DeleteValue "LAMMPS_PLUGIN_PATH" "$INSTDIR"
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Delete /REBOOTOK "$INSTDIR\aeamplugin.so"
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Delete /REBOOTOK "$INSTDIR\Uninstall.exe"
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Delete /REBOOTOK "$INSTDIR\lammps.ico"
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RMDir /REBOOTOK "$INSTDIR"
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SectionEnd
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# Local Variables:
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# mode: sh
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# End:

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