Merge pull request #3910 from akohlmey/add-slideshow

Add slideshow feature to LAMMPS GUI

cmake/packaging/MacOSXBundleInfo.plist.in

@@ -17,7 +17,7 @@
 	<key>CFBundleLongVersionString</key>
 	<string>${MACOSX_BUNDLE_LONG_VERSION_STRING}</string>
 	<key>CFBundleName</key>
-	<string>LAMMPS</string>
+	<string>LAMMPS_GUI</string>
 	<key>CFBundlePackageType</key>
 	<string>APPL</string>
 	<key>CFBundleShortVersionString</key>

cmake/packaging/README.macos

@@ -9,7 +9,7 @@ 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
+After copying the LAMMPS_GUI folder into your Applications folder, please follow
 these steps:
 
 1. Open the Terminal app
@@ -23,7 +23,7 @@ these steps:
 
 3. Add the following lines to the end of the file, save it, and close the editor
 
-   LAMMPS_INSTALL_DIR=/Applications/LAMMPS.app/Contents
+   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
@@ -38,9 +38,9 @@ these steps:
    the changes from .zprofile automatically.
 
    Note: the above assumes you use the default shell (zsh) that comes with
-   MacOS. If you customized MacOS to use a different shell, you'll need to modify
+   MacOS. If you customized MacOS to use a different shell, you'll need to
-   that shell's init file (.cshrc, .bashrc, etc.) instead with appropiate commands
+   modify that shell's init file (.cshrc, .bashrc, etc.) instead with
-   to modify the same environment variables.
+   appropiate commands to modify the same environment variables.
 
 5. Try running LAMMPS (which might fail, see step 7)
 
@@ -50,10 +50,10 @@ these steps:
 
    lammps-gui ${LAMMPS_BENCH_DIR}/in.rhodo
 
-   Depending on the size and resolution of your screen, the fonts may
+   Depending on the size and resolution of your screen, the fonts may be too
-   be too small to read. This can be adjusted by setting the environment
+   small to read. This can be adjusted by setting the environment variable
-   variable QT_FONT_DPI. The default value would be 72, so to increase
+   QT_FONT_DPI. The default value would be 72, so to increase the fonts by a
-   the fonts by a third one can add to the .zprofile file the line
+   third, one can add to the .zprofile file the line
 
    export QT_FONT_DPI=96
 
@@ -61,9 +61,9 @@ these steps:
 
 7. Give permission to execute the commands (lmp, lammps-gui, msi2lmp, binary2txt, phana, stl_bin2txt)
 
-   MacOS will likely block the initial run of the executables, since they
+   MacOS will likely block the initial run of the executables, since they were
-   were downloaded from the internet and are missing a known signature from an
+   downloaded from the internet and are missing a known signature from an
-   identified developer. Go to "Settings" and search for "Security settings". It
+   identified developer. Go to "Settings" and search for "Security settings".
-   should display a message that an executable like "lmp" was blocked. Press
+   It should display a message that an executable like "lmp" was blocked. Press
    "Open anyway", which might prompt you for your admin credentials. Afterwards
    "lmp" and the other executables should work as expected.

cmake/packaging/build_linux_tgz.sh

@@ -4,7 +4,7 @@ APP_NAME=lammps-gui
 DESTDIR=${PWD}/../LAMMPS_GUI
 
 echo "Delete old files, if they exist"
-rm -rf ${DESTDIR} ../LAMMPS-Linux-amd64.tar.gz
+rm -rf ${DESTDIR} ../LAMMPS_GUI-Linux-amd64.tar.gz
 
 echo "Create staging area for deployment and populate"
 DESTDIR=${DESTDIR} cmake --install .  --prefix "/"
@@ -69,7 +69,7 @@ do \
 done
 
 pushd ..
-tar -czvvf LAMMPS-Linux-amd64.tar.gz LAMMPS_GUI
+tar -czvvf LAMMPS_GUI-Linux-amd64.tar.gz LAMMPS_GUI
 popd
 
 echo "Cleanup dir"

cmake/packaging/build_macos_dmg.sh

@@ -3,7 +3,7 @@
 APP_NAME=lammps-gui
 
 echo "Delete old files, if they exist"
-rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS-macOS-multiarch.dmg
+rm -f ${APP_NAME}.dmg ${APP_NAME}-rw.dmg LAMMPS_GUI-macOS-multiarch.dmg
 
 echo "Create initial dmg file with macdeployqt"
 macdeployqt  lammps-gui.app -dmg
@@ -22,8 +22,8 @@ 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
+mv ${APP_NAME}.app LAMMPS_GUI.app
-cd LAMMPS.app/Contents
+cd LAMMPS_GUI.app/Contents
 
 echo "Attach icons to LAMMPS console and GUI executables"
 echo "read 'icns' (-16455) \"Resources/lammps.icns\";" > icon.rsrc
@@ -75,7 +75,7 @@ echo '
           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 "'LAMMPS_GUI'.app" to { 190, 216 }
           set position of item "Applications" to { 576, 216 }
           set position of item "README.txt" to { 190, 400 }
         end tell
@@ -96,12 +96,12 @@ 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"
+hdiutil convert "${APP_NAME}-rw.dmg" -format UDZO -o "LAMMPS_GUI-macOS-multiarch.dmg"
 
 echo "Attach icon to .dmg file"
 echo "read 'icns' (-16455) \"lammps-gui.app/Contents/Resources/lammps.icns\";" > icon.rsrc
-Rez -a icon.rsrc -o LAMMPS-macOS-multiarch.dmg
+Rez -a icon.rsrc -o LAMMPS_GUI-macOS-multiarch.dmg
-SetFile -a C LAMMPS-macOS-multiarch.dmg
+SetFile -a C LAMMPS_GUI-macOS-multiarch.dmg
 rm icon.rsrc
 
 echo "Delete temporary disk images"

cmake/packaging/build_windows_vs.cmake

@@ -1,7 +1,7 @@
 # CMake script to be run post installation to build zipped package
 
 # clean up old zipfile and deployment tree
-file(REMOVE LAMMPS-Win10-amd64.zip)
+file(REMOVE LAMMPS_GUI-Win10-amd64.zip)
 file(REMOVE_RECURSE LAMMPS_GUI)
 file(RENAME ${INSTNAME} LAMMPS_GUI)
 
@@ -22,7 +22,7 @@ execute_process(COMMAND cmd.exe /c qtdeploy.bat COMMAND_ECHO STDERR)
 file(REMOVE qtdeploy.bat)
 
 # create zip archive
-file(WRITE makearchive.ps1 "Compress-Archive -Path LAMMPS_GUI -CompressionLevel Optimal -DestinationPath LAMMPS-Win10-amd64.zip")
+file(WRITE makearchive.ps1 "Compress-Archive -Path LAMMPS_GUI -CompressionLevel Optimal -DestinationPath LAMMPS_GUI-Win10-amd64.zip")
 execute_process(COMMAND powershell -ExecutionPolicy Bypass -File makearchive.ps1)
 file(REMOVE makearchive.ps1)
 file(REMOVE_RECURSE LAMMPS_GUI)

doc/src/Howto_lammps_gui.rst

@@ -1,7 +1,7 @@
 Using the LAMMPS GUI
 ====================
 
-This document describes **LAMMPS GUI version 1.3**.
+This document describes **LAMMPS GUI version 1.4**.
 
 -----
 
@@ -168,7 +168,7 @@ Chart Window
 ------------
 
 By default, when starting a run, a "Chart Window" will open that displays charts
-of thermodynamic output of the LAMMPS calculation as shown below.
+of the thermodynamic output of the LAMMPS calculation as shown below.
 
 .. image:: JPG/lammps-gui-chart.png
    :align: center
@@ -191,6 +191,22 @@ unless the format, number, or names of output columns are changed or the
 current time step is reset with :doc:`reset_timestep <reset_timestep>`
 or a :doc:`clear <clear>` command is issued.
 
+Image Slide Show
+----------------
+
+By default, in case the LAMMPS input contains a :doc:`dump image
+<dump_image>` command, a "Slide Show" window will open which loads and
+displays the images created by LAMMPS as they are written.
+
+.. image:: JPG/lammps-gui-slideshow.png
+   :align: center
+   :scale: 50%
+
+The various buttons at the bottom right of the window allow to either
+single step through the list of images or play an animation (as a
+continuous loop or once from first to last).  It is also possible to
+zoom in or zoom out.
+
 Variable Info
 -------------
 
@@ -213,7 +229,7 @@ via the "Set Variables..." dialog from the ``Run`` menu.
 Viewing Snapshot Images
 -----------------------
 
-By selecting the ``View Image`` entry in the ``Run`` menu, by hitting
+By selecting the ``Create Image`` entry in the ``Run`` menu, by hitting
 the `Ctrl-I` (`Command-I` on macOS) hotkey, or by clicking on the
 "palette" button in the status bar, LAMMPS GUI will issue a
 :doc:`write_dump image <dump_image>` command and read the resulting
@@ -347,7 +363,7 @@ not defined as far as the built-in parser can detect them.  New rows for
 additional variables can be added through the ``Add Row`` button and
 existing rows may be deleted by clicking on the ``X`` icons on the right.
 
-The ``View Image`` entry will send a :doc:`dump image <dump_image>`
+The ``Create Image`` entry will send a :doc:`dump image <dump_image>`
 command to the LAMMPS instance, read the resulting file, and show it in
 an ``Image Viewer`` window.
 
@@ -389,13 +405,13 @@ and looks of the LAMMPS GUI application.  The settings are grouped
 and each group is displayed within a tab.
 
 .. |guiprefs1| image:: JPG/lammps-gui-prefs-general.png
-   :width: 25%
+   :width: 32%
 
 .. |guiprefs2| image:: JPG/lammps-gui-prefs-accel.png
-   :width: 25%
+   :width: 32%
 
 .. |guiprefs3| image:: JPG/lammps-gui-prefs-image.png
-   :width: 25%
+   :width: 32%
 
 |guiprefs1|  |guiprefs2|  |guiprefs3|
 
@@ -405,7 +421,7 @@ General Settings:
 - *Echo input to log:* when checked, all input commands, including
   variable expansions, will be echoed to the log window. This is
   equivalent to using `-echo screen` at the command line.  There is no
-  log *file* produced since it always uses `-log none`.
+  log *file* produced by default, since LAMMPS GUI uses `-log none`.
 - *Include citation details:* when checked full citation info will be
   included to the log window.  This is equivalent to using `-cite
   screen` on the command line.
@@ -414,6 +430,9 @@ General Settings:
 - *Show chart window by default:* when checked, the thermodynamic
   output of a LAMMPS run will be collected and displayed in a chart
   window as line graphs.
+- *Show slide show window by default:* when checked, a slide show
+  window will be shown with images from a dump image command, if
+  present, in the LAMMPS input.
 - *Replace log window on new run:* when checked, an existing log
   window will be replaced on a new LAMMPS run, otherwise each run will
   create a new log window.
@@ -481,54 +500,52 @@ instead of Ctrl/Control).
      - Function
      - Hotkey
      - Function
-     - Hotkey
-     - Function
    * - Ctrl+N
      - New File
      - Ctrl+Z
      - Undo edit
      - Ctrl+Enter
      - Run LAMMPS
-     - Ctrl+Shift+A
-     - About LAMMPS
    * - Ctrl+O
      - Open File
      - Ctrl+Shift+Z
      - Redo edit
      - Ctrl+/
      - Stop Active Run
-     - Ctrl+Shift+H
-     - Quick Help
    * - CTRL+S
      - Save File
      - Ctrl+C
      - Copy text
      - Ctrl+Shift+V
      - Set Variables
-     - Ctrl+Shift+G
-     - LAMMPS GUI Howto
    * - Ctrl+Shift+S
      - Save File As
      - Ctrl+X
      - Cut text
      - Ctrl+I
      - Snapshot Image
-     - Ctrl+Shift+M
-     - LAMMPS Manual
    * - Ctrl+Q
      - Quit
      - Ctrl+V
      - Paste text
-     - Ctrl+P
+     - Ctrl-L
-     - Preferences
+     - Slide Show
-     - Ctrl+?
-     - Context Help
    * - Ctrl-W
      - Close Window
      - Ctrl-A
      - Select All
-     - Ctrl-Shift-Enter
+     - Ctrl+P
-     - Run Current File
+     - Preferences
+   * - Ctrl+Shift+A
+     - About LAMMPS
+     - Ctrl+Shift+H
+     - Quick Help
+     - Ctrl+Shift+G
+     - LAMMPS GUI Howto
+   * - Ctrl+Shift+M
+     - LAMMPS Manual
+     - Ctrl+?
+     - Context Help
      - Ctrl-Shift-W
      - Show Variables
 

doc/utils/sphinx-config/false_positives.txt

@@ -1506,6 +1506,7 @@ Im
 imageint
 Imageint
 Imagemagick
+imagename
 imd
 Impey
 impl

src/dump_image.cpp

@@ -36,6 +36,8 @@
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
+#include "output.h"
+#include "thermo.h"
 #include "tokenizer.h"
 #include "update.h"
 #include "variable.h"
@@ -77,18 +79,10 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
 
   // set filetype based on filename suffix
 
-  int n = strlen(filename);
+  if (utils::strmatch(filename, "\\.jpg$") || utils::strmatch(filename, "\\.JPG$")
-  if (strlen(filename) > 4 && strcmp(&filename[n-4],".jpg") == 0)
+      || utils::strmatch(filename, "\\.jpeg$") || utils::strmatch(filename, "\\.JPEG$"))
     filetype = JPG;
-  else if (strlen(filename) > 4 && strcmp(&filename[n-4],".JPG") == 0)
+  else if  (utils::strmatch(filename, "\\.png$") || utils::strmatch(filename, "\\.PNG$"))
-    filetype = JPG;
-  else if (strlen(filename) > 5 && strcmp(&filename[n-5],".jpeg") == 0)
-    filetype = JPG;
-  else if (strlen(filename) > 5 && strcmp(&filename[n-5],".JPEG") == 0)
-    filetype = JPG;
-  else if (strlen(filename) > 4 && strcmp(&filename[n-4],".png") == 0)
-    filetype = PNG;
-  else if (strlen(filename) > 4 && strcmp(&filename[n-4],".PNG") == 0)
     filetype = PNG;
   else filetype = PPM;
 
@@ -481,6 +475,7 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
 DumpImage::~DumpImage()
 {
   delete image;
+  output->thermo->set_image_fname("");
 
   delete[] diamtype;
   delete[] diamelement;
@@ -792,6 +787,12 @@ void DumpImage::write()
     if (multifile) {
       fclose(fp);
       fp = nullptr;
+
+      // cache last dump image filename for access through library interface.
+      // update only *after* the file has been written so there will be no invalid read.
+      // have to recreate the substitution done within openfile().
+
+      output->thermo->set_image_fname(utils::star_subst(filename, update->ntimestep, padflag));
     }
   }
 }

src/dump_movie.cpp

@@ -69,9 +69,8 @@ void DumpMovie::init_style()
 {
   // initialize image style circumventing multifile check
 
-  multifile = 1;
+  multifile_override = 1;
   DumpImage::init_style();
-  multifile = 0;
 }
 
 /* ---------------------------------------------------------------------- */

src/library.cpp

@@ -822,6 +822,10 @@ argument string.
      - line number (0-based) of current line in current file or buffer
      - pointer to int
      - no
+   * - imagename
+     - file name of the last :doc:`dump image <dump_image>` file written
+     - pointer to 0-terminated const char array
+     - no
    * - step
      - timestep when the last thermo output was generated or -1
      - pointer to bigint
@@ -866,6 +870,9 @@ void *lammps_last_thermo(void *handle, const char *what, int index)
     } else if (strcmp(what, "line") == 0) {
       val = (void *) th->get_line();
 
+    } else if (strcmp(what, "imagename") == 0) {
+      val = (void *) th->get_image_fname();
+
     } else if (strcmp(what, "step") == 0) {
       val = (void *) th->get_timestep();
 
@@ -2489,9 +2496,9 @@ string, otherwise 1.
 int lammps_variable_info(void *handle, int idx, char *buffer, int buf_size) {
   auto lmp = (LAMMPS *) handle;
   Info info(lmp);
-  auto varinfo = info.get_variable_info(idx);
 
   if ((idx >= 0) && (idx < lmp->input->variable->nvar)) {
+    auto varinfo = info.get_variable_info(idx);
     strncpy(buffer, varinfo.c_str(), buf_size);
     return 1;
   }

src/read_restart.cpp

@@ -796,9 +796,12 @@ void ReadRestart::header()
     } else if (flag == ATOM_ID) {
       atom->tag_enable = read_int();
     } else if (flag == ATOM_MAP_STYLE) {
-      atom->map_style = read_int();
+      // we should be able to enable an atom map, even
+      // if the simulation in the restart didn't use one
+      int itmp = read_int();
+      if (atom->map_user == Atom::MAP_NONE) atom->map_style = itmp;
     } else if (flag == ATOM_MAP_USER) {
-      atom->map_user  = read_int();
+      int itmp = read_int();  // ignored
     } else if (flag == ATOM_SORTFREQ) {
       atom->sortfreq = read_int();
     } else if (flag == ATOM_SORTBIN) {

src/thermo.cpp

@@ -113,6 +113,7 @@ Thermo::Thermo(LAMMPS *_lmp, int narg, char **arg) :
   flushflag = 0;
   ntimestep = -1;
   nline = -1;
+  image_fname.clear();
 
   // set style and corresponding lineflag
   // custom style builds its own line of keywords, including wildcard expansion

src/thermo.h

@@ -42,14 +42,17 @@ class Thermo : protected Pointers {
   void compute(int);
   int evaluate_keyword(const std::string &, double *);
 
-  // for accessing cached thermo data
+  // for accessing cached thermo and related data
-  const int *get_nfield() const { return &nfield; }
   const int *get_line() const { return &nline; }
+  const char *get_image_fname() const { return image_fname.c_str(); }
+
+  const int *get_nfield() const { return &nfield; }
   const bigint *get_timestep() const { return &ntimestep; }
   const std::vector<multitype> &get_fields() const { return field_data; }
   const std::vector<std::string> &get_keywords() const { return keyword; }
 
   void set_line(int _nline) { nline = _nline; }
+  void set_image_fname(const std::string &fname) { image_fname = fname; }
 
  private:
   int nfield, nfield_initial;
@@ -75,6 +78,7 @@ class Thermo : protected Pointers {
   bigint natoms;
   bigint ntimestep;
   int nline;
+  std::string image_fname;
 
   // data used by routines that compute single values
   int ivalue;          // integer value to print

tools/lammps-gui/CMakeLists.txt

@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.16)
 
-project(lammps-gui VERSION 1.3.1 LANGUAGES CXX)
+project(lammps-gui VERSION 1.4.1 LANGUAGES CXX)
 
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)
@@ -72,17 +72,17 @@ find_package(Qt5 5.12 REQUIRED COMPONENTS Widgets Charts)
 
 set(PROJECT_SOURCES
   main.cpp
+  lammpsgui.cpp
+  lammpsgui.h
+  lammpsgui.ui
+  chartviewer.cpp
+  chartviewer.h
   codeeditor.cpp
   codeeditor.h
   highlighter.cpp
   highlighter.h
   imageviewer.cpp
   imageviewer.h
-  chartviewer.cpp
-  chartviewer.h
-  lammpsgui.cpp
-  lammpsgui.h
-  lammpsgui.ui
   lammpsrunner.h
   lammpswrapper.cpp
   lammpswrapper.h
@@ -93,6 +93,8 @@ set(PROJECT_SOURCES
   preferences.h
   setvariables.cpp
   setvariables.h
+  slideshow.h
+  slideshow.cpp
   stdcapture.cpp
   ${PLUGIN_LOADER_SRC}
   ${ICON_RC_FILE}

tools/lammps-gui/TODO.md

@@ -2,12 +2,8 @@ LAMMPS-GUI TODO list:
 
 # Short term goals
 
-- rewrite syntax highlighting to be line oriented instead of word oriented.
-  handle first part of line based on regular expressions, then advance and only highlight strings and numbers.
-  handle "&" continuation and multiline strings with """ like C style comments in Qt docs example
 - add "syntax check" with enabled "-skiprun" flag
 - switch input file editor to read-only while loop is running
-- add slideshow of images from dump image commands in the input
 
 # Long term ideas
 - rewrite entire application to build the App and its layout manually

tools/lammps-gui/highlighter.cpp

@@ -13,242 +13,220 @@
 
 #include "highlighter.h"
 
-Highlighter::Highlighter(QTextDocument *parent) : QSyntaxHighlighter(parent)
+Highlighter::Highlighter(QTextDocument *parent) :
+    QSyntaxHighlighter(parent),
+    isLattice1(QStringLiteral("^\\s*(units|atom_style|change_box|dielectric|dimension)\\s+(\\S+)")),
+    isLattice2(QStringLiteral("^\\s*(lattice|region|create_box|create_atoms|delete_atoms|displace_"
+                              "atoms)\\s+(\\S+)\\s+(\\S+)")),
+    isLattice3(QStringLiteral("^\\s*(boundary|replicate)\\s+(\\S+)\\s+(\\S+)\\s+(\\S+)")),
+    isOutput1(QStringLiteral("^\\s*(echo|log|write_data|write_coeff|write_restart|restart|info|"
+                             "thermo|print|thermo_style|"
+                             "timer|pair_write|bond_write|angle_write|dihedral_write)\\s+(\\S+)")),
+    isOutput2(QStringLiteral("^\\s*(write_dump|shell|thermo_modify)\\s+(\\S+)\\s+(\\S+)")),
+    isRead(QStringLiteral("^\\s*(include|read_restart|read_data|read_dump|molecule)")),
+    isStyle(QStringLiteral("^\\s*(fix|compute|dump)\\s+(\\S+)\\s+(\\S+)\\s+(\\S+)")),
+    isForce(QStringLiteral(
+        "^\\s*(pair_style|bond_style|angle_style|dihedral_style|improper_style|kspace_style|pair_"
+        "coeff|angle_coeff|bond_coeff|dihedral_coeff|improper_coeff)\\s+(\\S+)")),
+    isDefine(QStringLiteral("^\\s*(group|variable|python|set|group2ndx|ndx2group|kim|kim_query|mdi)"
+                            "\\s+(\\S+)\\s+(\\S+)")),
+    isUndo(QStringLiteral("^\\s*(unfix|uncompute|undump|label|jump|next)\\s+(\\S+)")),
+    isParticle(QStringLiteral("^\\s*(pair_modify|mass|velocity|create_bonds|delete_"
+                              "bonds|kspace_modify|labelmap|atom_modify)\\s+(\\S+)")),
+    isSetup(QStringLiteral(
+        "^\\s*(min_style|min_modify|run_style|timestep|neighbor|neigh_modify|suffix|special_bonds|"
+        "balance|box|clear|plugin|quit|comm_modify|comm_style|newton|package|partition|processors|"
+        "reset_atoms|reset_ids|reset_timestep|dump_modify|fix_modify|compute_modify)")),
+    isRun(QStringLiteral("^\\s*(minimize|minimize/kk|run|rerun|tad|neb|neb/spin|prd|server|temper/"
+                         "npt|temper/grem|temper|message|hyper|dynamical_matrix|dynamical_matrix/"
+                         "kk|third_order|third_order/kk|fitpod)")),
+    isVariable(QStringLiteral("\\s+(\\$[a-z]|\\${[^} ]+}|\\$\\(\\S+\\))")),
+    isReference(
+        QStringLiteral("\\s+(c_\\S+|C_\\S+|f_\\S+|F_\\S+|i_\\S+|i2_\\S+|d_\\S+|d2_\\S+|v_\\S+)")),
+    isNumber1(QStringLiteral("(^|\\s+)[0-9:*]+")), // integer and integer ranges
+    isNumber2(QStringLiteral("(^|\\s+)[0-9]+\\.[0-9]*[edED]?[-+]?[0-9]*")), // floating point 1
+    isNumber3(QStringLiteral("(^|\\s+)[0-9]*\\.[0-9]+[edED]?[-+]?[0-9]*")), // floating point 2
+    isNumber4(QStringLiteral("(^|\\s+)[0-9]+([edED][-+]?[0-9]+)?")),        // floating point 3
+    isSpecial(
+        QStringLiteral("(\\s\\+?-?INF|\\sEDGE|\\sNULL|\\sSELF|if\\s|then\\s|else\\s|elif\\s)")),
+    isContinue(QStringLiteral("&$")), isComment(QStringLiteral("#.*")),
+    isQuotedComment(QStringLiteral("(\".*#.*\"|'.*#.*')")),
+    isTriple(QStringLiteral("[^\"]*\"\"\"[^\"]*")),
+    isString(QStringLiteral("(\".+?\"|'.+?'|\"\"\".*\"\"\")")), in_triple(false)
 {
-    HighlightingRule rule;
+    formatNumber.setForeground(Qt::blue);
+    formatString.setForeground(Qt::darkGreen);
+    formatString.setFontWeight(QFont::Normal);
+    formatComment.setForeground(Qt::red);
+    formatSpecial.setForeground(Qt::darkMagenta);
+    formatSpecial.setFontWeight(QFont::Bold);
+    formatParticle.setForeground(Qt::darkRed);
+    formatParticle.setFontWeight(QFont::Bold);
+    formatRun.setForeground(Qt::darkBlue);
+    formatRun.setFontWeight(QFont::Bold);
+    formatVariable.setForeground(Qt::darkGray);
+    formatVariable.setFontWeight(QFont::Bold);
 
-    outputFormat.setForeground(Qt::darkYellow);
+    formatOutput.setForeground(Qt::darkYellow);
-    outputFormat.setFontWeight(QFont::Bold);
+    formatOutput.setFontWeight(QFont::Bold);
-    readFormat.setForeground(Qt::magenta);
+    formatRead.setForeground(Qt::magenta);
-    readFormat.setFontWeight(QFont::Bold);
+    formatRead.setFontWeight(QFont::Bold);
-    latticeFormat.setForeground(Qt::darkGreen);
+    formatLattice.setForeground(Qt::darkGreen);
-    latticeFormat.setFontWeight(QFont::Bold);
+    formatLattice.setFontWeight(QFont::Bold);
-    particleFormat.setForeground(Qt::darkRed);
+    formatSetup.setForeground(Qt::darkCyan);
-    particleFormat.setFontWeight(QFont::Bold);
+    formatSetup.setFontWeight(QFont::Bold);
-    setupFormat.setForeground(Qt::darkCyan);
-    setupFormat.setFontWeight(QFont::Bold);
-    runFormat.setForeground(Qt::darkBlue);
-    runFormat.setFontWeight(QFont::Bold);
-    defineFormat.setForeground(Qt::darkMagenta);
-    defineFormat.setFontWeight(QFont::Bold);
-
-    numberFormat.setForeground(Qt::blue);
-    commentFormat.setForeground(Qt::red);
-    stringFormat.setForeground(Qt::darkGreen);
-    stringFormat.setFontWeight(QFont::Normal);
-
-    const QString output_keywords[] = {
-        QStringLiteral("^\\s*log\\W"),           QStringLiteral("^\\s*write_data\\W"),
-        QStringLiteral("^\\s*write_dump\\W"),    QStringLiteral("^\\s*write_coeff\\W"),
-        QStringLiteral("^\\s*info\\W"),          QStringLiteral("^\\s*shell\\W"),
-        QStringLiteral("^\\s*write_restart\\W"), QStringLiteral("^\\s*restart\\W"),
-        QStringLiteral("^\\s*dump\\W"),          QStringLiteral("^\\s*undump\\W"),
-        QStringLiteral("^\\s*thermo\\W"),        QStringLiteral("^\\s*thermo_modify\\W"),
-        QStringLiteral("^\\s*thermo_style\\W"),  QStringLiteral("^\\s*print\\W"),
-        QStringLiteral("^\\s*timer\\W")};
-    for (const QString &pattern : output_keywords) {
-        rule.pattern = QRegularExpression(pattern);
-        rule.format  = outputFormat;
-        highlightingRules.append(rule);
-    }
-
-    const QString read_keywords[] = {
-        QStringLiteral("^\\s*include\\W"), QStringLiteral("^\\s*read_restart\\W"),
-        QStringLiteral("^\\s*read_data\\W"), QStringLiteral("^\\s*read_dump\\W"),
-        QStringLiteral("^\\s*molecule\\W")};
-    for (const QString &pattern : read_keywords) {
-        rule.pattern = QRegularExpression(pattern);
-        rule.format  = readFormat;
-        highlightingRules.append(rule);
-    }
-
-    const QString lattice_keywords[] = {
-        QStringLiteral("^\\s*boundary\\W"),     QStringLiteral("^\\s*units\\W"),
-        QStringLiteral("^\\s*atom_style\\W"),   QStringLiteral("^\\s*lattice\\W"),
-        QStringLiteral("^\\s*region\\W"),       QStringLiteral("^\\s*create_box\\W"),
-        QStringLiteral("^\\s*create_atoms\\W"), QStringLiteral("^\\s*dielectric\\W"),
-        QStringLiteral("^\\s*delete_atoms\\W"), QStringLiteral("^\\s*displace_atoms\\W"),
-        QStringLiteral("^\\s*change_box\\W"),   QStringLiteral("^\\s*dimension\\W"),
-        QStringLiteral("^\\s*replicate\\W")};
-    for (const QString &pattern : lattice_keywords) {
-        rule.pattern = QRegularExpression(pattern);
-        rule.format  = latticeFormat;
-        highlightingRules.append(rule);
-    }
-
-    const QString particle_keywords[] = {
-        QStringLiteral("^\\s*pair_coeff\\W"),     QStringLiteral("^\\s*pair_style\\W"),
-        QStringLiteral("^\\s*pair_modify\\W"),    QStringLiteral("^\\s*pair_write\\W"),
-        QStringLiteral("^\\s*mass\\W"),           QStringLiteral("^\\s*velocity\\W"),
-        QStringLiteral("^\\s*angle_coeff\\W"),    QStringLiteral("^\\s*angle_style\\W"),
-        QStringLiteral("^\\s*angle_write\\W"),    QStringLiteral("^\\s*atom_modify\\W"),
-        QStringLiteral("^\\s*atom_style\\W"),     QStringLiteral("^\\s*bond_coeff\\W"),
-        QStringLiteral("^\\s*bond_style\\W"),     QStringLiteral("^\\s*bond_write\\W"),
-        QStringLiteral("^\\s*create_bonds\\W"),   QStringLiteral("^\\s*delete_bonds\\W"),
-        QStringLiteral("^\\s*kspace_style\\W"),   QStringLiteral("^\\s*kspace_modify\\W"),
-        QStringLiteral("^\\s*dihedral_style\\W"), QStringLiteral("^\\s*dihedral_coeff\\W"),
-        QStringLiteral("^\\s*dihedral_write\\W"), QStringLiteral("^\\s*improper_style\\W"),
-        QStringLiteral("^\\s*improper_coeff\\W"), QStringLiteral("^\\s*labelmap\\W")};
-    for (const QString &pattern : particle_keywords) {
-        rule.pattern = QRegularExpression(pattern);
-        rule.format  = particleFormat;
-        highlightingRules.append(rule);
-    }
-
-    const QString setup_keywords[] = {QStringLiteral("^\\s*min_style\\W"),
-                                      QStringLiteral("^\\s*min_modify\\W"),
-                                      QStringLiteral("^\\s*run_style\\W"),
-                                      QStringLiteral("^\\s*timestep\\W"),
-                                      QStringLiteral("^\\s*neighbor\\W"),
-                                      QStringLiteral("^\\s*neigh_modify\\W"),
-                                      QStringLiteral("^\\s*suffix\\W"),
-                                      QStringLiteral("^\\s*special_bonds\\W"),
-                                      QStringLiteral("^\\s*balance\\W"),
-                                      QStringLiteral("^\\s*box\\W"),
-                                      QStringLiteral("^\\s*clear\\W"),
-                                      QStringLiteral("^\\s*comm_modify\\W"),
-                                      QStringLiteral("^\\s*comm_style\\W"),
-                                      QStringLiteral("^\\s*newton\\W"),
-                                      QStringLiteral("^\\s*package\\W"),
-                                      QStringLiteral("^\\s*processors\\W"),
-                                      QStringLiteral("^\\s*reset_atoms\\W"),
-                                      QStringLiteral("^\\s*dump_modify\\W"),
-                                      QStringLiteral("^\\s*reset_ids\\W"),
-                                      QStringLiteral("^\\s*reset_timestep\\W"),
-                                      QStringLiteral("^\\s*label\\W"),
-                                      QStringLiteral("^\\s*jump\\W"),
-                                      QStringLiteral("^\\s*next\\W"),
-                                      QStringLiteral("^\\s*loop\\W")
-
-    };
-    for (const QString &pattern : setup_keywords) {
-        rule.pattern = QRegularExpression(pattern);
-        rule.format  = setupFormat;
-        highlightingRules.append(rule);
-    }
-
-    const QString run_keywords[] = {QStringLiteral("^\\s*minimize\\W"),
-                                    QStringLiteral("^\\s*minimize/kk\\W"),
-                                    QStringLiteral("^\\s*run\\W"),
-                                    QStringLiteral("^\\s*rerun\\W"),
-                                    QStringLiteral("^\\s*tad\\W"),
-                                    QStringLiteral("^\\s*neb\\W"),
-                                    QStringLiteral("^\\s*neb/spin\\W"),
-                                    QStringLiteral("^\\s*prd\\W"),
-                                    QStringLiteral("^\\s*quit\\W"),
-                                    QStringLiteral("^\\s*server\\W"),
-                                    QStringLiteral("^\\s*temper/npt\\W"),
-                                    QStringLiteral("^\\s*temper/grem\\W"),
-                                    QStringLiteral("^\\s*temper\\W"),
-                                    QStringLiteral("^\\s*message\\W"),
-                                    QStringLiteral("^\\s*hyper\\W"),
-                                    QStringLiteral("^\\s*dynamical_matrix\\W"),
-                                    QStringLiteral("^\\s*dynamical_matrix/kk\\W"),
-                                    QStringLiteral("^\\s*third_order\\W"),
-                                    QStringLiteral("^\\s*third_order/kk\\W"),
-                                    QStringLiteral("^\\s*fitpod\\W"),
-                                    QStringLiteral("^\\s*if\\W"),
-                                    QStringLiteral("^\\s*then\\W"),
-                                    QStringLiteral("^\\s*elif\\W"),
-                                    QStringLiteral("^\\s*else\\W")};
-    for (const QString &pattern : run_keywords) {
-        rule.pattern = QRegularExpression(pattern);
-        rule.format  = runFormat;
-        highlightingRules.append(rule);
-    }
-
-    const QString define_keywords[] = {QStringLiteral("^\\s*variable\\W"),
-                                       QStringLiteral("^\\s*group\\W"),
-                                       QStringLiteral("^\\s*compute\\W"),
-                                       QStringLiteral("^\\s*python\\W"),
-                                       QStringLiteral("^\\s*set\\W"),
-                                       QStringLiteral("^\\s*uncompute\\W"),
-                                       QStringLiteral("^\\s*kim_query\\W"),
-                                       QStringLiteral("^\\s*kim\\W"),
-                                       QStringLiteral("^\\s*group2ndx\\W"),
-                                       QStringLiteral("^\\s*ndx2group\\W"),
-                                       QStringLiteral("^\\s*compute_modify\\W"),
-                                       QStringLiteral("^\\s*fix_modify\\W"),
-                                       QStringLiteral("^\\s*fix\\W"),
-                                       QStringLiteral("^\\s*unfix\\W"),
-                                       QStringLiteral("^\\s*INF\\W"),
-                                       QStringLiteral("^\\s*EDGE\\W"),
-                                       QStringLiteral("^\\s*NULL\\W"),
-                                       QStringLiteral("^\\s*&\\s*$"),
-                                       QStringLiteral("^\\s*mdi\\W")};
-    for (const QString &pattern : define_keywords) {
-        rule.pattern = QRegularExpression(pattern);
-        rule.format  = defineFormat;
-        highlightingRules.append(rule);
-    }
-
-    const QString number_keywords[] = {
-        QStringLiteral("(^|\\s+)[0-9:*]+"),                          // integer and integer ranges
-        QStringLiteral("(^|\\s+)[0-9]+\\.[0-9]*[edED]?[-+]?[0-9]*"), // floating point 1
-        QStringLiteral("(^|\\s+)[0-9]*\\.[0-9]+[edED]?[-+]?[0-9]*"), // floating point 2
-        QStringLiteral("(^|\\s+)[0-9]+([edED][-+]?[0-9]+)?")         // floating point 3
-    };
-    for (const QString &pattern : number_keywords) {
-        rule.pattern = QRegularExpression(pattern);
-        rule.format  = numberFormat;
-        highlightingRules.append(rule);
-    }
-
-    // comments, must come before strings but after other keywords.
-    rule.pattern = QRegularExpression("#.*");
-    rule.format  = commentFormat;
-    highlightingRules.append(rule);
-
-    // strings, must come last so it overwrites other formatting
-    rule.pattern = QRegularExpression("(\".*\"|'.*')");
-    rule.format  = stringFormat;
-    highlightingRules.append(rule);
 }
 
 void Highlighter::highlightBlock(const QString &text)
 {
-    // clang-format off
+    // nothing to do for empty lines
-    auto style = QRegularExpression("^(fix|compute|dump|set)\\s+(\\w+)\\s+(\\S+)\\s+(\\S+)").match(text);
+    if (text.isEmpty()) return;
-    auto force = QRegularExpression("^(atom_style|pair_style|bond_style|angle_style|dihedral_style|improper_style|kspace_style)\\s+(\\S+)").match(text);
+
-    auto defs = QRegularExpression("^(group|variable)\\s+(\\S+)\\s+(\\S+)").match(text);
+    auto match = isLattice1.match(text);
-    auto undo = QRegularExpression("^(unfix|uncompute|undump)\\s+(\\w+)").match(text);
+    if (match.hasMatch()) {
-    // clang-format on
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatLattice);
-    bool do_style = true;
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatRun);
-    bool do_force = true;
+    }
-    bool do_defs  = true;
+
-    bool do_undo  = true;
+    match = isLattice2.match(text);
-    for (const HighlightingRule &rule : qAsConst(highlightingRules)) {
+    if (match.hasMatch()) {
-        QRegularExpressionMatchIterator matchIterator = rule.pattern.globalMatch(text);
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatLattice);
-        while (matchIterator.hasNext()) {
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatString);
-            QRegularExpressionMatch match = matchIterator.next();
+        setFormat(match.capturedStart(3), match.capturedLength(3), formatRun);
-            // special treatment for fix/compute/dump styles etc.
+    }
-            if (style.hasMatch() && do_style) {
+
-                setFormat(style.capturedStart(1), style.capturedLength(1), defineFormat);
+    match = isLattice3.match(text);
-                setFormat(style.capturedStart(2), style.capturedLength(2), numberFormat);
+    if (match.hasMatch()) {
-                setFormat(style.capturedStart(3), style.capturedLength(3), stringFormat);
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatLattice);
-                setFormat(style.capturedStart(4), style.capturedLength(4), runFormat);
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatString);
-                do_style = false;
+        setFormat(match.capturedStart(3), match.capturedLength(3), formatString);
-                // special treatment for force styles styles
+        setFormat(match.capturedStart(4), match.capturedLength(4), formatString);
-            } else if (force.hasMatch() && do_force) {
+    }
-                setFormat(force.capturedStart(1), force.capturedLength(1), particleFormat);
+
-                setFormat(force.capturedStart(2), force.capturedLength(2), runFormat);
+    match = isOutput1.match(text);
-                do_force = false;
+    if (match.hasMatch()) {
-                // special treatment for undo commands
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatOutput);
-            } else if (undo.hasMatch() && do_undo) {
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatString);
-                setFormat(undo.capturedStart(1), undo.capturedLength(1), defineFormat);
+    }
-                setFormat(undo.capturedStart(2), undo.capturedLength(2), stringFormat);
+
-                do_undo = false;
+    match = isOutput2.match(text);
-                // special treatment for some definitions
+    if (match.hasMatch()) {
-            } else if (defs.hasMatch() && do_defs) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatOutput);
-                setFormat(defs.capturedStart(1), defs.capturedLength(1), particleFormat);
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatString);
-                setFormat(defs.capturedStart(2), defs.capturedLength(2), stringFormat);
+        setFormat(match.capturedStart(3), match.capturedLength(3), formatRun);
-                setFormat(defs.capturedStart(3), defs.capturedLength(3), runFormat);
+    }
-                do_defs = false;
+
-            } else {
+    match = isRead.match(text);
-                setFormat(match.capturedStart(), match.capturedLength(), rule.format);
+    if (match.hasMatch()) {
-            }
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatRead);
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatString);
+    }
+
+    match = isStyle.match(text);
+    if (match.hasMatch()) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatParticle);
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatNumber);
+        setFormat(match.capturedStart(3), match.capturedLength(3), formatString);
+        setFormat(match.capturedStart(4), match.capturedLength(4), formatRun);
+    }
+
+    match = isForce.match(text);
+    if (match.hasMatch()) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatParticle);
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatRun);
+    }
+
+    match = isUndo.match(text);
+    if (match.hasMatch()) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatSpecial);
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatString);
+    }
+
+    match = isDefine.match(text);
+    if (match.hasMatch()) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatParticle);
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatString);
+        setFormat(match.capturedStart(3), match.capturedLength(3), formatRun);
+    }
+
+    match = isParticle.match(text);
+    if (match.hasMatch()) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatParticle);
+        setFormat(match.capturedStart(2), match.capturedLength(2), formatString);
+    }
+
+    match = isSetup.match(text);
+    if (match.hasMatch()) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatSetup);
+    }
+
+    match = isRun.match(text);
+    if (match.hasMatch()) {
+        setFormat(match.capturedStart(1), match.capturedLength(1), formatRun);
+    }
+
+    // numbers
+    QRegularExpression numbers[] = {isNumber1, isNumber2, isNumber3, isNumber4};
+    for (auto &number : numbers) {
+        auto num = number.globalMatch(text);
+        while (num.hasNext()) {
+            auto match = num.next();
+            setFormat(match.capturedStart(), match.capturedLength(), formatNumber);
         }
     }
+
+    // variables
+    auto vars = isVariable.globalMatch(text);
+    while (vars.hasNext()) {
+        auto match = vars.next();
+        setFormat(match.capturedStart(), match.capturedLength(), formatVariable);
+    }
+
+    // references
+    auto refs = isReference.globalMatch(text);
+    while (refs.hasNext()) {
+        auto match = refs.next();
+        setFormat(match.capturedStart(), match.capturedLength(), formatVariable);
+    }
+
+    // continuation character
+    auto multiline = isContinue.match(text);
+    if (multiline.hasMatch())
+        setFormat(multiline.capturedStart(0), multiline.capturedLength(0), formatSpecial);
+
+    // special keywords
+    auto special = isSpecial.globalMatch(text);
+    while (special.hasNext()) {
+        auto match = special.next();
+        setFormat(match.capturedStart(), match.capturedLength(), formatSpecial);
+    }
+
+    // comments, must come before strings but after other keywords.
+    auto comment = isComment.match(text);
+    if (comment.hasMatch() && !isQuotedComment.match(text).hasMatch() && !in_triple) {
+        setFormat(comment.capturedStart(0), comment.capturedLength(0), formatComment);
+        return;
+    }
+
+    // strings, must come last so they can overwrite other formatting
+    auto string = isString.globalMatch(text);
+    while (string.hasNext()) {
+        auto match = string.next();
+        setFormat(match.capturedStart(), match.capturedLength(), formatString);
+    }
+
+    auto triple = isTriple.match(text);
+    if (triple.hasMatch()) {
+        if (in_triple) {
+            in_triple = false;
+            setFormat(0, triple.capturedStart(0) + triple.capturedLength(0), formatString);
+        } else {
+            in_triple = true;
+            setFormat(triple.capturedStart(0), -1, formatString);
+        }
+    } else {
+        if (in_triple) setFormat(0, text.size(), formatString);
+    }
 }
 // Local Variables:
 // c-basic-offset: 4

tools/lammps-gui/highlighter.h

@@ -28,23 +28,27 @@ protected:
     void highlightBlock(const QString &text) override;
 
 private:
-    struct HighlightingRule {
+    QRegularExpression isLattice1, isLattice2, isLattice3;
-        QRegularExpression pattern;
+    QRegularExpression isOutput1, isOutput2, isRead;
-        QTextCharFormat format;
+    QTextCharFormat formatOutput, formatRead, formatLattice, formatSetup;
-    };
+    QRegularExpression isStyle, isForce, isDefine, isUndo;
-    QVector<HighlightingRule> highlightingRules;
+    QRegularExpression isParticle, isSetup, isRun;
+    QTextCharFormat formatParticle, formatRun, formatDefine;
+    QRegularExpression isVariable, isReference;
+    QTextCharFormat formatVariable;
+    QRegularExpression isNumber1, isNumber2, isNumber3, isNumber4;
+    QTextCharFormat formatNumber;
+    QRegularExpression isSpecial, isContinue;
+    QTextCharFormat formatSpecial;
+    QRegularExpression isComment;
+    QRegularExpression isQuotedComment;
+    QTextCharFormat formatComment;
+    QRegularExpression isTriple;
+    QRegularExpression isString;
+    QTextCharFormat formatString;
 
-    QTextCharFormat outputFormat;
+    int in_triple;
-    QTextCharFormat readFormat;
+    int startIndex;
-    QTextCharFormat latticeFormat;
-    QTextCharFormat particleFormat;
-    QTextCharFormat setupFormat;
-    QTextCharFormat runFormat;
-    QTextCharFormat defineFormat;
-
-    QTextCharFormat numberFormat;
-    QTextCharFormat stringFormat;
-    QTextCharFormat commentFormat;
 };
 #endif
 // Local Variables:

tools/lammps-gui/imageviewer.cpp

@@ -103,8 +103,10 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
     connect(xval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size);
     connect(yval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size);
 
+    // workaround for incorrect highlight bug on macOS
     auto *dummy = new QPushButton(QIcon(), "");
     dummy->hide();
+
     auto *dossao = new QPushButton(QIcon(":/hd-img.png"), "");
     dossao->setCheckable(true);
     dossao->setToolTip("Toggle SSAO rendering");
@@ -190,6 +192,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
     mainLayout->addLayout(menuLayout);
     mainLayout->addWidget(scrollArea);
     mainLayout->addWidget(buttonBox);
+    setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
     setWindowTitle(QString("Image Viewer: ") + QFileInfo(fileName).fileName());
     createActions();
 
@@ -207,9 +210,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
     resize(image.width() + 20, image.height() + 50);
 
     scrollArea->setVisible(true);
-    fitToWindowAct->setEnabled(true);
     updateActions();
-    if (!fitToWindowAct->isChecked()) imageLabel->adjustSize();
     setLayout(mainLayout);
 }
 
@@ -464,30 +465,6 @@ void ImageViewer::saveAs()
 
 void ImageViewer::copy() {}
 
-void ImageViewer::zoomIn()
-{
-    scaleImage(1.25);
-}
-
-void ImageViewer::zoomOut()
-{
-    scaleImage(0.8);
-}
-
-void ImageViewer::normalSize()
-{
-    imageLabel->adjustSize();
-    scaleFactor = 1.0;
-}
-
-void ImageViewer::fitToWindow()
-{
-    bool fitToWindow = fitToWindowAct->isChecked();
-    scrollArea->setWidgetResizable(fitToWindow);
-    if (!fitToWindow) normalSize();
-    updateActions();
-}
-
 void ImageViewer::saveFile(const QString &fileName)
 {
     if (!fileName.isEmpty()) image.save(fileName);
@@ -509,39 +486,12 @@ void ImageViewer::createActions()
     QAction *exitAct = fileMenu->addAction("&Close", this, &QWidget::close);
     exitAct->setIcon(QIcon(":/window-close.png"));
     exitAct->setShortcut(QKeySequence::fromString("Ctrl+W"));
-
-    QMenu *viewMenu = menuBar->addMenu("&View");
-
-    zoomInAct = viewMenu->addAction("Image Zoom &In (25%)", this, &ImageViewer::zoomIn);
-    zoomInAct->setShortcut(QKeySequence::ZoomIn);
-    zoomInAct->setIcon(QIcon(":/gtk-zoom-in.png"));
-    zoomInAct->setEnabled(false);
-
-    zoomOutAct = viewMenu->addAction("Image Zoom &Out (25%)", this, &ImageViewer::zoomOut);
-    zoomOutAct->setShortcut(QKeySequence::ZoomOut);
-    zoomOutAct->setIcon(QIcon(":/gtk-zoom-out.png"));
-    zoomOutAct->setEnabled(false);
-
-    normalSizeAct = viewMenu->addAction("&Reset Image Size", this, &ImageViewer::normalSize);
-    normalSizeAct->setShortcut(QKeySequence::fromString("Ctrl+0"));
-    normalSizeAct->setIcon(QIcon(":/gtk-zoom-fit.png"));
-    normalSizeAct->setEnabled(false);
-
-    viewMenu->addSeparator();
-
-    fitToWindowAct = viewMenu->addAction("&Fit to Window", this, &ImageViewer::fitToWindow);
-    fitToWindowAct->setEnabled(false);
-    fitToWindowAct->setCheckable(true);
-    fitToWindowAct->setShortcut(QKeySequence::fromString("Ctrl+="));
 }
 
 void ImageViewer::updateActions()
 {
     saveAsAct->setEnabled(!image.isNull());
     copyAct->setEnabled(!image.isNull());
-    zoomInAct->setEnabled(!fitToWindowAct->isChecked());
-    zoomOutAct->setEnabled(!fitToWindowAct->isChecked());
-    normalSizeAct->setEnabled(!fitToWindowAct->isChecked());
 }
 
 void ImageViewer::scaleImage(double factor)
@@ -555,8 +505,6 @@ void ImageViewer::scaleImage(double factor)
 
     adjustScrollBar(scrollArea->horizontalScrollBar(), factor);
     adjustScrollBar(scrollArea->verticalScrollBar(), factor);
-    zoomInAct->setEnabled(scaleFactor < 3.0);
-    zoomOutAct->setEnabled(scaleFactor > 0.333);
 }
 
 void ImageViewer::adjustScrollBar(QScrollBar *scrollBar, double factor)

tools/lammps-gui/imageviewer.h

@@ -40,10 +40,6 @@ public:
 private slots:
     void saveAs();
     void copy();
-    void zoomIn();
-    void zoomOut();
-    void normalSize();
-    void fitToWindow();
 
     void edit_size();
     void reset_view();

tools/lammps-gui/lammpsgui.cpp

@@ -20,6 +20,7 @@
 #include "logwindow.h"
 #include "preferences.h"
 #include "setvariables.h"
+#include "slideshow.h"
 #include "stdcapture.h"
 #include "ui_lammpsgui.h"
 
@@ -96,8 +97,8 @@ static bool has_exe(const QString &exe)
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
     status(nullptr), logwindow(nullptr), imagewindow(nullptr), chartwindow(nullptr),
-    logupdater(nullptr), dirstatus(nullptr), progress(nullptr), prefdialog(nullptr),
+    slideshow(nullptr), logupdater(nullptr), dirstatus(nullptr), progress(nullptr),
-    lammpsstatus(nullptr), varwindow(nullptr)
+    prefdialog(nullptr), lammpsstatus(nullptr), varwindow(nullptr)
 {
     // enforce using the plain ASCII C locale within the GUI.
     QLocale::setDefault(QLocale("C"));
@@ -239,6 +240,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     connect(ui->actionView_Log_Window, &QAction::triggered, this, &LammpsGui::view_log);
     connect(ui->actionView_Graph_Window, &QAction::triggered, this, &LammpsGui::view_chart);
     connect(ui->actionView_Image_Window, &QAction::triggered, this, &LammpsGui::view_image);
+    connect(ui->actionView_Slide_Show, &QAction::triggered, this, &LammpsGui::view_slides);
     connect(ui->actionView_Variable_Window, &QAction::triggered, this, &LammpsGui::view_variables);
     connect(ui->action_1, &QAction::triggered, this, &LammpsGui::open_recent);
     connect(ui->action_2, &QAction::triggered, this, &LammpsGui::open_recent);
@@ -307,6 +309,7 @@ LammpsGui::~LammpsGui()
     delete chartwindow;
     delete dirstatus;
     delete varwindow;
+    delete slideshow;
 }
 
 void LammpsGui::new_document()
@@ -545,6 +548,10 @@ void LammpsGui::open_file(const QString &fileName)
     dirstatus->setText(QString(" Directory: ") + current_dir);
     status->setText("Ready.");
 
+    if (slideshow) {
+        delete slideshow;
+        slideshow = nullptr;
+    }
     update_variables();
 }
 
@@ -710,20 +717,25 @@ void LammpsGui::logupdate()
         }
     }
 
+    // get timestep
+    int step  = 0;
+    void *ptr = lammps.last_thermo("step", 0);
+    if (ptr) {
+        if (lammps.extract_setting("bigint") == 4)
+            step = *(int *)ptr;
+        else
+            step = (int)*(int64_t *)ptr;
+    }
+
     // extract cached thermo data
     if (chartwindow) {
         // thermo data is not yet valid during setup
         void *ptr = lammps.last_thermo("setup", 0);
         if (ptr && *(int *)ptr) return;
 
-        ptr = lammps.last_thermo("step", 0);
+        ptr = lammps.last_thermo("num", 0);
         if (ptr) {
-            int step = 0;
+            int ncols = *(int *)ptr;
-            if (lammps.extract_setting("bigint") == 4)
-                step = *(int *)ptr;
-            else
-                step = (int)*(int64_t *)ptr;
-            int ncols = *(int *)lammps.last_thermo("num", 0);
 
             // check if the column assignment has changed
             // if yes, delete charts and start over
@@ -768,6 +780,22 @@ void LammpsGui::logupdate()
             }
         }
     }
+
+    // update list of available image file names
+
+    QString imagefile = (const char *)lammps.last_thermo("imagename", 0);
+    if (!imagefile.isEmpty()) {
+        if (!slideshow) {
+            slideshow = new SlideShow(current_file);
+            if (QSettings().value("viewslide", true).toBool())
+                slideshow->show();
+            else
+                slideshow->hide();
+        } else {
+            slideshow->setWindowTitle(QString("LAMMPS-GUI - Slide Show: ") + current_file);
+        }
+        slideshow->add_image(imagefile);
+    }
 }
 
 void LammpsGui::modified()
@@ -956,6 +984,12 @@ void LammpsGui::do_run(bool use_buffer)
     else
         chartwindow->hide();
 
+    if (slideshow) {
+        slideshow->setWindowTitle("LAMMPS-GUI - Slide Show");
+        slideshow->clear();
+        slideshow->hide();
+    }
+
     logupdater = new QTimer(this);
     connect(logupdater, &QTimer::timeout, this, &LammpsGui::logupdate);
     logupdater->start(100);
@@ -982,6 +1016,15 @@ void LammpsGui::render_image()
     imagewindow->show();
 }
 
+void LammpsGui::view_slides()
+{
+    if (!slideshow) slideshow = new SlideShow(current_file);
+    if (slideshow->isVisible())
+        slideshow->hide();
+    else
+        slideshow->show();
+}
+
 void LammpsGui::view_chart()
 {
     QSettings settings;
@@ -1068,6 +1111,7 @@ void LammpsGui::about()
 
     QMessageBox msg;
     msg.setWindowTitle("About LAMMPS");
+    msg.setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
     msg.setText(version.c_str());
     msg.setInformativeText(info.c_str());
     msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64, 64));
@@ -1087,6 +1131,7 @@ void LammpsGui::help()
 {
     QMessageBox msg;
     msg.setWindowTitle("LAMMPS-GUI Quick Help");
+    msg.setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
     msg.setText("<div>This is LAMMPS-GUI version " LAMMPS_GUI_VERSION "</div>");
     msg.setInformativeText("<p>LAMMPS GUI is a graphical text editor that is linked to the LAMMPS "
                            "library and thus can run LAMMPS directly using the contents of the "

tools/lammps-gui/lammpsgui.h

@@ -45,6 +45,7 @@ class StdCapture;
 class Preferences;
 class ImageViewer;
 class ChartWindow;
+class SlideShow;
 
 class LammpsGui : public QMainWindow {
     Q_OBJECT
@@ -84,6 +85,7 @@ private slots:
     void stop_run();
     void edit_variables();
     void render_image();
+    void view_slides();
     void view_image();
     void view_chart();
     void view_log();
@@ -107,6 +109,7 @@ private:
     LogWindow *logwindow;
     ImageViewer *imagewindow;
     ChartWindow *chartwindow;
+    SlideShow *slideshow;
     QTimer *logupdater;
     QLabel *dirstatus;
     QProgressBar *progress;

tools/lammps-gui/lammpsgui.qrc

@@ -1,49 +1,57 @@
+<!-- -*- xml -*- -->
 <RCC>
-    <qresource prefix="/">
+  <qresource prefix="/">
-        <file>lammps-icon-128x128.png</file>
+    <file>lammps-icon-128x128.png</file>
-        <file>antialias.png</file>
+    <file>antialias.png</file>
-        <file>application-calc.png</file>
+    <file>application-calc.png</file>
-        <file>application-exit.png</file>
+    <file>application-exit.png</file>
-        <file>application-plot.png</file>
+    <file>application-plot.png</file>
-        <file>axes-img.png</file>
+    <file>axes-img.png</file>
-        <file>document-new.png</file>
+    <file>document-new.png</file>
-        <file>document-open-recent.png</file>
+    <file>document-open-recent.png</file>
-        <file>document-open.png</file>
+    <file>document-open.png</file>
-        <file>document-revert.png</file>
+    <file>document-revert.png</file>
-        <file>document-save-as.png</file>
+    <file>document-save-as.png</file>
-        <file>document-save.png</file>
+    <file>document-save.png</file>
-        <file>edit-copy.png</file>
+    <file>edit-copy.png</file>
-        <file>edit-cut.png</file>
+    <file>edit-cut.png</file>
-        <file>edit-delete.png</file>
+    <file>edit-delete.png</file>
-        <file>edit-paste.png</file>
+    <file>edit-paste.png</file>
-        <file>edit-redo.png</file>
+    <file>edit-redo.png</file>
-        <file>edit-undo.png</file>
+    <file>edit-undo.png</file>
-        <file>emblem-photos.png</file>
+    <file>emblem-photos.png</file>
-        <file>gtk-go-down.png</file>
+    <file>go-first.png</file>
-        <file>gtk-go-up.png</file>
+    <file>go-last.png</file>
-        <file>gtk-zoom-fit.png</file>
+    <file>go-next-2.png</file>
-        <file>gtk-zoom-in.png</file>
+    <file>go-previous-2.png</file>
-        <file>gtk-zoom-out.png</file>
+    <file>gtk-go-down.png</file>
-        <file>hd-img.png</file>
+    <file>gtk-go-up.png</file>
-        <file>help-about.png</file>
+    <file>gtk-zoom-fit.png</file>
-        <file>help-browser.png</file>
+    <file>gtk-zoom-in.png</file>
-        <file>help-faq.png</file>
+    <file>gtk-zoom-out.png</file>
-        <file>help_index.table</file>
+    <file>hd-img.png</file>
-        <file>object-rotate-left.png</file>
+    <file>help-about.png</file>
-        <file>object-rotate-right.png</file>
+    <file>help-browser.png</file>
-        <file>ovito.png</file>
+    <file>help-faq.png</file>
-        <file>preferences-desktop-font.png</file>
+    <file>help_index.table</file>
-        <file>preferences-desktop-personal.png</file>
+    <file>image-x-generic.png</file>
-        <file>preferences-desktop.png</file>
+    <file>media-playback-start-2.png</file>
-        <file>process-stop.png</file>
+    <file>media-playlist-repeat.png</file>
-        <file>run-file.png</file>
+    <file>object-rotate-left.png</file>
-        <file>system-box.png</file>
+    <file>object-rotate-right.png</file>
-        <file>system-help.png</file>
+    <file>ovito.png</file>
-        <file>system-run.png</file>
+    <file>preferences-desktop-font.png</file>
-        <file>utilities-terminal.png</file>
+    <file>preferences-desktop-personal.png</file>
-        <file>vdw-style.png</file>
+    <file>preferences-desktop.png</file>
-        <file>vmd.png</file>
+    <file>process-stop.png</file>
-        <file>window-close.png</file>
+    <file>run-file.png</file>
-        <file>x-office-drawing.png</file>
+    <file>system-box.png</file>
-    </qresource>
+    <file>system-help.png</file>
+    <file>system-run.png</file>
+    <file>utilities-terminal.png</file>
+    <file>vdw-style.png</file>
+    <file>vmd.png</file>
+    <file>window-close.png</file>
+    <file>x-office-drawing.png</file>
+  </qresource>
 </RCC>

tools/lammps-gui/lammpsgui.ui

@@ -93,6 +93,7 @@
     <addaction name="actionView_Log_Window"/>
     <addaction name="actionView_Graph_Window"/>
     <addaction name="actionView_Image_Window"/>
+    <addaction name="actionView_Slide_Show"/>
     <addaction name="actionView_Variable_Window"/>
    </widget>
    <addaction name="menuFile"/>
@@ -250,7 +251,7 @@
     <iconset theme=":/emblem-photos.png"/>
    </property>
    <property name="text">
-    <string>View &amp;Image</string>
+    <string>Create &amp;Image</string>
    </property>
    <property name="shortcut">
     <string>Ctrl+I</string>
@@ -352,6 +353,17 @@
     <string>Ctrl+Shift+C</string>
    </property>
   </action>
+  <action name="actionView_Slide_Show">
+   <property name="icon">
+    <iconset theme=":/image-x-generic.png"/>
+   </property>
+   <property name="text">
+    <string>&amp;Slide Show Window</string>
+   </property>
+   <property name="shortcut">
+    <string>Ctrl+L</string>
+   </property>
+  </action>
   <action name="action_1">
    <property name="icon">
     <iconset theme=":/document-open-recent.png"/>

tools/lammps-gui/preferences.cpp

@@ -78,6 +78,7 @@ Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     layout->addWidget(tabWidget);
     layout->addWidget(buttonBox);
     setLayout(layout);
+    setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
     setWindowTitle("LAMMPS-GUI - Preferences");
     resize(500, 400);
 }
@@ -161,6 +162,8 @@ void Preferences::accept()
     if (box) settings->setValue("viewlog", box->isChecked());
     box = tabWidget->findChild<QCheckBox *>("viewchart");
     if (box) settings->setValue("viewchart", box->isChecked());
+    box = tabWidget->findChild<QCheckBox *>("viewslide");
+    if (box) settings->setValue("viewslide", box->isChecked());
 
     if (need_relaunch) {
         QMessageBox msg(QMessageBox::Information, QString("Relaunching LAMMPS-GUI"),
@@ -192,6 +195,9 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa
     auto *pltv = new QCheckBox("Show chart window by default");
     pltv->setObjectName("viewchart");
     pltv->setCheckState(settings->value("viewchart", true).toBool() ? Qt::Checked : Qt::Unchecked);
+    auto *sldv = new QCheckBox("Show slide show window by default");
+    sldv->setObjectName("viewslide");
+    sldv->setCheckState(settings->value("viewslide", true).toBool() ? Qt::Checked : Qt::Unchecked);
     auto *logr = new QCheckBox("Replace log window on new run");
     logr->setObjectName("logreplace");
     logr->setCheckState(settings->value("logreplace", false).toBool() ? Qt::Checked
@@ -232,6 +238,7 @@ GeneralTab::GeneralTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *pa
     layout->addWidget(cite);
     layout->addWidget(logv);
     layout->addWidget(pltv);
+    layout->addWidget(sldv);
     layout->addWidget(logr);
     layout->addWidget(pltr);
     layout->addWidget(imgr);

tools/lammps-gui/setvariables.cpp

@@ -55,6 +55,7 @@ SetVariables::SetVariables(QList<QPair<QString, QString>> &_vars, QWidget *paren
 
     layout->addWidget(buttonBox);
     setLayout(layout);
+    setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
     setWindowTitle("LAMMPS-GUI - Set Variables");
     resize(300, 200);
 }

tools/lammps-gui/slideshow.cpp

@@ -0,0 +1,280 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "slideshow.h"
+
+#include <QDialogButtonBox>
+#include <QFileInfo>
+#include <QGuiApplication>
+#include <QHBoxLayout>
+#include <QImage>
+#include <QImageReader>
+#include <QLabel>
+#include <QPalette>
+#include <QPushButton>
+#include <QScreen>
+#include <QSettings>
+#include <QShortcut>
+#include <QSpacerItem>
+#include <QTimer>
+#include <QVBoxLayout>
+
+SlideShow::SlideShow(const QString &fileName, QWidget *parent) :
+    QDialog(parent), playtimer(nullptr), imageLabel(new QLabel), imageName(new QLabel("(none)")),
+    do_loop(true)
+{
+    imageLabel->setBackgroundRole(QPalette::Base);
+    imageLabel->setScaledContents(false);
+    imageLabel->setMinimumSize(100, 100);
+
+    imageName->setFrameStyle(QFrame::Raised);
+    imageName->setFrameShape(QFrame::Panel);
+    imageName->setAlignment(Qt::AlignCenter);
+    imageName->setSizePolicy(QSizePolicy::Expanding, QSizePolicy::Expanding);
+
+    auto *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), this);
+    QObject::connect(shortcut, &QShortcut::activated, this, &SlideShow::close);
+
+    buttonBox = new QDialogButtonBox(QDialogButtonBox::Close);
+
+    connect(buttonBox, &QDialogButtonBox::accepted, this, &QDialog::accept);
+    connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject);
+
+    auto *mainLayout = new QVBoxLayout;
+    auto *navLayout  = new QHBoxLayout;
+    auto *botLayout  = new QHBoxLayout;
+
+    // workaround for incorrect highlight bug on macOS
+    auto *dummy = new QPushButton(QIcon(), "");
+    dummy->hide();
+
+    auto *gofirst = new QPushButton(QIcon(":/go-first.png"), "");
+    gofirst->setToolTip("Go to first Image");
+    auto *goprev = new QPushButton(QIcon(":/go-previous-2.png"), "");
+    goprev->setToolTip("Go to previous Image");
+    auto *goplay = new QPushButton(QIcon(":/media-playback-start-2.png"), "");
+    goplay->setToolTip("Play animation");
+    goplay->setCheckable(true);
+    goplay->setChecked(playtimer);
+    goplay->setObjectName("play");
+    auto *gonext = new QPushButton(QIcon(":/go-next-2.png"), "");
+    gonext->setToolTip("Go to next Image");
+    auto *golast = new QPushButton(QIcon(":/go-last.png"), "");
+    golast->setToolTip("Go to last Image");
+    auto *goloop = new QPushButton(QIcon(":/media-playlist-repeat.png"), "");
+    goloop->setToolTip("Loop animation");
+    goloop->setCheckable(true);
+    goloop->setChecked(do_loop);
+
+    auto *zoomin = new QPushButton(QIcon(":/gtk-zoom-in.png"), "");
+    zoomin->setToolTip("Zoom in by 10 percent");
+    auto *zoomout = new QPushButton(QIcon(":/gtk-zoom-out.png"), "");
+    zoomout->setToolTip("Zoom out by 10 percent");
+    auto *normal = new QPushButton(QIcon(":/gtk-zoom-fit.png"), "");
+    normal->setToolTip("Reset zoom to normal");
+
+    connect(gofirst, &QPushButton::released, this, &SlideShow::first);
+    connect(goprev, &QPushButton::released, this, &SlideShow::prev);
+    connect(goplay, &QPushButton::released, this, &SlideShow::play);
+    connect(gonext, &QPushButton::released, this, &SlideShow::next);
+    connect(golast, &QPushButton::released, this, &SlideShow::last);
+    connect(goloop, &QPushButton::released, this, &SlideShow::loop);
+    connect(zoomin, &QPushButton::released, this, &SlideShow::zoomIn);
+    connect(zoomout, &QPushButton::released, this, &SlideShow::zoomOut);
+    connect(gofirst, &QPushButton::released, this, &SlideShow::first);
+    connect(normal, &QPushButton::released, this, &SlideShow::normalSize);
+
+    navLayout->addSpacerItem(new QSpacerItem(10, 10, QSizePolicy::Expanding, QSizePolicy::Minimum));
+    navLayout->addWidget(dummy);
+    navLayout->addWidget(gofirst);
+    navLayout->addWidget(goprev);
+    navLayout->addWidget(goplay);
+    navLayout->addWidget(gonext);
+    navLayout->addWidget(golast);
+    navLayout->addWidget(goloop);
+
+    navLayout->addWidget(zoomin);
+    navLayout->addWidget(zoomout);
+    navLayout->addWidget(normal);
+
+    mainLayout->addWidget(imageLabel);
+    mainLayout->addLayout(navLayout);
+
+    botLayout->addWidget(imageName);
+    botLayout->addWidget(buttonBox);
+    botLayout->setStretch(0, 3);
+    mainLayout->addLayout(botLayout);
+
+    setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
+    setWindowTitle(QString("LAMMPS-GUI - Slide Show: ") + QFileInfo(fileName).fileName());
+
+    imagefiles.clear();
+    scaleFactor = 1.0;
+    current     = 0;
+
+    auto maxsize = QGuiApplication::primaryScreen()->availableSize() * 4 / 5;
+    maxheight    = maxsize.height();
+    maxwidth     = maxsize.width();
+
+    setLayout(mainLayout);
+}
+
+void SlideShow::add_image(const QString &filename)
+{
+    if (!imagefiles.contains(filename)) {
+        int lastidx = imagefiles.size();
+        imagefiles.append(filename);
+        loadImage(lastidx);
+    }
+}
+
+void SlideShow::clear()
+{
+    imagefiles.clear();
+    image.fill(Qt::black);
+    imageLabel->setPixmap(QPixmap::fromImage(image));
+    imageLabel->adjustSize();
+    imageName->setText("(none)");
+    repaint();
+}
+
+void SlideShow::loadImage(int idx)
+{
+    if ((idx < 0) || (idx >= imagefiles.size())) return;
+
+    do {
+        QImageReader reader(imagefiles[idx]);
+        reader.setAutoTransform(true);
+        const QImage newImage = reader.read();
+
+        // There was an error reading the image file. Try reading the previous image instead.
+        if (newImage.isNull()) {
+            --idx;
+        } else {
+            int newheight = (int)newImage.height() * scaleFactor;
+            int newwidth  = (int)newImage.width() * scaleFactor;
+            image         = newImage.scaled(newwidth, newheight, Qt::IgnoreAspectRatio,
+                                            Qt::SmoothTransformation);
+            imageLabel->setPixmap(QPixmap::fromImage(image));
+            imageLabel->setMinimumSize(newwidth, newheight);
+            imageName->setText(QString(" Image %1 / %2 : %3 ")
+                                   .arg(idx + 1)
+                                   .arg(imagefiles.size())
+                                   .arg(imagefiles[idx]));
+            adjustSize();
+            current = idx;
+            break;
+        }
+    } while (idx >= 0);
+}
+
+void SlideShow::first()
+{
+    current = 0;
+    loadImage(current);
+}
+
+void SlideShow::last()
+{
+    current = imagefiles.size() - 1;
+    loadImage(current);
+}
+
+void SlideShow::play()
+{
+    // if we do not loop, start animation from beginning
+    if (!do_loop) current = 0;
+
+    if (playtimer) {
+        playtimer->stop();
+        delete playtimer;
+        playtimer = nullptr;
+    } else {
+        playtimer = new QTimer(this);
+        connect(playtimer, &QTimer::timeout, this, &SlideShow::next);
+        playtimer->start(100);
+    }
+
+    // reset push button state. use findChild() if not triggered from button.
+    QPushButton *button = qobject_cast<QPushButton *>(sender());
+    if (!button) button = findChild<QPushButton *>("play");
+    if (button) button->setChecked(playtimer);
+}
+
+void SlideShow::next()
+{
+    ++current;
+    if (current >= imagefiles.size()) {
+        if (do_loop) {
+            current = 0;
+        } else {
+            // stop animation
+            if (playtimer) play();
+            --current;
+        }
+    }
+    loadImage(current);
+}
+
+void SlideShow::prev()
+{
+    --current;
+    if (current < 0) {
+        if (do_loop)
+            current = imagefiles.size() - 1;
+        else
+            current = 0;
+    }
+    loadImage(current);
+}
+
+void SlideShow::loop()
+{
+    QPushButton *button = qobject_cast<QPushButton *>(sender());
+    do_loop             = !do_loop;
+    button->setChecked(do_loop);
+}
+
+void SlideShow::zoomIn()
+{
+    scaleImage(1.1);
+}
+
+void SlideShow::zoomOut()
+{
+    scaleImage(0.9);
+}
+
+void SlideShow::normalSize()
+{
+    scaleFactor = 1.0;
+    scaleImage(1.0);
+}
+
+void SlideShow::scaleImage(double factor)
+{
+    // compute maxfactor so the image is not scaled beyond 80 of width or height of screen
+    double maxfactor = 10.0;
+    maxfactor        = qMin((double)maxheight / (double)image.height(), maxfactor);
+    maxfactor        = qMin((double)maxwidth / (double)image.width(), maxfactor);
+
+    if (factor > maxfactor) factor = maxfactor;
+    scaleFactor *= factor;
+    if (scaleFactor < 0.25) scaleFactor = 0.25;
+
+    loadImage(current);
+}
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

tools/lammps-gui/slideshow.h

@@ -0,0 +1,65 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   LAMMPS development team: developers@lammps.org
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef SLIDESHOW_H
+#define SLIDESHOW_H
+
+#include <QDialog>
+#include <QImage>
+#include <QString>
+#include <QStringList>
+
+class QDialogButtonBox;
+class QLabel;
+class QTimer;
+
+class SlideShow : public QDialog {
+    Q_OBJECT
+
+public:
+    explicit SlideShow(const QString &fileName, QWidget *parent = nullptr);
+    void add_image(const QString &filename);
+    void clear();
+
+private slots:
+    void first();
+    void last();
+    void next();
+    void prev();
+    void play();
+    void loop();
+    void zoomIn();
+    void zoomOut();
+    void normalSize();
+
+private:
+    void scaleImage(double factor);
+    void loadImage(int idx);
+
+private:
+    QImage image;
+    QTimer *playtimer;
+    QLabel *imageLabel, *imageName;
+    QDialogButtonBox *buttonBox;
+    double scaleFactor = 1.0;
+
+    int current;
+    int maxwidth, maxheight;
+    bool do_loop;
+    QStringList imagefiles;
+};
+#endif
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

unittest/formats/test_atom_styles.cpp

@@ -533,7 +533,7 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_NE(lmp->atom->mass_setflag, nullptr);
     ASSERT_NE(lmp->atom->sametag, nullptr);
     ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
-    ASSERT_EQ(lmp->atom->map_user, 2);
+    ASSERT_EQ(lmp->atom->map_user, Atom::MAP_HASH);
     ASSERT_EQ(lmp->atom->map_tag_max, 4);
     BEGIN_HIDE_OUTPUT();
     command("pair_coeff * *");
@@ -587,7 +587,7 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
     ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
     ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
-    ASSERT_EQ(lmp->atom->map_user, 1);
+    ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
     ASSERT_EQ(lmp->atom->map_tag_max, 4);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
 
@@ -597,6 +597,7 @@ TEST_F(AtomStyleTest, atomic)
     command("delete_atoms group two compress no");
     command("write_restart test_atom_styles.restart");
     command("clear");
+    command("atom_modify map hash");
     command("read_restart test_atom_styles.restart");
     END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
@@ -629,8 +630,8 @@ TEST_F(AtomStyleTest, atomic)
     EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
     ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
     ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
-    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
+    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
-    ASSERT_EQ(lmp->atom->map_user, 1);
+    ASSERT_EQ(lmp->atom->map_user, Atom::MAP_HASH);
     ASSERT_EQ(lmp->atom->map_tag_max, 3);
     BEGIN_HIDE_OUTPUT();
     command("reset_atom_ids");
@@ -4561,8 +4562,8 @@ TEST_F(AtomStyleTest, property_atom)
     expected.atom_style         = "atomic";
     expected.molecular          = Atom::ATOMIC;
     expected.tag_enable         = 1;
-    expected.map_style          = 1;
+    expected.map_style          = Atom::MAP_ARRAY;
-    expected.map_user           = 1;
+    expected.map_user           = Atom::MAP_ARRAY;
     expected.has_type           = true;
     expected.has_image          = true;
     expected.has_mask           = true;
@@ -4663,7 +4664,7 @@ TEST_F(AtomStyleTest, property_atom)
     ASSERT_NE(lmp->atom->sametag, nullptr);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
-    ASSERT_EQ(lmp->atom->map_user, 1);
+    ASSERT_EQ(lmp->atom->map_user, Atom::MAP_ARRAY);
     ASSERT_EQ(lmp->atom->map_tag_max, 4);
 
     auto x = lmp->atom->x;
@@ -4751,6 +4752,7 @@ TEST_F(AtomStyleTest, property_atom)
     expected.has_ianame       = true;
     expected.has_daname       = true;
     expected.nextra_store     = 12;
+    expected.map_user         = Atom::MAP_NONE;
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
     ASSERT_NE(lmp->atom->avec, nullptr);