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akohlmeyakohlmey
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add USER-BFIELD package/plugin
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‎CMakeLists.txt‎

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@@ -20,7 +20,8 @@ include(LAMMPSInterfacePlugin)
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set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR})
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if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
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add_custom_target(package DEPENDS package-USER-AEAM package-USER-REBOMOS)
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add_custom_target(package DEPENDS package-USER-AEAM package-USER-BFIELD package-USER-REBOMOS)
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endif()
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add_subdirectory(USER-AEAM)
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add_subdirectory(USER-BFIELD)
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add_subdirectory(USER-REBOMOS)

‎README.md‎

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@@ -1,12 +1,13 @@
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This repository contains source code written for LAMMPS from
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various sources that is not part of the LAMMPS distribution
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for a number of reasons, but ported to be compatible with the
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23 June 2022 LAMMPS release and converted to create plugins.
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2 August 2023 LAMMPS release and converted to create plugins.
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| Folders | Origin of source code |
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|--------------|----------------------------------------------------|
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| USER-AEAM | https://github.com/psaidi/AEAM |
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| USER-REBOMOS | https://matsci.org/t/pair-rebomos/30503 |
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| Folders | Origin of source code |
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|--------------|-----------------------------------------------------------------------------|
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| USER-AEAM | https://github.com/psaidi/AEAM |
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| USER-BFIELD | https://matsci.org/t/discrepency-beween-old-version-and-new-version/50014/5 |
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| USER-REBOMOS | https://matsci.org/t/pair-rebomos/30503 |
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As of the 22 December 2022 LAMMPS release, the USER-VCSGC package
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code has been merged with upstream and the corresponding fix is now

‎USER-BFIELD/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(bfieldplugin 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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if (NOT TARGET lammps)
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include(CheckIncludeFileCXX)
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include(LAMMPSInterfacePlugin)
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endif()
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##########################
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# building the plugins
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add_library(bfieldplugin MODULE bfieldplugin.cpp ${CMAKE_CURRENT_SOURCE_DIR}/fix_bfield.cpp)
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target_link_libraries(bfieldplugin PRIVATE lammps)
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set_target_properties(bfieldplugin PROPERTIES PREFIX "" SUFFIX ".so")
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# MacOS seems to need this
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if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
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set_target_properties(bfieldplugin PROPERTIES LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
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elseif(CMAKE_SYSTEM_NAME STREQUAL "Windows")
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# tell CMake to export all symbols to a .dll on Windows with special case for MinGW cross-compilers
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set_target_properties(bfieldplugin PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
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if(CMAKE_CROSSCOMPILING)
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set_target_properties(bfieldplugin PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols")
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endif()
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get_lammps_version(${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 ${CMAKE_CURRENT_SOURCE_DIR}/../lammps.ico
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${CMAKE_CURRENT_SOURCE_DIR}/../lammps-text-logo-wide.bmp ${CMAKE_CURRENT_SOURCE_DIR}/bfieldplugin.nsis ${CMAKE_BINARY_DIR})
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if(TARGET package)
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set(mytarget package-USER-BFIELD)
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else()
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set(mytarget package)
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endif()
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if(BUILD_MPI)
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if(USE_MSMPI AND CMAKE_CROSSCOMPILING)
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add_custom_target(${mytarget} ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MSMPI bfieldplugin.nsis
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WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
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DEPENDS bfieldplugin ${CMAKE_BINARY_DIR}/lammps.ico ${CMAKE_BINARY_DIR}/lammps-text-logo-wide.bmp ${CMAKE_BINARY_DIR}/bfieldplugin.nsis
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BYPRODUCTS ${CMAKE_BINARY_DIR}/LAMMPS-USER-BFIELD-plugin-${LAMMPS_VERSION}-MSMPI.exe)
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else()
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add_custom_target(${mytarget} ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION}-MPI bfieldplugin.nsis
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WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
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DEPENDS bfieldplugin ${CMAKE_BINARY_DIR}/lammps.ico ${CMAKE_BINARY_DIR}/lammps-text-logo-wide.bmp ${CMAKE_BINARY_DIR}/bfieldplugin.nsis
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BYPRODUCTS ${CMAKE_BINARY_DIR}/LAMMPS-USER-BFIELD-plugin-${LAMMPS_VERSION}-MPI.exe)
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endif()
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else()
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add_custom_target(${mytarget} ${MAKENSIS_PATH} -V1 -DVERSION=${LAMMPS_VERSION} bfieldplugin.nsis
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WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
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DEPENDS bfieldplugin ${CMAKE_BINARY_DIR}/lammps.ico ${CMAKE_BINARY_DIR}/lammps-text-logo-wide.bmp ${CMAKE_BINARY_DIR}/bfieldplugin.nsis
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BYPRODUCTS LAMMPS-USER-BFIELD-plugin-${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(bfieldplugin PROPERTIES LINK_FLAGS "-rdynamic")
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endif()

‎USER-BFIELD/bfieldplugin.cpp‎

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#include "lammpsplugin.h"
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#include "version.h"
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#include "fix_bfield.h"
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using namespace LAMMPS_NS;
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static Fix *bfieldcreator(LAMMPS *lmp, int argc, char **argv)
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{
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return new FixBfield(lmp, argc, argv);
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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 bfield fix style
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plugin.version = LAMMPS_VERSION;
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plugin.style = "fix";
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plugin.name = "bfield";
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plugin.info = "fix bfield plugin v1.0";
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plugin.author = "Axel Kohlmeyer ([email protected])";
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plugin.creator.v2 = (lammpsplugin_factory2 *) &bfieldcreator;
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plugin.handle = handle;
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(*register_plugin)(&plugin, lmp);
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}

‎USER-BFIELD/bfieldplugin.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 BFIELDPLUGIN "LAMMPS USER-BFIELD Plugin ${VERSION}"
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OutFile "LAMMPS-USER-BFIELD-plugin-${VERSION}.exe"
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Name "${BFIELDPLUGIN}"
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InstallDir "$LOCALAPPDATA\${BFIELDPLUGIN}"
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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 $0 HKCU "Software\LAMMPS-USER-BFIELD" "Bits"
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SetRegView LastUsed
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${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 $R0 HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" "UninstallString"
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SetRegView LastUsed
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${If} ${Errors}
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DetailPrint "LAMMPS USER-BFIELD plugin not (yet) installed"
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${Else}
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MessageBox MB_YESNO "LAMMPS USER-BFIELD 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 "${BFIELDPLUGIN}" 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-BFIELD" "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 bfieldplugin.so
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# Register Application and its uninstaller
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" \
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"DisplayName" "${BFIELDPLUGIN}"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" \
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"Publisher" "The LAMMPS and USER-BFIELD Developers"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" \
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"URLInfoAbout" "lammps.org"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" \
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"DisplayIcon" "$INSTDIR\lammps.ico"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" \
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"DisplayVersion" "${VERSION}"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" \
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"InstallLocation" "$INSTDIR"
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" \
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"UninstallString" "$\"$INSTDIR\uninstall.exe$\""
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WriteRegStr HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD" \
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"QuietUninstallString" "$\"$INSTDIR\uninstall.exe$\" /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-BFIELD" \
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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 "$INSTDIR\Uninstall.exe"
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SectionEnd
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function un.onInit
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SetShellVarContext current
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functionEnd
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Section "Uninstall"
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# remove LAMMPS bitness/installation indicator always in 32-bit registry view
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SetRegView 32
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DeleteRegKey HKCU "Software\LAMMPS-USER-BFIELD"
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# unregister extension, and uninstall info
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SetRegView 64
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SetShellVarContext current
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# unregister installation
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DeleteRegKey HKCU "Software\Microsoft\Windows\CurrentVersion\Uninstall\LAMMPS-USER-BFIELD"
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# update path variables
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EnVar::SetHKCU
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# remove entry from LAMMPS plugin search path
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EnVar::DeleteValue "LAMMPS_PLUGIN_PATH" "$INSTDIR"
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Delete /REBOOTOK "$INSTDIR\bfieldplugin.so"
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Delete /REBOOTOK "$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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