Merge pull request #2445 from akohlmey/lammps-shell-desktop

Add desktop integration for LAMMPS shell

cmake/Modules/Tools.cmake

@@ -34,13 +34,24 @@ if(BUILD_LAMMPS_SHELL)
   if(NOT LAMMPS_EXCEPTIONS)
     message(WARNING "The LAMMPS shell needs LAMMPS_EXCEPTIONS enabled for full functionality")
   endif()
-  add_executable(lammps-shell ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.cpp)
+
+  # include resource compiler to embed icons into the executable on Windows
+  if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
+    enable_language(RC)
+    set(ICON_RC_FILE ${LAMMPS_TOOLS_DIR}/lammps-shell/lmpicons.rc)
+  endif()
+
+  add_executable(lammps-shell ${LAMMPS_TOOLS_DIR}/lammps-shell/lammps-shell.cpp ${ICON_RC_FILE})
+  target_include_directories(lammps-shell PRIVATE ${LAMMPS_TOOLS_DIR}/lammps-shell)
+
   # workaround for broken readline pkg-config file on FreeBSD
   if(CMAKE_SYSTEM_NAME STREQUAL FreeBSD)
     target_include_directories(lammps-shell PRIVATE /usr/local/include)
   endif()
   target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::READLINE)
   install(TARGETS lammps-shell EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR})
+  install(DIRECTORY icons DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/)
+  install(FILES lammps-shell.desktop DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/applications/)
 endif()
 
 

src/utils.cpp

@@ -772,6 +772,22 @@ std::string utils::path_basename(const std::string &path) {
   return path.substr(start);
 }
 
+/* ----------------------------------------------------------------------
+   Return only the leading part of a path, return just the directory
+------------------------------------------------------------------------- */
+
+std::string utils::path_dirname(const std::string &path) {
+#if defined(_WIN32)
+  size_t start = path.find_last_of("/\\");
+#else
+  size_t start = path.find_last_of("/");
+#endif
+
+  if (start == std::string::npos) return ".";
+
+  return path.substr(0,start);
+}
+
 /* ----------------------------------------------------------------------
    join two paths
 ------------------------------------------------------------------------- */

src/utils.h

@@ -291,6 +291,13 @@ namespace LAMMPS_NS {
 
     std::string path_basename(const std::string &path);
 
+    /** Return the directory part of a path. Return "." if empty
+     *
+     * \param path file path
+     * \return directory name */
+
+    std::string path_dirname(const std::string &path);
+
     /** Join two pathname segments
      *
      * This uses the forward slash '/' character unless LAMMPS is compiled

tools/lammps-shell/README

@@ -162,14 +162,14 @@ is.
 File extension association
 """"""""""""""""""""""""""
 
-Since the LAMMPS shell (unlike the regular LAMMPS executable) does not
-exit when an input file is passed on the command line with the "-in" or
-"-i" flag (the behavior is like for "python -i <filename>"), it makes
-the LAMMPS shell suitable for associating it with input files based on
-their filename extension (e.g. ".lmp").  Since "lammps-shell" is a
-console application, you have to run it inside a terminal program with a
-command line like this:
-
-   xterm -title "LAMMPS Shell" -e /path/to/lammps-shell -i in.file.lmp
+The LAMMPS shell (unlike the regular LAMMPS executable) does not
+exit when an input file is passed on the command line, which can be
+either with the "-in" or "-i" flag (the behavior is like for
+"python -i <filename>") or as the first argument without a flag.
+Thus the LAMMPS shell is suitable for associating it with input files
+based on their filename extension (e.g. ".lmp").  Since "lammps-shell"
+is a console application, you have to run it inside a terminal program.
 
+A "lammps-shell.desktop" and suitable icon files are provided, so that
+it can be integrated into compatible desktop environments.
 

tools/lammps-shell/lammps-shell.cpp

@@ -563,7 +563,7 @@ static int help_cmd()
                  "in the current working directory and - if present - this file will be\n"
                  "read at the beginning of the next session of the LAMMPS shell.\n\n"
                  "Additional information is at https://packages.lammps.org/lammps-shell.html\n\n";
-        return 0;
+    return 0;
 }
 
 static int shell_end()
@@ -681,7 +681,7 @@ int main(int argc, char **argv)
     // switch to the user's documents directory. Avoid buffer overflow
     // and skip this step if the path is too long for our buffer.
     if (getcwd(buf, buflen)) {
-      if ((strstr(buf, "System32") || strstr(buf, "system32"))) {
+        if ((strstr(buf, "System32") || strstr(buf, "system32"))) {
             char *drive = getenv("HOMEDRIVE");
             char *path  = getenv("HOMEPATH");
             buf[0]      = '\0';
@@ -719,11 +719,14 @@ int main(int argc, char **argv)
     // handle the special case where the first argument is not a flag but a file
     // this happens for example when using file type associations on Windows.
     // in this case we save the pointer and remove it from argv.
-    char *input_file = nullptr;
+    // we also get the directory name and switch to that folder
+    std::string input_file;
     if ((argc > 1) && (argv[1][0] != '-')) {
         --argc;
-        input_file = argv[1];
-        for (int i = 1; i < argc; ++i) argv[i] = argv[i+1];
+        input_file = utils::path_basename(argv[1]);
+        chdir(utils::path_dirname(input_file).c_str());
+        for (int i = 1; i < argc; ++i)
+            argv[i] = argv[i + 1];
     }
 
     lmp = lammps_open_no_mpi(argc, argv, nullptr);
@@ -733,8 +736,8 @@ int main(int argc, char **argv)
     init_commands();
 
     // pre-load an input file that was provided on the command line
-    if (input_file) {
-        lammps_file(lmp, input_file);
+    if (!input_file.empty()) {
+        lammps_file(lmp, input_file.c_str());
     } else {
         for (int i = 0; i < argc; ++i) {
             if ((strcmp(argv[i], "-in") == 0) || (strcmp(argv[i], "-i") == 0)) {

tools/lammps-shell/lammps-shell.desktop

@@ -0,0 +1,10 @@
+[Desktop Entry]
+Version=1.0
+Type=Application
+Categories=Science;Engineering;
+Exec=/bin/sh -c "echo -e -n \"\033]0;The LAMMPS Shell\007\"; LC_ALL=C lammps-shell %f"
+Name=The LAMMPS Shell
+Terminal=true
+GenericName=MD Simulator
+Keywords=MD Simulation;LAMMPS;Molecular Dynamics;N-Body
+Icon=lammps

tools/lammps-shell/lmpicons.rc

@@ -0,0 +1,2 @@
+id1 ICON icons/lammps.ico
+id2 ICON icons/lmpfile.ico

unittest/utils/test_utils.cpp

@@ -525,11 +525,26 @@ TEST(Utils, path_basename)
 {
 #if defined(_WIN32)
     ASSERT_THAT(utils::path_basename("c:\\parent\\folder\\filename"), Eq("filename"));
+    ASSERT_THAT(utils::path_basename("folder\\"), Eq(""));
+    ASSERT_THAT(utils::path_basename("c:/parent/folder/filename"), Eq("filename"));
 #else
     ASSERT_THAT(utils::path_basename("/parent/folder/filename"), Eq("filename"));
+    ASSERT_THAT(utils::path_basename("/parent/folder/"), Eq(""));
 #endif
 }
 
+TEST(Utils, path_dirname)
+{
+#if defined(_WIN32)
+    ASSERT_THAT(utils::path_dirname("c:/parent/folder/filename"), Eq("c:/parent/folder"));
+    ASSERT_THAT(utils::path_dirname("c:\\parent\\folder\\filename"), Eq("c:\\parent\\folder"));
+    ASSERT_THAT(utils::path_dirname("c:filename"), Eq("."));
+#else
+    ASSERT_THAT(utils::path_dirname("/parent/folder/filename"), Eq("/parent/folder"));
+#endif
+    ASSERT_THAT(utils::path_dirname("filename"), Eq("."));
+}
+
 TEST(Utils, getsyserror)
 {
 #if defined(__linux__)