Merge branch 'lammps-gui' of github.com:akohlmey/lammps into lammps-gui

# Conflicts:
#	tools/lammps-gui/lammpsgui.cpp

cmake/CMakeLists.txt

@@ -798,7 +798,7 @@ include(Documentation)
 ###############################################################################
 # Install potential and force field files in data directory
 ###############################################################################
-set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps)
+set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_DATADIR}/lammps)
 install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR})
 if(BUILD_TOOLS)
   install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR})
@@ -866,6 +866,22 @@ if(ClangFormat_FOUND)
     WORKING_DIRECTORY ${LAMMPS_SOURCE_DIR})
 endif()
 
+# Packaging
+set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "LAMMPS")
+set(CPACK_PACKAGE_VENDOR "The LAMMPS Developers")
+set(CPACK_PACKAGE_NAME "LAMMPS")
+set(CPACK_PACKAGE_VERSION "${PROJECT_VERSION}")
+
+if(CPACK_GENERATOR STREQUAL "DragNDrop")
+  set(CPACK_DMG_VOLUME_NAME "LAMMPS-macOS-universal")
+  set(CPACK_DMG_BACKGROUND_IMAGE "${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_BACKGROUND")
+  set(CPACK_DS_STORE_SETUP_SCRIPT "${LAMMPS_DIR}/cmake/packaging/LAMMPS_DMG_Setup.scpt")
+  set(CPACK_COMPONENTS_GROUPING ALL_COMPONENTS_IN_ONE)
+
+  install(FILES ${LAMMPS_DIR/cmake/packaging/README.macos DESTINATION . RENAME README.txt)
+endif()
+include(CPack)
+
 # extract Kokkos compilation settings
 get_cmake_property(_allvars VARIABLES)
 foreach(_var ${_allvars})

cmake/packaging/LAMMPS_DMG_Setup.scpt

@@ -0,0 +1,58 @@
+on run argv
+  set image_name to item 1 of argv
+
+  tell application "Finder"
+  tell disk image_name
+
+    -- wait for the image to finish mounting
+    set open_attempts to 0
+    repeat while open_attempts < 4
+      try
+        open
+          delay 1
+          set open_attempts to 5
+        close
+      on error errStr number errorNumber
+        set open_attempts to open_attempts + 1
+        delay 10
+      end try
+    end repeat
+    delay 5
+
+    -- open the image the first time and save a DS_Store with just
+    -- background and icon setup
+    open
+      set current view of container window to icon view
+      set theViewOptions to the icon view options of container window
+      set background picture of theViewOptions to file ".background:background.png"
+      set arrangement of theViewOptions to not arranged
+      set icon size of theViewOptions to 64
+      delay 5
+    close
+
+    -- next setup the position of the app and Applications symlink
+    -- plus hide all the window decoration
+    open
+      update without registering applications
+      tell container window
+        set sidebar width to 0
+        set statusbar visible to false
+        set toolbar visible to false
+        set the bounds to { 100, 40, 868, 640 }
+        set position of item "LAMMPS" to { 190, 216 }
+        set position of item "Applications" to { 576, 216 }
+        set position of item "README.txt" to { 190, 400 }
+      end tell
+      update without registering applications
+      delay 5
+    close
+
+    -- one last open and close so you can see everything looks correct
+    open
+      delay 5
+    close
+
+  end tell
+  delay 1
+end tell
+end run

cmake/packaging/README.macos

@@ -0,0 +1,46 @@
+LAMMPS and LAMMPS GUI universal binaries for macOS (arm64/x86_64)
+=================================================================
+
+This package provides universal binaries of LAMMPS and LAMMPS GUI that should
+run on macOS systems running running macOS version 11 (Big Sur) or newer.  Note
+the binaries are compiled without MPI support and contain a compatible subset
+of the available packages.
+
+The following individual commands are included:
+binary2txt lammps-gui lmp msi2lmp phana stl_bin2txt
+
+After copying the lammps-gui folder into your Applications folder, please follow
+these steps:
+
+1. Open the Terminal app
+
+2. Type the following command and press ENTER:
+
+   open ~/.zprofile
+
+   This will open a text editor for modifying the .zprofile file in your home
+   directory. 
+
+3. Add the following lines to the end of the file, save it, and close the editor
+
+   LAMMPS_INSTALL_DIR=/Applications/lammps-gui.app/Contents
+   LAMMPS_POTENTIALS=${LAMMPS_INSTALL_DIR}/share/lammps/potentials
+   LAMMPS_BENCH_DIR=${LAMMPS_INSTALL_DIR}/share/lammps/bench
+   MSI2LMP_LIBRARY=${LAMMPS_INSTALL_DIR}/share/lammps/frc_files
+   PATH=${LAMMPS_INSTALL_DIR}/bin:$PATH
+   export LAMMPS_POTENTIALS LAMMPS_BENCH_DIR PATH
+
+4. In your existing terminal, type the following command make the settings active
+
+   source ~/.zprofile
+
+   Note, you don't have to type this in new terminals, since they will apply
+   the changes from .zprofile automatically.
+
+5. Try running LAMMPS
+
+   lmp -in $LAMMPS_BENCH_DIR/in.lj
+
+6. Try running LAMMPS GUI
+
+   lammps-gui $LAMMPS_BENCH_DIR/in.rhodo

cmake/packaging/build-macos-dmg-with-gui.sh

@@ -0,0 +1,105 @@
+#!/bin/bash
+
+APP_NAME=lammps-gui
+
+echo "Delete old files, if they exist"
+rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS-macOS-multiarch.dmg
+
+echo "Create initial dmg file with macdeployqt"
+macdeployqt  lammps-gui.app -always-overwrite -dmg
+echo "Create writable dmg file"
+hdiutil convert ${APP_NAME}.dmg -format UDRW -o ${APP_NAME}-rw.dmg
+
+echo "Mount writeable DMG file in read-write mode. Keep track of device and volume names"
+DEVICE=$(hdiutil attach -readwrite -noverify ${APP_NAME}-rw.dmg | grep '^/dev/' | sed 1q | awk '{print $1}')
+VOLUME=$(df | grep ${DEVICE} | sed -e 's/^.*\(\/Volumes\/\)/\1/')
+sleep 2
+
+echo "Create link to Application folder and move README and background image files"
+
+pushd "${VOLUME}"
+ln -s /Applications .
+mv  ${APP_NAME}.app/Contents/Resources/README.txt .
+mkdir  .background
+mv ${APP_NAME}.app/Contents/Resources/LAMMPS_DMG_Background.png .background/background.png
+mv ${APP_NAME}.app LAMMPS.app
+cd LAMMPS.app/Contents
+
+echo "Attach icons to LAMMPS console and GUI executables"
+echo "read 'icns' (-16455) \"Resources/lammps.icns\";" > icon.rsrc
+Rez -a icon.rsrc -o bin/lmp
+SetFile -a C bin/lmp
+Rez -a icon.rsrc -o MacOS/lammps-gui
+SetFile -a C MacOS/lammps-gui
+rm icon.rsrc
+popd
+
+echo 'Tell the Finder to resize the window, set the background,'
+echo 'change the icon size, place the icons in the right position, etc.'
+echo '
+    tell application "Finder"
+    tell disk "'${APP_NAME}'"
+
+      -- wait for the image to finish mounting
+      set open_attempts to 0
+      repeat while open_attempts < 4
+        try
+          open
+            delay 1
+            set open_attempts to 5
+          close
+        on error errStr number errorNumber
+          set open_attempts to open_attempts + 1
+          delay 10
+        end try
+      end repeat
+      delay 5
+
+      -- open the image the first time and save a .DS_Store
+      -- just the background and icon setup
+      open
+        set current view of container window to icon view
+        set theViewOptions to the icon view options of container window
+        set background picture of theViewOptions to file ".background:background.png"
+        set arrangement of theViewOptions to not arranged
+        set icon size of theViewOptions to 64
+        delay 5
+      close
+
+      -- next set up the position of the app and Applications symlink
+      -- plus hide all window decorations
+      open
+        update without registering applications
+        tell container window
+          set sidebar width to 0
+          set statusbar visible to false
+          set toolbar visible to false
+          set the bounds to { 100, 40, 868, 640 }
+          set position of item "'LAMMPS'.app" to { 190, 216 }
+          set position of item "Applications" to { 576, 216 }
+          set position of item "README.txt" to { 190, 400 }
+        end tell
+        update without registering applications
+        delay 5
+      close
+
+      -- one last open and close to check the results
+      open
+        delay 5
+      close
+    end tell
+    delay 1
+  end tell
+' | osascript
+
+sync
+
+echo "Unmount modified disk image and convert to compressed read-only image"
+hdiutil detach "${DEVICE}"
+hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS-macOS-multiarch.dmg"
+
+echo "Delete temporary disk images"
+rm -f "${APP_NAME}-rw.dmg"
+rm -f "${APP_NAME}.dmg"
+
+exit 0

cmake/packaging/png2iconset.sh

@@ -0,0 +1,30 @@
+#!/bin/sh
+
+if [ $# != 2 ]
+then
+   echo "usage: $0 <pngfile> <iconset name>"
+   exit 1
+fi
+
+png="$1"
+ico="$2"
+
+if [ ! -f ${png} ]
+then
+   echo "PNG Image $1 not found"
+fi
+
+rm -rf ${ico}.iconset
+mkdir ${ico}.iconset
+sips -z   16   16 ${png} --out ${ico}.iconset/icon_16x16.png
+sips -z   32   32 ${png} --out ${ico}.iconset/icon_16x16@2x.png
+sips -z   32   32 ${png} --out ${ico}.iconset/icon_32x32.png
+sips -z   64   64 ${png} --out ${ico}.iconset/icon_32x32@2x.png
+sips -z  128  128 ${png} --out ${ico}.iconset/icon_128x128.png
+sips -z  256  256 ${png} --out ${ico}.iconset/icon_128x128@2x.png
+sips -z  256  256 ${png} --out ${ico}.iconset/icon_256x256.png
+sips -z  512  512 ${png} --out ${ico}.iconset/icon_256x256@2x.png
+sips -z  512  512 ${png} --out ${ico}.iconset/icon_512x512.png
+sips -z 1024 1024 ${png} --out ${ico}.iconset/icon_512x512@2x.png
+iconutil -c icns ${ico}.iconset
+rm -rf ${ico}.iconset

tools/lammps-gui/CMakeLists.txt

@@ -83,12 +83,11 @@ set(PROJECT_SOURCES
   ${PLUGIN_LOADER_SRC}
 )
 qt_add_resources(PROJECT_SOURCES lammpsgui.qrc)
-if(APPLE)
-  set(MACOSX_BUNDLE_BUNDLE_NAME lammps-gui)
-  set(MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION})
+
+if(CPACK_GENERATOR STREQUAL "DragNDrop")
   set(MACOSX_BUNDLE_COPYRIGHT GPLv2)
   set(MACOSX_BUNDLE_GUI_IDENTIFIER org.lammps.gui)
-  set(MACOSX_BUNDLE_INFO_STRING "A Simple GUI for LAMMPS")
+  set(MACOSX_BUNDLE_INFO_STRING "LAMMPS")
   set(MACOSX_BUNDLE_LONG_VERSION_STRING 0.9)
   set(MACOSX_BUNDLE_SHORT_VERSION_STRING 0.9.0)
   get_filename_component(MACOSX_BUNDLE_ICON_FILE ${MACOSX_ICON_FILE} NAME)
@@ -128,6 +127,10 @@ else()
 endif()
 target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_VERSION="${PROJECT_VERSION}")
 target_link_libraries(lammps-gui PRIVATE Qt${QT_VERSION_MAJOR}::Widgets)
+if(BUILD_OMP)
+  find_package(OpenMP COMPONENTS CXX REQUIRED)
+  target_link_libraries(lammps-gui PRIVATE OpenMP::OpenMP_CXX)
+endif()
 
 set_target_properties(lammps-gui PROPERTIES
     MACOSX_BUNDLE_GUI_IDENTIFIER my.example.com
@@ -137,6 +140,12 @@ set_target_properties(lammps-gui PROPERTIES
     WIN32_EXECUTABLE TRUE
 )
 
+if(CPACK_GENERATOR STREQUAL "DragNDrop")
+  install(TARGETS lammps-gui BUNDLE DESTINATION ${CMAKE_INSTALL_PREFIX})
+else()
+  install(TARGETS lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR})
+endif()
+
 if(QT_VERSION_MAJOR EQUAL 6)
     qt_finalize_executable(lammps-gui)
 endif()

tools/lammps-gui/lammpsgui.cpp

@@ -62,12 +62,16 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     recent_files.clear();
 
     lammps_args.clear();
-    lammps_args.push_back(mystrdup("LAMMPS GUI"));
+    lammps_args.push_back(mystrdup("LAMMPS-GUI"));
     lammps_args.push_back(mystrdup("-log"));
     lammps_args.push_back(mystrdup("none"));
 
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
-    QFont text_font(":/monospace.ttf");
+#if (__APPLE__)
+    QFont text_font("Menlo");
+#else
+    QFont text_font(":/Monospace.ttf");
+#endif
     text_font.setStyleHint(QFont::TypeWriter);
     ui->textEdit->document()->setDefaultFont(text_font);
     ui->textEdit->setMinimumSize(800, 600);
@@ -426,7 +430,11 @@ void LammpsGui::run_buffer()
     logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
                               current_file);
     logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
-    QFont text_font(":/monospace.ttf");
+#if (__APPLE__)
+    QFont text_font("Menlo");
+#else
+    QFont text_font(":/Monospace.ttf");
+#endif
     text_font.setStyleHint(QFont::TypeWriter);
     logwindow->document()->setDefaultFont(text_font);
     logwindow->setLineWrapMode(QPlainTextEdit::NoWrap);

tools/lammps-gui/lammpsgui.qrc

@@ -1,6 +1,6 @@
 <!DOCTYPE RCC><RCC version="1.0">
 <qresource>
-    <file alias="monospace.ttf">DejaVuSansMono.ttf</file>
+    <file alias="Monospace.ttf">DejaVuSansMono.ttf</file>
     <file>lammps-icon-128x128.png</file>
 </qresource>
 </RCC>

tools/phonon/CMakeLists.txt

@@ -85,6 +85,7 @@ if(USE_SPGLIB)
   include(LAMMPSUtils)
   GetFallbackURL(SPGLIB_URL SPGLIB_FALLBACK)
 
+  string(REPLACE ";" "$<SEMICOLON>" CMAKE_OSX_ARCHITECTURES_ "${CMAKE_OSX_ARCHITECTURES}")
   include(ExternalProject)
   ExternalProject_Add(spglib_build
     URL ${SPGLIB_URL} ${SPGLIB_FALLBACK}
@@ -96,6 +97,8 @@ if(USE_SPGLIB)
     -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
     -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
     -DCMAKE_POSITION_INDEPENDENT_CODE=ON
+    -DCMAKE_OSX_ARCHITECTURES=${CMAKE_OSX_ARCHITECTURES_}
+    -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}
     UPDATE_COMMAND ${CMAKE_COMMAND} -E copy_if_different ${CMAKE_CURRENT_SOURCE_DIR}/CMakeLists.spglib ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build/CMakeLists.txt
     INSTALL_COMMAND ${CMAKE_COMMAND} --build ${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/src/spglib_build-build --target install
     BUILD_BYPRODUCTS "${CMAKE_CURRENT_BINARY_DIR}/spglib_build_ext/lib/${CMAKE_STATIC_LIBRARY_PREFIX}symspg${CMAKE_STATIC_LIBRARY_SUFFIX}"