first minimal stab at LAMMPS GUI

2023-07-24 19:03:40 -04:00
parent a4a206e601
commit b87ced52b4
9 changed files with 888 additions and 1 deletions
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@ -192,6 +192,7 @@ option(BUILD_SHARED_LIBS "Build shared library" OFF)
 option(CMAKE_POSITION_INDEPENDENT_CODE "Create object compatible with shared libraries" ON)
 option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF)
 option(BUILD_LAMMPS_SHELL "Build and install the LAMMPS shell" OFF)
+option(BUILD_LAMMPS_GUI "Build and install the LAMMPS GUI" OFF)

 # Support using clang-tidy for C++ files with selected options
 set(ENABLE_CLANG_TIDY OFF CACHE BOOL "Include clang-tidy processing when compiling")
--- a/cmake/Modules/Tools.cmake
+++ b/cmake/Modules/Tools.cmake
@ -67,4 +67,8 @@ if(BUILD_LAMMPS_SHELL)
  install(FILES ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/)
 endif()

-
+if(BUILD_LAMMPS_GUI)
+  get_filename_component(LAMMPS_GUI_DIR ${LAMMPS_SOURCE_DIR}/../tools/lammps-gui ABSOLUTE)
+  get_filename_component(LAMMPS_GUI_BIN ${CMAKE_BINARY_DIR}/lammps-gui-build ABSOLUTE)
+  add_subdirectory(${LAMMPS_GUI_DIR} ${LAMMPS_GUI_BIN})
+endif()
--- a/tools/lammps-gui/.gitignore
+++ b/tools/lammps-gui/.gitignore
@ -0,0 +1,73 @@
+# This file is used to ignore files which are generated
+# ----------------------------------------------------------------------------
+
+*~
+*.autosave
+*.a
+*.core
+*.moc
+*.o
+*.obj
+*.orig
+*.rej
+*.so
+*.so.*
+*_pch.h.cpp
+*_resource.rc
+*.qm
+.#*
+*.*#
+core
+!core/
+tags
+.DS_Store
+.directory
+*.debug
+Makefile*
+*.prl
+*.app
+moc_*.cpp
+ui_*.h
+qrc_*.cpp
+Thumbs.db
+*.res
+*.rc
+/.qmake.cache
+/.qmake.stash
+
+# qtcreator generated files
+*.pro.user*
+
+# xemacs temporary files
+*.flc
+
+# Vim temporary files
+.*.swp
+
+# Visual Studio generated files
+*.ib_pdb_index
+*.idb
+*.ilk
+*.pdb
+*.sln
+*.suo
+*.vcproj
+*vcproj.*.*.user
+*.ncb
+*.sdf
+*.opensdf
+*.vcxproj
+*vcxproj.*
+
+# MinGW generated files
+*.Debug
+*.Release
+
+# Python byte code
+*.pyc
+
+# Binaries
+# --------
+*.dll
+*.exe
+
--- a/tools/lammps-gui/CMakeLists.txt
+++ b/tools/lammps-gui/CMakeLists.txt
@ -0,0 +1,98 @@
+cmake_minimum_required(VERSION 3.10)
+
+project(lammps-gui VERSION 0.1 LANGUAGES CXX)
+
+set(CMAKE_INCLUDE_CURRENT_DIR ON)
+
+set(CMAKE_AUTOUIC ON)
+set(CMAKE_AUTOMOC ON)
+set(CMAKE_AUTORCC ON)
+
+set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+
+# when this file is included as subdirectory in the LAMMPS build, many settings are directly imported
+if(LAMMPS_DIR)
+  set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR})
+  set(LAMMPS_LIBRARY lammps)
+else()
+  # NOTE: the next line should be commented out when used outside of the LAMMPS package
+  get_filename_component(LAMMPS_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../src ABSOLUTE)
+  set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR} CACHE PATH "Location of LAMMPS headers")
+  if(NOT LAMMPS_HEADER_DIR)
+    message(FATAL_ERROR "Must set LAMMPS_HEADER_DIR")
+  endif()
+  # find LAMMPS library
+  find_library(LAMMPS_LIBRARY
+    NAMES lammps lammps_serial
+    HINTS ${LAMMPS_HEADER_DIR}/../build ${LAMMPS_HEADER_DIR}/../build-clang ${LAMMPS_HEADER_DIR}/../build-test ${LAMMPS_HEADER_DIR}
+    REQUIRED
+  )
+  # by default, install into $HOME/.local (not /usr/local),
+  # so that no root access (and sudo) is needed
+  if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+    set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
+  endif()
+  # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
+  # and prints lots of pointless warnings about "unsafe" functions
+  if(MSVC)
+    if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+      add_compile_options(/Zc:__cplusplus)
+      add_compile_options(/wd4244)
+      add_compile_options(/wd4267)
+      if(LAMMPS_EXCEPTIONS)
+        add_compile_options(/EHsc)
+      endif()
+    endif()
+    add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
+  endif()
+endif()
+
+find_package(QT NAMES Qt5 REQUIRED COMPONENTS Widgets)
+find_package(Qt${QT_VERSION_MAJOR} REQUIRED COMPONENTS Widgets)
+
+set(PROJECT_SOURCES
+        main.cpp
+        lammpsgui.cpp
+        lammpsgui.h
+        lammpsgui.ui
+)
+
+if(${QT_VERSION_MAJOR} GREATER_EQUAL 6)
+    qt_add_executable(lammps-gui
+        MANUAL_FINALIZATION
+        ${PROJECT_SOURCES}
+    )
+# Define target properties for Android with Qt 6 as:
+#    set_property(TARGET lammps-gui APPEND PROPERTY QT_ANDROID_PACKAGE_SOURCE_DIR
+#                 ${CMAKE_CURRENT_SOURCE_DIR}/android)
+# For more information, see https://doc.qt.io/qt-6/qt-add-executable.html#target-creation
+else()
+    if(ANDROID)
+        add_library(lammps-gui SHARED
+            ${PROJECT_SOURCES}
+        )
+# Define properties for Android with Qt 5 after find_package() calls as:
+#    set(ANDROID_PACKAGE_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/android")
+    else()
+        add_executable(lammps-gui
+            ${PROJECT_SOURCES}
+        )
+    endif()
+endif()
+
+target_include_directories(lammps-gui PRIVATE ${LAMMPS_HEADER_DIR})
+target_link_libraries(lammps-gui PRIVATE Qt${QT_VERSION_MAJOR}::Widgets)
+target_link_libraries(lammps-gui PRIVATE ${LAMMPS_LIBRARY})
+
+set_target_properties(lammps-gui PROPERTIES
+    MACOSX_BUNDLE_GUI_IDENTIFIER my.example.com
+    MACOSX_BUNDLE_BUNDLE_VERSION ${PROJECT_VERSION}
+    MACOSX_BUNDLE_SHORT_VERSION_STRING ${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR}
+    MACOSX_BUNDLE TRUE
+    WIN32_EXECUTABLE TRUE
+)
+
+if(QT_VERSION_MAJOR EQUAL 6)
+    qt_finalize_executable(lammps-gui)
+endif()
--- a/tools/lammps-gui/CMakeLists.txt.user
+++ b/tools/lammps-gui/CMakeLists.txt.user
@ -0,0 +1,322 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE QtCreatorProject>
+<!-- Written by QtCreator 7.0.2, 2023-07-24T17:46:27. -->
+<qtcreator>
+ <data>
+  <variable>EnvironmentId</variable>
+  <value type="QByteArray">{ed0d4570-2589-4771-8b12-00999b3e43be}</value>
+ </data>
+ <data>
+  <variable>ProjectExplorer.Project.ActiveTarget</variable>
+  <value type="int">0</value>
+ </data>
+ <data>
+  <variable>ProjectExplorer.Project.EditorSettings</variable>
+  <valuemap type="QVariantMap">
+   <value type="bool" key="EditorConfiguration.AutoIndent">true</value>
+   <value type="bool" key="EditorConfiguration.AutoSpacesForTabs">false</value>
+   <value type="bool" key="EditorConfiguration.CamelCaseNavigation">true</value>
+   <valuemap type="QVariantMap" key="EditorConfiguration.CodeStyle.0">
+    <value type="QString" key="language">Cpp</value>
+    <valuemap type="QVariantMap" key="value">
+     <value type="QByteArray" key="CurrentPreferences">CppGlobal</value>
+    </valuemap>
+   </valuemap>
+   <valuemap type="QVariantMap" key="EditorConfiguration.CodeStyle.1">
+    <value type="QString" key="language">QmlJS</value>
+    <valuemap type="QVariantMap" key="value">
+     <value type="QByteArray" key="CurrentPreferences">QmlJSGlobal</value>
+    </valuemap>
+   </valuemap>
+   <value type="int" key="EditorConfiguration.CodeStyle.Count">2</value>
+   <value type="QByteArray" key="EditorConfiguration.Codec">UTF-8</value>
+   <value type="bool" key="EditorConfiguration.ConstrainTooltips">false</value>
+   <value type="int" key="EditorConfiguration.IndentSize">4</value>
+   <value type="bool" key="EditorConfiguration.KeyboardTooltips">false</value>
+   <value type="int" key="EditorConfiguration.MarginColumn">80</value>
+   <value type="bool" key="EditorConfiguration.MouseHiding">true</value>
+   <value type="bool" key="EditorConfiguration.MouseNavigation">true</value>
+   <value type="int" key="EditorConfiguration.PaddingMode">1</value>
+   <value type="bool" key="EditorConfiguration.PreferSingleLineComments">false</value>
+   <value type="bool" key="EditorConfiguration.ScrollWheelZooming">true</value>
+   <value type="bool" key="EditorConfiguration.ShowMargin">false</value>
+   <value type="int" key="EditorConfiguration.SmartBackspaceBehavior">0</value>
+   <value type="bool" key="EditorConfiguration.SmartSelectionChanging">true</value>
+   <value type="bool" key="EditorConfiguration.SpacesForTabs">true</value>
+   <value type="int" key="EditorConfiguration.TabKeyBehavior">0</value>
+   <value type="int" key="EditorConfiguration.TabSize">8</value>
+   <value type="bool" key="EditorConfiguration.UseGlobal">true</value>
+   <value type="bool" key="EditorConfiguration.UseIndenter">false</value>
+   <value type="int" key="EditorConfiguration.Utf8BomBehavior">1</value>
+   <value type="bool" key="EditorConfiguration.addFinalNewLine">true</value>
+   <value type="bool" key="EditorConfiguration.cleanIndentation">true</value>
+   <value type="bool" key="EditorConfiguration.cleanWhitespace">true</value>
+   <value type="QString" key="EditorConfiguration.ignoreFileTypes">*.md, *.MD, Makefile</value>
+   <value type="bool" key="EditorConfiguration.inEntireDocument">false</value>
+   <value type="bool" key="EditorConfiguration.skipTrailingWhitespace">true</value>
+  </valuemap>
+ </data>
+ <data>
+  <variable>ProjectExplorer.Project.PluginSettings</variable>
+  <valuemap type="QVariantMap">
+   <valuemap type="QVariantMap" key="AutoTest.ActiveFrameworks">
+    <value type="bool" key="AutoTest.Framework.Boost">true</value>
+    <value type="bool" key="AutoTest.Framework.CTest">false</value>
+    <value type="bool" key="AutoTest.Framework.Catch">true</value>
+    <value type="bool" key="AutoTest.Framework.GTest">true</value>
+    <value type="bool" key="AutoTest.Framework.QtQuickTest">true</value>
+    <value type="bool" key="AutoTest.Framework.QtTest">true</value>
+   </valuemap>
+   <valuemap type="QVariantMap" key="AutoTest.CheckStates"/>
+   <value type="int" key="AutoTest.RunAfterBuild">0</value>
+   <value type="bool" key="AutoTest.UseGlobal">true</value>
+   <valuelist type="QVariantList" key="ClangCodeModel.CustomCommandLineKey"/>
+   <value type="bool" key="ClangCodeModel.UseGlobalConfig">true</value>
+   <value type="QString" key="ClangCodeModel.WarningConfigId">Builtin.BuildSystem</value>
+   <valuemap type="QVariantMap" key="ClangTools">
+    <value type="bool" key="ClangTools.AnalyzeOpenFiles">true</value>
+    <value type="bool" key="ClangTools.BuildBeforeAnalysis">true</value>
+    <value type="QString" key="ClangTools.DiagnosticConfig">Builtin.DefaultTidyAndClazy</value>
+    <value type="int" key="ClangTools.ParallelJobs">2</value>
+    <valuelist type="QVariantList" key="ClangTools.SelectedDirs"/>
+    <valuelist type="QVariantList" key="ClangTools.SelectedFiles"/>
+    <valuelist type="QVariantList" key="ClangTools.SuppressedDiagnostics"/>
+    <value type="bool" key="ClangTools.UseGlobalSettings">true</value>
+   </valuemap>
+  </valuemap>
+ </data>
+ <data>
+  <variable>ProjectExplorer.Project.Target.0</variable>
+  <valuemap type="QVariantMap">
+   <value type="QString" key="DeviceType">Desktop</value>
+   <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Desktop</value>
+   <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Desktop</value>
+   <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">{287695d9-d112-4f65-92b5-675d1d6bc655}</value>
+   <value type="int" key="ProjectExplorer.Target.ActiveBuildConfiguration">0</value>
+   <value type="int" key="ProjectExplorer.Target.ActiveDeployConfiguration">0</value>
+   <value type="int" key="ProjectExplorer.Target.ActiveRunConfiguration">0</value>
+   <valuemap type="QVariantMap" key="ProjectExplorer.Target.BuildConfiguration.0">
+    <value type="QString" key="CMake.Build.Type">Debug</value>
+    <value type="QString" key="CMake.Initial.Parameters">-DCMAKE_GENERATOR:STRING=Ninja
+-DCMAKE_BUILD_TYPE:STRING=Debug
+-DCMAKE_PROJECT_INCLUDE_BEFORE:FILEPATH=%{IDE:ResourcePath}/package-manager/auto-setup.cmake
+-DQT_QMAKE_EXECUTABLE:FILEPATH=%{Qt:qmakeExecutable}
+-DCMAKE_PREFIX_PATH:PATH=%{Qt:QT_INSTALL_PREFIX}
+-DCMAKE_C_COMPILER:FILEPATH=%{Compiler:Executable:C}
+-DCMAKE_CXX_COMPILER:FILEPATH=%{Compiler:Executable:Cxx}</value>
+    <value type="QString" key="ProjectExplorer.BuildConfiguration.BuildDirectory">/home/akohlmey/compile/lammps/tools/build-lammps-gui-Desktop-Debug</value>
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.0">
+     <valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
+      <valuelist type="QVariantList" key="CMakeProjectManager.MakeStep.BuildTargets">
+       <value type="QString">all</value>
+      </valuelist>
+      <value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Build</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.MakeStep</value>
+     </valuemap>
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Build</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Build</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Build</value>
+    </valuemap>
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.1">
+     <valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
+      <valuelist type="QVariantList" key="CMakeProjectManager.MakeStep.BuildTargets">
+       <value type="QString">clean</value>
+      </valuelist>
+      <value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Build</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.MakeStep</value>
+     </valuemap>
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Clean</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Clean</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Clean</value>
+    </valuemap>
+    <value type="int" key="ProjectExplorer.BuildConfiguration.BuildStepListCount">2</value>
+    <value type="bool" key="ProjectExplorer.BuildConfiguration.ClearSystemEnvironment">false</value>
+    <valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.CustomParsers"/>
+    <value type="bool" key="ProjectExplorer.BuildConfiguration.ParseStandardOutput">false</value>
+    <valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.UserEnvironmentChanges"/>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Debug</value>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.CMakeBuildConfiguration</value>
+   </valuemap>
+   <valuemap type="QVariantMap" key="ProjectExplorer.Target.BuildConfiguration.1">
+    <value type="QString" key="CMake.Build.Type">Release</value>
+    <value type="QString" key="CMake.Initial.Parameters">-DCMAKE_GENERATOR:STRING=Ninja
+-DCMAKE_BUILD_TYPE:STRING=Release
+-DCMAKE_PROJECT_INCLUDE_BEFORE:FILEPATH=%{IDE:ResourcePath}/package-manager/auto-setup.cmake
+-DQT_QMAKE_EXECUTABLE:FILEPATH=%{Qt:qmakeExecutable}
+-DCMAKE_PREFIX_PATH:PATH=%{Qt:QT_INSTALL_PREFIX}
+-DCMAKE_C_COMPILER:FILEPATH=%{Compiler:Executable:C}
+-DCMAKE_CXX_COMPILER:FILEPATH=%{Compiler:Executable:Cxx}</value>
+    <value type="QString" key="ProjectExplorer.BuildConfiguration.BuildDirectory">/home/akohlmey/compile/lammps/tools/build-lammps-gui-Desktop-Release</value>
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.0">
+     <valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
+      <valuelist type="QVariantList" key="CMakeProjectManager.MakeStep.BuildTargets">
+       <value type="QString">all</value>
+      </valuelist>
+      <value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.MakeStep</value>
+     </valuemap>
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Build</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Build</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Build</value>
+    </valuemap>
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.1">
+     <valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
+      <valuelist type="QVariantList" key="CMakeProjectManager.MakeStep.BuildTargets">
+       <value type="QString">clean</value>
+      </valuelist>
+      <value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.MakeStep</value>
+     </valuemap>
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Clean</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Clean</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Clean</value>
+    </valuemap>
+    <value type="int" key="ProjectExplorer.BuildConfiguration.BuildStepListCount">2</value>
+    <value type="bool" key="ProjectExplorer.BuildConfiguration.ClearSystemEnvironment">false</value>
+    <valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.CustomParsers"/>
+    <value type="bool" key="ProjectExplorer.BuildConfiguration.ParseStandardOutput">false</value>
+    <valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.UserEnvironmentChanges"/>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Release</value>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.CMakeBuildConfiguration</value>
+   </valuemap>
+   <valuemap type="QVariantMap" key="ProjectExplorer.Target.BuildConfiguration.2">
+    <value type="QString" key="CMake.Build.Type">RelWithDebInfo</value>
+    <value type="QString" key="CMake.Initial.Parameters">-DCMAKE_GENERATOR:STRING=Ninja
+-DCMAKE_BUILD_TYPE:STRING=RelWithDebInfo
+-DCMAKE_PROJECT_INCLUDE_BEFORE:FILEPATH=%{IDE:ResourcePath}/package-manager/auto-setup.cmake
+-DQT_QMAKE_EXECUTABLE:FILEPATH=%{Qt:qmakeExecutable}
+-DCMAKE_PREFIX_PATH:PATH=%{Qt:QT_INSTALL_PREFIX}
+-DCMAKE_C_COMPILER:FILEPATH=%{Compiler:Executable:C}
+-DCMAKE_CXX_COMPILER:FILEPATH=%{Compiler:Executable:Cxx}</value>
+    <value type="QString" key="ProjectExplorer.BuildConfiguration.BuildDirectory">/home/akohlmey/compile/lammps/tools/build-lammps-gui-Desktop-RelWithDebInfo</value>
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.0">
+     <valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
+      <valuelist type="QVariantList" key="CMakeProjectManager.MakeStep.BuildTargets">
+       <value type="QString">all</value>
+      </valuelist>
+      <value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.MakeStep</value>
+     </valuemap>
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Build</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Build</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Build</value>
+    </valuemap>
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.1">
+     <valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
+      <valuelist type="QVariantList" key="CMakeProjectManager.MakeStep.BuildTargets">
+       <value type="QString">clean</value>
+      </valuelist>
+      <value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.MakeStep</value>
+     </valuemap>
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Clean</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Clean</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Clean</value>
+    </valuemap>
+    <value type="int" key="ProjectExplorer.BuildConfiguration.BuildStepListCount">2</value>
+    <value type="bool" key="ProjectExplorer.BuildConfiguration.ClearSystemEnvironment">false</value>
+    <valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.CustomParsers"/>
+    <value type="bool" key="ProjectExplorer.BuildConfiguration.ParseStandardOutput">false</value>
+    <valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.UserEnvironmentChanges"/>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Release with Debug Information</value>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.CMakeBuildConfiguration</value>
+   </valuemap>
+   <valuemap type="QVariantMap" key="ProjectExplorer.Target.BuildConfiguration.3">
+    <value type="QString" key="CMake.Build.Type">MinSizeRel</value>
+    <value type="QString" key="CMake.Initial.Parameters">-DCMAKE_GENERATOR:STRING=Ninja
+-DCMAKE_BUILD_TYPE:STRING=MinSizeRel
+-DCMAKE_PROJECT_INCLUDE_BEFORE:FILEPATH=%{IDE:ResourcePath}/package-manager/auto-setup.cmake
+-DQT_QMAKE_EXECUTABLE:FILEPATH=%{Qt:qmakeExecutable}
+-DCMAKE_PREFIX_PATH:PATH=%{Qt:QT_INSTALL_PREFIX}
+-DCMAKE_C_COMPILER:FILEPATH=%{Compiler:Executable:C}
+-DCMAKE_CXX_COMPILER:FILEPATH=%{Compiler:Executable:Cxx}</value>
+    <value type="QString" key="ProjectExplorer.BuildConfiguration.BuildDirectory">/home/akohlmey/compile/lammps/tools/build-lammps-gui-Desktop-MinSizeRel</value>
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.0">
+     <valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
+      <valuelist type="QVariantList" key="CMakeProjectManager.MakeStep.BuildTargets">
+       <value type="QString">all</value>
+      </valuelist>
+      <value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.MakeStep</value>
+     </valuemap>
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Build</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Build</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Build</value>
+    </valuemap>
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.1">
+     <valuemap type="QVariantMap" key="ProjectExplorer.BuildStepList.Step.0">
+      <valuelist type="QVariantList" key="CMakeProjectManager.MakeStep.BuildTargets">
+       <value type="QString">clean</value>
+      </valuelist>
+      <value type="bool" key="ProjectExplorer.BuildStep.Enabled">true</value>
+      <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.MakeStep</value>
+     </valuemap>
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">1</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Clean</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Clean</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Clean</value>
+    </valuemap>
+    <value type="int" key="ProjectExplorer.BuildConfiguration.BuildStepListCount">2</value>
+    <value type="bool" key="ProjectExplorer.BuildConfiguration.ClearSystemEnvironment">false</value>
+    <valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.CustomParsers"/>
+    <value type="bool" key="ProjectExplorer.BuildConfiguration.ParseStandardOutput">false</value>
+    <valuelist type="QVariantList" key="ProjectExplorer.BuildConfiguration.UserEnvironmentChanges"/>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Minimum Size Release</value>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.CMakeBuildConfiguration</value>
+   </valuemap>
+   <value type="int" key="ProjectExplorer.Target.BuildConfigurationCount">4</value>
+   <valuemap type="QVariantMap" key="ProjectExplorer.Target.DeployConfiguration.0">
+    <valuemap type="QVariantMap" key="ProjectExplorer.BuildConfiguration.BuildStepList.0">
+     <value type="int" key="ProjectExplorer.BuildStepList.StepsCount">0</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">Deploy</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">Deploy</value>
+     <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.BuildSteps.Deploy</value>
+    </valuemap>
+    <value type="int" key="ProjectExplorer.BuildConfiguration.BuildStepListCount">1</value>
+    <valuemap type="QVariantMap" key="ProjectExplorer.DeployConfiguration.CustomData"/>
+    <value type="bool" key="ProjectExplorer.DeployConfiguration.CustomDataEnabled">false</value>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">ProjectExplorer.DefaultDeployConfiguration</value>
+   </valuemap>
+   <value type="int" key="ProjectExplorer.Target.DeployConfigurationCount">1</value>
+   <valuemap type="QVariantMap" key="ProjectExplorer.Target.RunConfiguration.0">
+    <value type="bool" key="Analyzer.Perf.Settings.UseGlobalSettings">true</value>
+    <value type="bool" key="Analyzer.QmlProfiler.Settings.UseGlobalSettings">true</value>
+    <value type="bool" key="Analyzer.Valgrind.Settings.UseGlobalSettings">true</value>
+    <valuelist type="QVariantList" key="CustomOutputParsers"/>
+    <value type="int" key="PE.EnvironmentAspect.Base">2</value>
+    <valuelist type="QVariantList" key="PE.EnvironmentAspect.Changes"/>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName">lammps-gui</value>
+    <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">CMakeProjectManager.CMakeRunConfiguration.lammps-gui</value>
+    <value type="QString" key="ProjectExplorer.RunConfiguration.BuildKey">lammps-gui</value>
+    <value type="bool" key="RunConfiguration.UseCppDebugger">false</value>
+    <value type="bool" key="RunConfiguration.UseCppDebuggerAuto">true</value>
+    <value type="bool" key="RunConfiguration.UseLibrarySearchPath">true</value>
+    <value type="bool" key="RunConfiguration.UseQmlDebugger">false</value>
+    <value type="bool" key="RunConfiguration.UseQmlDebuggerAuto">true</value>
+    <value type="QString" key="RunConfiguration.WorkingDirectory.default">/home/akohlmey/compile/lammps/tools/build-lammps-gui-Desktop-Debug</value>
+   </valuemap>
+   <value type="int" key="ProjectExplorer.Target.RunConfigurationCount">1</value>
+  </valuemap>
+ </data>
+ <data>
+  <variable>ProjectExplorer.Project.TargetCount</variable>
+  <value type="int">1</value>
+ </data>
+ <data>
+  <variable>ProjectExplorer.Project.Updater.FileVersion</variable>
+  <value type="int">22</value>
+ </data>
+ <data>
+  <variable>Version</variable>
+  <value type="int">22</value>
+ </data>
+</qtcreator>
--- a/tools/lammps-gui/lammpsgui.cpp
+++ b/tools/lammps-gui/lammpsgui.cpp
@ -0,0 +1,183 @@
+#include "lammpsgui.h"
+#include "./ui_lammpsgui.h"
+#include "library.h"
+
+#include <string>
+#include <QFile>
+#include <QFileDialog>
+#include <QFont>
+#include <QTextStream>
+#include <QMessageBox>
+
+LammpsGui::LammpsGui(QWidget *parent)
+  : QMainWindow(parent), ui(new Ui::LammpsGui), lammps_handle(nullptr)
+{
+    ui->setupUi(this);
+    this->setCentralWidget(ui->textEdit);
+    current_file.clear();
+    current_line = 0;
+    text_font.setFamily("monospace");
+    text_font.setFixedPitch(true);
+    text_font.setStyleHint(QFont::TypeWriter);
+    ui->textEdit->setCurrentFont(text_font);
+
+    connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
+    connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
+    connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save);
+    connect(ui->actionSave_As, &QAction::triggered, this, &LammpsGui::save_as);
+    connect(ui->actionQuit, &QAction::triggered, this, &LammpsGui::quit);
+    connect(ui->actionCopy, &QAction::triggered, this, &LammpsGui::copy);
+    connect(ui->actionCut, &QAction::triggered, this, &LammpsGui::cut);
+    connect(ui->actionPaste, &QAction::triggered, this, &LammpsGui::paste);
+    connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
+    connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
+    connect(ui->actionClear, &QAction::triggered, this, &LammpsGui::clear);
+    connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
+    connect(ui->actionExecute_Line, &QAction::triggered, this, &LammpsGui::run_line);
+//    connect(ui->actionAbout, &QAction::triggered, this, &LammpsGui::about);
+
+#if !QT_CONFIG(clipboard)
+    ui->actionCut->setEnabled(false);
+    ui->actionCopy->setEnabled(false);
+    ui->actionPaste->setEnabled(false);
+#endif
+}
+
+LammpsGui::~LammpsGui()
+{
+    delete ui;
+}
+
+void LammpsGui::new_document()
+{
+  current_file.clear();
+  current_line = 0;
+  ui->textEdit->setText(QString());
+  if (lammps_handle) lammps_close(lammps_handle);
+  lammps_handle = nullptr;
+}
+
+void LammpsGui::open()
+{
+    QString fileName = QFileDialog::getOpenFileName(this, "Open the file");
+    QFile file(fileName);
+    current_file = fileName;
+    current_line = 0;
+    if (!file.open(QIODevice::ReadOnly | QFile::Text)) {
+        QMessageBox::warning(this, "Warning", "Cannot open file: " + file.errorString());
+        return;
+    }
+    setWindowTitle(fileName);
+    QTextStream in(&file);
+    QString text = in.readAll();
+    ui->textEdit->setText(text);
+    file.close();
+}
+
+void LammpsGui::save()
+{
+    QString fileName;
+    // If we don't have a filename from before, get one.
+    if (current_file.isEmpty()) {
+        fileName = QFileDialog::getSaveFileName(this, "Save");
+        current_file = fileName;
+    } else {
+        fileName = current_file;
+    }
+    QFile file(fileName);
+    if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
+        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        return;
+    }
+    setWindowTitle(fileName);
+    QTextStream out(&file);
+    QString text = ui->textEdit->toPlainText();
+    out << text;
+    file.close();
+}
+
+void LammpsGui::save_as()
+{
+    QString fileName = QFileDialog::getSaveFileName(this, "Save as");
+    QFile file(fileName);
+
+    if (!file.open(QFile::WriteOnly | QFile::Text)) {
+        QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
+        return;
+    }
+    current_file = fileName;
+    setWindowTitle(fileName);
+    QTextStream out(&file);
+    QString text = ui->textEdit->toPlainText();
+    out << text;
+    file.close();
+}
+
+void LammpsGui::quit()
+{
+  if (lammps_handle) {
+    lammps_close(lammps_handle);
+    lammps_mpi_finalize();
+    lammps_kokkos_finalize();
+    lammps_python_finalize();
+  } 
+  QCoreApplication::quit();
+}
+
+void LammpsGui::copy()
+{
+#if QT_CONFIG(clipboard)
+    ui->textEdit->copy();
+#endif
+}
+
+void LammpsGui::cut()
+{
+#if QT_CONFIG(clipboard)
+    ui->textEdit->cut();
+#endif
+}
+
+void LammpsGui::paste()
+{
+#if QT_CONFIG(clipboard)
+    ui->textEdit->paste();
+#endif
+}
+
+void LammpsGui::undo()
+{
+     ui->textEdit->undo();
+}
+
+void LammpsGui::redo()
+{
+    ui->textEdit->redo();
+}
+
+void LammpsGui::run_buffer()
+{
+  clear();
+  if (!lammps_handle) lammps_handle = lammps_open_no_mpi(0, nullptr, nullptr);
+  if (!lammps_handle) return;
+  std::string buffer = ui->textEdit->toPlainText().toStdString();
+  lammps_commands_string(lammps_handle, buffer.c_str());
+}
+
+void LammpsGui::run_line()
+{
+  // dummy
+}
+
+void LammpsGui::clear()
+{
+  if (lammps_handle) {
+    lammps_command(lammps_handle, "clear");
+    current_line = 0;
+  }
+}
+
+void LammpsGui::about()
+{
+  // dummy
+}
--- a/tools/lammps-gui/lammpsgui.h
+++ b/tools/lammps-gui/lammpsgui.h
@ -0,0 +1,43 @@
+#ifndef LAMMPSGUI_H
+#define LAMMPSGUI_H
+
+#include <QMainWindow>
+#include <QFont>
+#include <QString>
+
+QT_BEGIN_NAMESPACE
+namespace Ui { class LammpsGui; }
+QT_END_NAMESPACE
+
+class LammpsGui : public QMainWindow
+{
+    Q_OBJECT
+
+public:
+    LammpsGui(QWidget *parent = nullptr);
+    ~LammpsGui();
+
+private slots:
+    void new_document();
+    void open();
+    void save();
+    void save_as();
+    void quit();
+    void copy();
+    void cut();
+    void paste();
+    void undo();
+    void redo();
+    void clear();
+    void run_buffer();
+    void run_line();
+    void about();
+
+private:
+    Ui::LammpsGui *ui;
+    QString current_file;
+    QFont text_font;
+    int current_line;
+    void *lammps_handle;
+};
+#endif // LAMMPSGUI_H
--- a/tools/lammps-gui/lammpsgui.ui
+++ b/tools/lammps-gui/lammpsgui.ui
@ -0,0 +1,152 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>LammpsGui</class>
+ <widget class="QMainWindow" name="LammpsGui">
+  <property name="geometry">
+   <rect>
+    <x>0</x>
+    <y>0</y>
+    <width>800</width>
+    <height>600</height>
+   </rect>
+  </property>
+  <property name="windowTitle">
+   <string>LammpsGui</string>
+  </property>
+  <widget class="QWidget" name="centralwidget">
+   <widget class="QWidget" name="verticalLayoutWidget">
+    <property name="geometry">
+     <rect>
+      <x>0</x>
+      <y>40</y>
+      <width>741</width>
+      <height>381</height>
+     </rect>
+    </property>
+    <layout class="QVBoxLayout" name="verticalLayout">
+     <item>
+      <widget class="QTextEdit" name="textEdit"/>
+     </item>
+    </layout>
+   </widget>
+  </widget>
+  <widget class="QMenuBar" name="menubar">
+   <property name="geometry">
+    <rect>
+     <x>0</x>
+     <y>0</y>
+     <width>800</width>
+     <height>23</height>
+    </rect>
+   </property>
+   <widget class="QMenu" name="menuFile">
+    <property name="title">
+     <string>File</string>
+    </property>
+    <addaction name="actionNew"/>
+    <addaction name="actionOpen"/>
+    <addaction name="separator"/>
+    <addaction name="actionSave"/>
+    <addaction name="actionSave_As"/>
+    <addaction name="separator"/>
+    <addaction name="actionQuit"/>
+   </widget>
+   <widget class="QMenu" name="menuEdit">
+    <property name="title">
+     <string>Edit</string>
+    </property>
+    <addaction name="actionUndo"/>
+    <addaction name="actionRedo"/>
+    <addaction name="separator"/>
+    <addaction name="actionCopy"/>
+    <addaction name="actionCut"/>
+    <addaction name="actionPaste"/>
+   </widget>
+   <widget class="QMenu" name="menuRun">
+    <property name="title">
+     <string>Run</string>
+    </property>
+    <addaction name="actionClear"/>
+    <addaction name="actionRun_Buffer"/>
+    <addaction name="actionExecute_Line"/>
+   </widget>
+   <widget class="QMenu" name="menuAbout">
+    <property name="title">
+     <string>About</string>
+    </property>
+   </widget>
+   <addaction name="menuFile"/>
+   <addaction name="menuEdit"/>
+   <addaction name="menuRun"/>
+   <addaction name="menuAbout"/>
+  </widget>
+  <widget class="QStatusBar" name="statusbar"/>
+  <action name="actionNew">
+   <property name="text">
+    <string>New</string>
+   </property>
+  </action>
+  <action name="actionOpen">
+   <property name="text">
+    <string>Open</string>
+   </property>
+  </action>
+  <action name="actionSave">
+   <property name="text">
+    <string>Save</string>
+   </property>
+  </action>
+  <action name="actionSave_As">
+   <property name="text">
+    <string>Save As</string>
+   </property>
+  </action>
+  <action name="actionQuit">
+   <property name="text">
+    <string>Quit</string>
+   </property>
+  </action>
+  <action name="actionCut">
+   <property name="text">
+    <string>Cut</string>
+   </property>
+  </action>
+  <action name="actionCopy">
+   <property name="text">
+    <string>Copy</string>
+   </property>
+  </action>
+  <action name="actionPaste">
+   <property name="text">
+    <string>Paste</string>
+   </property>
+  </action>
+  <action name="actionUndo">
+   <property name="text">
+    <string>Undo</string>
+   </property>
+  </action>
+  <action name="actionRedo">
+   <property name="text">
+    <string>Redo</string>
+   </property>
+  </action>
+  <action name="actionClear">
+   <property name="text">
+    <string>Clear</string>
+   </property>
+  </action>
+  <action name="actionRun_Buffer">
+   <property name="text">
+    <string>Execute Buffer</string>
+   </property>
+  </action>
+  <action name="actionExecute_Line">
+   <property name="text">
+    <string>Execute Line</string>
+   </property>
+  </action>
+ </widget>
+ <resources/>
+ <connections/>
+</ui>
--- a/tools/lammps-gui/main.cpp
+++ b/tools/lammps-gui/main.cpp
@ -0,0 +1,11 @@
+#include "lammpsgui.h"
+
+#include <QApplication>
+
+int main(int argc, char *argv[])
+{
+    QApplication a(argc, argv);
+    LammpsGui w;
+    w.show();
+    return a.exec();
+}