From 9fd21fa065c437d7e69d1ba03a912a391ec29a54 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 22 Jul 2024 06:43:10 -0400 Subject: [PATCH] Remove lammps-shell tool as it has been superseded by LAMMPS-GUI --- cmake/CMakeLists.txt | 4 - cmake/Modules/Tools.cmake | 31 - doc/src/Build_basics.rst | 8 +- doc/src/Commands_removed.rst | 29 +- doc/src/Fortran.rst | 2 +- doc/src/Howto_cmake.rst | 2 - doc/src/Install_linux.rst | 10 +- doc/src/Tools.rst | 211 ----- src/library.cpp | 2 +- tools/README | 1 - tools/lammps-shell/.clang-format | 1 - tools/lammps-shell/.gitignore | 1 - tools/lammps-shell/Makefile | 17 - tools/lammps-shell/README | 175 ---- .../icons/hicolor/128x128/apps/lammps.png | Bin 39487 -> 0 bytes .../icons/hicolor/16x16/apps/lammps.png | Bin 15340 -> 0 bytes .../icons/hicolor/22x22/apps/lammps.png | Bin 15821 -> 0 bytes .../icons/hicolor/32x32/apps/lammps.png | Bin 16813 -> 0 bytes .../icons/hicolor/48x48/apps/lammps.png | Bin 19588 -> 0 bytes .../icons/hicolor/64x64/apps/lammps.png | Bin 22655 -> 0 bytes tools/lammps-shell/icons/lammps.ico | Bin 209266 -> 0 bytes tools/lammps-shell/icons/lmpfile.ico | Bin 190289 -> 0 bytes tools/lammps-shell/lammps-shell.cpp | 811 ------------------ tools/lammps-shell/lammps-shell.desktop | 10 - tools/lammps-shell/lmpicons.rc | 2 - unittest/CMakeLists.txt | 1 - unittest/tools/CMakeLists.txt | 21 - unittest/tools/test_lammps_shell.py | 151 ---- 28 files changed, 31 insertions(+), 1459 deletions(-) delete mode 120000 tools/lammps-shell/.clang-format delete mode 100644 tools/lammps-shell/.gitignore delete mode 100644 tools/lammps-shell/Makefile delete mode 100644 tools/lammps-shell/README delete mode 100644 tools/lammps-shell/icons/hicolor/128x128/apps/lammps.png delete mode 100644 tools/lammps-shell/icons/hicolor/16x16/apps/lammps.png delete mode 100644 tools/lammps-shell/icons/hicolor/22x22/apps/lammps.png delete mode 100644 tools/lammps-shell/icons/hicolor/32x32/apps/lammps.png delete mode 100644 tools/lammps-shell/icons/hicolor/48x48/apps/lammps.png delete mode 100644 tools/lammps-shell/icons/hicolor/64x64/apps/lammps.png delete mode 100644 tools/lammps-shell/icons/lammps.ico delete mode 100644 tools/lammps-shell/icons/lmpfile.ico delete mode 100644 tools/lammps-shell/lammps-shell.cpp delete mode 100644 tools/lammps-shell/lammps-shell.desktop delete mode 100644 tools/lammps-shell/lmpicons.rc delete mode 100644 unittest/tools/CMakeLists.txt delete mode 100644 unittest/tools/test_lammps_shell.py diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index fbe56e99a1..70d74e5559 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -198,7 +198,6 @@ set(LAMMPS_BINARY lmp${LAMMPS_MACHINE}) option(BUILD_SHARED_LIBS "Build shared library" OFF) option(CMAKE_POSITION_INDEPENDENT_CODE "Create object compatible with shared libraries" ON) option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF) -option(BUILD_LAMMPS_SHELL "Build and install the LAMMPS shell" OFF) option(BUILD_LAMMPS_GUI "Build and install the LAMMPS GUI" OFF) # Support using clang-tidy for C++ files with selected options @@ -1049,9 +1048,6 @@ endif() if(BUILD_TOOLS) message(STATUS "<<< Building Tools >>>") endif() -if(BUILD_LAMMPS_SHELL) - message(STATUS "<<< Building LAMMPS Shell >>>") -endif() if(BUILD_LAMMPS_GUI) message(STATUS "<<< Building LAMMPS GUI >>>") if(LAMMPS_GUI_USE_PLUGIN) diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index 133301c3d4..94e077d51e 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -37,37 +37,6 @@ if(BUILD_TOOLS) add_subdirectory(${LAMMPS_TOOLS_DIR}/phonon ${CMAKE_BINARY_DIR}/phana_build) endif() -find_package(PkgConfig QUIET) -if(BUILD_LAMMPS_SHELL) - if(NOT PkgConfig_FOUND) - message(FATAL_ERROR "Must have pkg-config installed for building LAMMPS shell") - endif() - find_package(PkgConfig REQUIRED) - pkg_check_modules(READLINE IMPORTED_TARGET REQUIRED readline) - - # 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) - target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::READLINE) - - # 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() - if(CMAKE_SYSTEM_NAME STREQUAL "LinuxMUSL") - pkg_check_modules(TERMCAP IMPORTED_TARGET REQUIRED termcap) - target_link_libraries(lammps-shell PRIVATE lammps PkgConfig::TERMCAP) - endif() - install(TARGETS lammps-shell EXPORT LAMMPS_Targets DESTINATION ${CMAKE_INSTALL_BINDIR}) - install(DIRECTORY ${LAMMPS_TOOLS_DIR}/lammps-shell/icons DESTINATION ${CMAKE_INSTALL_DATAROOTDIR}/) - 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) diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 233b825d01..45678938ef 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -489,8 +489,7 @@ using CMake or Make. .. code-block:: bash -D BUILD_TOOLS=value # yes or no (default). Build binary2txt, chain.x, micelle2d.x, msi2lmp, phana, stl_bin2txt - -D BUILD_LAMMPS_SHELL=value # yes or no (default). Build lammps-shell - -D BUILD_LAMMPS_GUI=value # yes or no (default). Build lammps-gui + -D BUILD_LAMMPS_GUI=value # yes or no (default). Build LAMMPS-GUI The generated binaries will also become part of the LAMMPS installation (see below). @@ -505,8 +504,9 @@ using CMake or Make. make chain # build only chain tool make micelle2d # build only micelle2d tool - cd lammps/tools/lammps-shell - make # build LAMMPS shell + .. note:: + + Building the LAMMPS-GUI *requires* building LAMMPS with CMake. ---------- diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index 4955bc6f0b..f902a61515 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -8,6 +8,18 @@ stop LAMMPS and print a suitable error message in most cases, when a style/command is used that has been removed or will replace the command with the direct alternative (if available) and print a warning. +restart2data tool +----------------- + +.. versionchanged:: 23Nov2013 + +The functionality of the restart2data tool has been folded into the +LAMMPS executable directly instead of having a separate tool. A +combination of the commands :doc:`read_restart ` and +:doc:`write_data ` can be used to the same effect. For +added convenience this conversion can also be triggered by +:doc:`command line flags ` + Fix ave/spatial and fix ave/spatial/sphere ------------------------------------------ @@ -151,17 +163,16 @@ and allow running LAMMPS with GPU acceleration. i-PI tool --------- -.. versionchanged:: 27June2024 +.. versionchanged:: 27Jun2024 The i-PI tool has been removed from the LAMMPS distribution. Instead, instructions to install i-PI from PyPI via pip are provided. -restart2data tool ------------------ +LAMMPS shell +------------ + +.. versionchanged:: TBD + +The LAMMPS shell has been removed from the LAMMPS distribution. Users +are encouraged to use the :ref:`LAMMPS-GUI ` tool instead. -The functionality of the restart2data tool has been folded into the -LAMMPS executable directly instead of having a separate tool. A -combination of the commands :doc:`read_restart ` and -:doc:`write_data ` can be used to the same effect. For -added convenience this conversion can also be triggered by -:doc:`command line flags ` diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index cea70dd3af..3b12ff2117 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -2327,7 +2327,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type retrieved via :f:func:`get_last_error_message`. This allows to restart a calculation or delete and recreate the LAMMPS instance when a C++ exception occurs. One application of using exceptions this way - is the :ref:`lammps_shell`. + is the :ref:`lammps_gui`. :to: :cpp:func:`lammps_config_has_exceptions` :r has_exceptions: diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 8b710d1065..55e5b171a6 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -339,8 +339,6 @@ Some common LAMMPS specific variables - build LAMMPS with OpenMP support (default: ``on`` if compiler supports OpenMP fully, else ``off``) * - ``BUILD_TOOLS`` - compile some additional executables from the ``tools`` folder (default: ``off``) - * - ``BUILD_LAMMPS_SHELL`` - - compile the LAMMPS shell from the ``tools/lammps-shell`` folder (default: ``off``) * - ``BUILD_DOC`` - include building the HTML format documentation for packaging/installing (default: ``off``) * - ``CMAKE_TUNE_FLAGS`` diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst index 53f4965e08..3dd97d8342 100644 --- a/doc/src/Install_linux.rst +++ b/doc/src/Install_linux.rst @@ -35,11 +35,11 @@ packages listed below), they do not depend on any installed software and thus should run on *any* 64-bit x86 machine with *any* Linux version. These executable include most of the available packages and multi-thread -parallelization (via INTEL, KOKKOS, or OPENMP package). They are **not** -compatible with MPI. Several of the LAMMPS tools executables (e.g. ``msi2lmp``) -and the ``lammps-shell`` program are included as well. Because of the -static linkage, there is no ``liblammps.so`` library file and thus also the -LAMMPS python module, which depends on it, is not included. +parallelization (via INTEL, KOKKOS, or OPENMP package). They are +**not** compatible with MPI. Several of the LAMMPS tools executables +(e.g. ``msi2lmp``) are included as well. Because of the static linkage, +there is no ``liblammps.so`` library file and thus also the LAMMPS +python module, which depends on it, is not included. The compressed tar archives available for download have names following the pattern ``lammps-linux-x86_64-.tar.gz`` and will all unpack diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index 9bc9c935a7..9e4ec153bc 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -92,7 +92,6 @@ Miscellaneous tools * :ref:`emacs ` * :ref:`i-PI ` * :ref:`kate ` - * :ref:`LAMMPS shell ` * :ref:`LAMMPS GUI ` * :ref:`LAMMPS magic patterns for file(1) ` * :ref:`Offline build tool ` @@ -444,216 +443,6 @@ The file was provided by Alessandro Luigi Sellerio ---------- -.. _lammps_shell: - -LAMMPS shell ------------- - -.. versionadded:: 9Oct2020 - -Overview -^^^^^^^^ - -The LAMMPS Shell, ``lammps-shell`` is a program that functions very -similar to the regular LAMMPS executable but has several modifications -and additions that make it more powerful for interactive sessions, -i.e. where you type LAMMPS commands from the prompt instead of reading -them from a file. - -- It uses the readline and history libraries to provide command line - editing and context aware TAB-expansion (details on that below). - -- When processing an input file with the '-in' or '-i' flag from the - command line, it does not exit at the end of that input file but - stops at a prompt, so that additional commands can be issued - -- Errors will not abort the shell but return to the prompt. - -- It has additional commands aimed at interactive use (details below). - -- Interrupting a calculation with CTRL-C will not terminate the - session but rather enforce a timeout to cleanly stop an ongoing - run (more info on timeouts is in the :doc:`timer command ` - documentation). - -These enhancements make the LAMMPS shell an attractive choice for -interactive LAMMPS sessions in graphical desktop environments -(e.g. Gnome, KDE, Cinnamon, XFCE, Windows). - -TAB-expansion -^^^^^^^^^^^^^ - -When writing commands interactively at the shell prompt, you can hit -the TAB key at any time to try and complete the text. This completion -is context aware and will expand any first word only to commands -available in that executable. - -- For style commands it will expand to available styles of the - corresponding category (e.g. pair styles after a - :doc:`pair_style ` command). - -- For :doc:`compute `, :doc:`fix `, or :doc:`dump ` - it will also expand only to already defined groups for the group-ID - keyword. - -- For commands like :doc:`compute_modify `, - :doc:`fix_modify `, or :doc:`dump_modify ` - it will expand to known compute/fix/dump IDs only. - -- When typing references to computes, fixes, or variables with a - "c\_", "f\_", or "v\_" prefix, respectively, then the expansion will - be to known compute/fix IDs and variable names. Variable name - expansion is also available for the ${name} variable syntax. - -- In all other cases TAB expansion will complete to names of files - and directories. - -Command line editing and history -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -When typing commands, command line editing similar to what BASH -provides is available. Thus it is possible to move around the -currently line and perform various cut and insert and edit operations. -Previous commands can be retrieved by scrolling up (and down) -or searching (e.g. with CTRL-r). - -Also history expansion through using the exclamation mark '!' -can be performed. Examples: '!!' will be replaced with the previous -command, '!-2' will repeat the command before that, '!30' will be -replaced with event number 30 in the command history list, and -'!run' with the last command line that started with "run". Adding -a ":p" to such a history expansion will result that the expansion is -printed and added to the history list, but NOT executed. -On exit the LAMMPS shell will write the history list to a file -".lammps_history" in the current working directory. If such a -file exists when the LAMMPS shell is launched it will be read to -populate the history list. - -This is realized via the readline library and can thus be customized -with an ``.inputrc`` file in the home directory. For application -specific customization, the LAMMPS shell uses the name "lammps-shell". -For more information about using and customizing an application using -readline, please see the available documentation at: -https://www.gnu.org/software/readline/ - - -Additional commands -^^^^^^^^^^^^^^^^^^^ - -The following commands are added to the LAMMPS shell on top of the -regular LAMMPS commands: - -.. parsed-literal:: - - help (or ?) print a brief help message - history display the current command history list - clear_history wipe out the current command history list - save_history - write commands from the history to file. - The range is given as -, where and - may be empty. Example: save_history 100- in.recent - source read commands from file (same as "include") - pwd print current working directory - cd change current working directory (same as pwd if no directory) - mem print current and maximum memory usage - \| execute as a shell command and return to the command prompt - exit exit the LAMMPS shell cleanly (unlike the "quit" command) - -Please note that some known shell operations are implemented in the -LAMMPS :doc:`shell command ` in a platform neutral fashion, -while using the '\|' character will always pass the following text -to the operating system's shell command. - -Compilation -^^^^^^^^^^^ - -Compilation of the LAMMPS shell can be enabled by setting the CMake -variable ``BUILD_LAMMPS_SHELL`` to "on" or using the makefile in the -``tools/lammps-shell`` folder to compile after building LAMMPS using -the conventional make procedure. The makefile will likely need -customization depending on the features and settings used for -compiling LAMMPS. - -Limitations -^^^^^^^^^^^ - -The LAMMPS shell was not designed for use with MPI parallelization -via ``mpirun`` or ``mpiexec`` or ``srun``. - -Readline customization -^^^^^^^^^^^^^^^^^^^^^^ - -The behavior of the readline functionality can be customized in the -``${HOME}/.inputrc`` file. This can be used to alter the default -settings or change the key-bindings. The LAMMPS Shell sets the -application name ``lammps-shell``, so settings can be either applied -globally or only for the LAMMPS shell by bracketing them between -``$if lammps-shell`` and ``$endif`` like in the following example: - -.. code-block:: bash - - $if lammps-shell - # disable "beep" or "screen flash" - set bell-style none - # bind the "Insert" key to toggle overwrite mode - "\e[2~": overwrite-mode - $endif - -More details about this are in the `readline documentation `_. - - -LAMMPS Shell tips and tricks -^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -Below are some suggestions for how to use and customize the LAMMPS shell. - -Enable tilde expansion -"""""""""""""""""""""" - -Adding ``set expand-tilde on`` to ``${HOME}/.inputrc`` is recommended as -this will change the filename expansion behavior to replace any text -starting with "~" by the full path to the corresponding user's home -directory. While the expansion of filenames **will** happen on all -arguments where the context is not known (e.g. ``~/compile/lamm`` -will expand to ``~/compile/lammps/``), it will not replace the tilde by -default. But since LAMMPS does not do tilde expansion itself (unlike a -shell), this will result in errors. Instead the tilde-expression should -be expanded into a valid path, where the plain "~/" stands for the -current user's home directory and "~someuser/" stands for -"/home/someuser" or whatever the full path to that user's home directory -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 ``), 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: - -.. code-block:: bash - - xterm -title "LAMMPS Shell" -e /path/to/lammps-shell -i in.file.lmp - - -Use history to create an input file -""""""""""""""""""""""""""""""""""" - -When experimenting with commands to interactively to figure out a -suitable choice of settings or simply the correct syntax, you may want -to record part of your commands to a file for later use. This can be -done with the ``save_history`` commands, which allows to selectively -write a section of the command history to a file (Example: -``save_history 25-30 in.run``). This file can be further edited -(Example: ``|vim in.run``) and then the file read back in and tried out -(Example: ``source in.run``). If the input also creates a system box, -you first need to use the :doc:`clear` command. - ----------- - .. _lammps_gui: LAMMPS GUI diff --git a/src/library.cpp b/src/library.cpp index bb58762563..d96ec8cb11 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -5783,7 +5783,7 @@ error status can then be checked by calling can be retrieved via :cpp:func:`lammps_get_last_error_message`. This can allow to restart a calculation or delete and recreate the LAMMPS instance when C++ exceptions are enabled. One application -of using exceptions this way is the :ref:`lammps_shell`. If C++ +of using exceptions this way is the :ref:`lammps_gui`. If C++ exceptions are disabled and an error happens during a call to LAMMPS, the application will terminate. \endverbatim diff --git a/tools/README b/tools/README index bdbe41af99..d7bf605726 100644 --- a/tools/README +++ b/tools/README @@ -28,7 +28,6 @@ fep scripts for free-energy perturbation with FEP pkg i-pi Python wrapper for performing path-integral MD (PIMD) ipp input pre-processor Perl tool for creating input scripts kate add-ons to Kate editor for editing LAMMPS input scripts -lammps-shell LAMMPS executable enhanced for interactive use lmp2arc convert LAMMPS output to Accelrys Insight format lmp2cfg convert LAMMPS output to CFG files for AtomEye viz magic patterns to detect LAMMPS files with the file(1) command diff --git a/tools/lammps-shell/.clang-format b/tools/lammps-shell/.clang-format deleted file mode 120000 index a20dd6aac4..0000000000 --- a/tools/lammps-shell/.clang-format +++ /dev/null @@ -1 +0,0 @@ -../../unittest/.clang-format \ No newline at end of file diff --git a/tools/lammps-shell/.gitignore b/tools/lammps-shell/.gitignore deleted file mode 100644 index f6c4ad00fa..0000000000 --- a/tools/lammps-shell/.gitignore +++ /dev/null @@ -1 +0,0 @@ -/lammps-shell diff --git a/tools/lammps-shell/Makefile b/tools/lammps-shell/Makefile deleted file mode 100644 index c241166659..0000000000 --- a/tools/lammps-shell/Makefile +++ /dev/null @@ -1,17 +0,0 @@ -SHELL=/bin/sh - -CXX=g++ -std=c++11 -#CXX=g++ -CXXFLAGS=-O -g -Wall -I../../src $(shell pkg-config --cflags readline) -#CXXFLAGS=-O -g -Wall -I../../src -LDFLAGS= -L../../src -Wl,-rpath,../../src -llammps $(shell pkg-config --libs readline) -#LDFLAGS= -L../../src -llammps -lreadline - -lammps-shell: lammps-shell.o - $(CXX) -o $@ $^ $(LDFLAGS) - -lammps-shell.o: lammps-shell.cpp - $(CXX) -c $(CXXFLAGS) -o $@ $< - -clean: - @rm -f lammps-shell lammps-shell.o core *~ .lammps-history log.lammps log.cite diff --git a/tools/lammps-shell/README b/tools/lammps-shell/README deleted file mode 100644 index d5d050c417..0000000000 --- a/tools/lammps-shell/README +++ /dev/null @@ -1,175 +0,0 @@ -The LAMMPS Shell. An enhanced LAMMPS executable for interactive sessions. - -Overview -^^^^^^^^ - -This is a program that functions very similar to the regular LAMMPS -executable but has several modifications and additions that make it -more powerful for interactive sessions, i.e. where you type LAMMPS -commands from the prompt instead of reading them from a file. - -- It uses the readline and history libraries to provide command line - editing and context aware TAB-expansion (details on that below). - -- When processing an input file with the '-in' or '-i' flag from the - command line, it does not exit at the end of that input file but - stops at a prompt, so that additional commands can be issued - -- Errors will not abort the shell but return to the prompt. - -- It has additional commands aimed at interactive use (details below). - -- Interrupting a calculation with CTRL-C will not terminate the - session but rather enforce a timeout to cleanly stop an ongoing - run (more info on timeouts is in the timer command documentation). - -These enhancements makes the LAMMPS shell an attractive choice for -interactive LAMMPS sessions in graphical user interfaces. - -TAB-expansion -^^^^^^^^^^^^^ - -When writing commands interactively at the shell prompt, you can hit -the TAB key at any time to try and complete the text. This completion -is context aware and will expand any first word only to commands -available in that executable. - -- For style commands it will expand to available styles of the - corresponding category (e.g. pair styles after a pair_style command). - -- For "compute", "fix", or "dump" it will also expand only to already - defined groups for the group-ID keyword. - -- For commands like "compute_modify", "fix_modify", or "dump_modify" - it will expand to known compute/fix/dump IDs only. - -- When typing references to computes, fixes, or variables with a - "c_", "f_", or "v_" prefix, respectively, then the expansion will - to known compute/fix IDs and variable names. Variable name expansion - is also available for the ${name} variable syntax. - -- In all other cases TAB expansion will complete to names of files - and directories. - -Command line editing and history -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -When typing commands, command line editing similar to what BASH -provides is available. Thus it is possible to move around the -currently line and perform various cut and insert and edit operations. -Previous commands can be retrieved by scrolling up (and down) -or searching (e.g. with CTRL-r). - -Also history expansion through using the exclamation mark '!' -can be performed. Examples: '!!' will be replaced with the previous -command, '!-2' will repeat the command before that, '!30' will be -replaced with event number 30 in the command history list, and -'!run' with the last command line that started with "run". Adding -a ":p" to such a history expansion will result that the expansion is -printed and added to the history list, but NOT executed. -On exit the LAMMPS shell will write the history list to a file -".lammps_history" in the current working directory. If such a -file exists when the LAMMPS shell is launched it will be read to -populate the history list. - -This is realized via the readline library and can thus be customized -with an ".inputrc" file in the home directory. For application specific -customization, the LAMMPS shell uses the name "lammps-shell". -For more information about using and customizing an application using -readline, please see the available documentation at: -http://www.gnu.org/s/readline/#Documentation - -Additional commands -^^^^^^^^^^^^^^^^^^^ - -The followind commands are added to the LAMMPS shell on top of the -regular LAMMPS commands: - -- help (or ?) print a brief help message -- history display the current command history list -- clear_history wipe out the current command history list -- save_history - write commands from the history to file. - The range is given as -, where and - may be empty. Example: save_history 100- in.recent -- source read commands from file (same as "include") -- pwd print current working directory -- cd change current working directory (same as pwd if no directory) -- mem print current and maximum memory usage -- | execute as a shell command and return to the command prompt -- exit exit the LAMMPS shell cleanly (unlike the "quit" command) - -Please note that some known shell operations are implemented in the -LAMMPS "shell" command in a platform neutral fashion, while using -the '\|' character will always pass the following text to the -operating system's shell command. - -Compilation -^^^^^^^^^^^ - -Compilation of the LAMMPS shell can be enabled by setting the CMake -variable BUILD_LAMMPS_SHELL to "on" or using the makefile in the -tools/lammps-shell folder to compile after building LAMMPS using -the conventional make procedure. The makefile will likely need -customization depending on the features and settings used for -compiling LAMMPS. - -Limitations -^^^^^^^^^^^ - -The LAMMPS shell was not designed for use with MPI parallelization -via "mpirun" or "mpiexec" or "srun". - -Readline customization -^^^^^^^^^^^^^^^^^^^^^^ - -The behavior of the readline functionality can be customized in the -"${HOME}/.inputrc" file. This can be used to alter the default -settings or change the key-bindings. The LAMMPS Shell sets the -application name "lammps-shell", so customizations can be either -global or specific for the LAMMPS shell by bracketing them between -"$if lammps-shell" and "$endif" like in the following example: - - $if lammps-shell - # disable "beep" or "screen flash" - set bell-style none - # bind the "Insert" key to toggle overwrite mode - "\e[2~": overwrite-mode - $endif - -More details about this are in the readline documentation https://tiswww.cwru.edu/php/chet/readline/rluserman.html#SEC9 - - -LAMMPS Shell tips and tricks -^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -Enable tilde expansion -"""""""""""""""""""""" - -Adding "set expand-tilde on" to "${HOME}/.inputrc" is recommended as -this will change the filename expansion behavior to replace any text -starting with "~" by the full path to the corresponding user's home -directory. While the expansion of filenames **will** happen on all -arguments where the context is not known (e.g. "~/compile/lamm" -will expand to "~/compile/lammps/"), it will not replace the tilde by -default. But since LAMMPS does not do tilde expansion itself (unlike a -shell), this will result in errors. Instead the tilde-expression should -be expanded into a valid path, where the plain "~/" stands for the -current user's home directory and "~someuser/" stands for -"/home/someuser" or whatever the full path to that user's home directory -is. - -File extension association -"""""""""""""""""""""""""" - -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 ") 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"). 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software is distributed under the GNU General Public License. - -#include "library.h" -#include "platform.h" -#include "utils.h" - -#include -#include -#include -#include -#include - -#if defined(_WIN32) -#if !defined(WIN32_LEAN_AND_MEAN) -#define WIN32_LEAN_AND_MEAN -#endif -#include -#else -#include -#endif - -#if defined(_OPENMP) -#include -#endif - -#include -#include - -using namespace LAMMPS_NS; - -void *lmp = nullptr; -char *omp_threads = nullptr; -constexpr int BUFLEN = 512; -char buf[BUFLEN]; - -enum { - ATOM_STYLE, - INTEGRATE_STYLE, - MINIMIZE_STYLE, - PAIR_STYLE, - BOND_STYLE, - ANGLE_STYLE, - DIHEDRAL_STYLE, - IMPROPER_STYLE, - KSPACE_STYLE, - FIX_STYLE, - COMPUTE_STYLE, - REGION_STYLE, - DUMP_STYLE -}; -const char *lmp_style[] = {"atom", "integrate", "minimize", "pair", "bond", - "angle", "dihedral", "improper", "kspace", "fix", - "compute", "region", "dump"}; - -enum { COMPUTE_ID, DUMP_ID, FIX_ID, MOLECULE_ID, REGION_ID, VARIABLE_ID }; -const char *lmp_id[] = {"compute", "dump", "fix", "molecule", "region", "variable"}; - -std::vector commands; - -// this list of commands is generated by: -// grep 'mycmd ==' src/input.cpp | sed -e 's/^.*mycmd == \(".*"\).*$/\1,/ - -const char *cmdlist[] = {"clear", - "echo", - "if", - "include", - "jump", - "label", - "log", - "next", - "partition", - "print", - "python", - "quit", - "shell", - "variable", - "angle_coeff", - "angle_style", - "atom_modify", - "atom_style", - "bond_coeff", - "bond_style", - "bond_write", - "boundary", - "comm_modify", - "comm_style", - "compute", - "compute_modify", - "dielectric", - "dihedral_coeff", - "dihedral_style", - "dimension", - "dump", - "dump_modify", - "fix", - "fix_modify", - "group", - "improper_coeff", - "improper_style", - "kspace_modify", - "kspace_style", - "labelmap", - "lattice", - "mass", - "min_modify", - "min_style", - "molecule", - "neigh_modify", - "neighbor", - "newton", - "package", - "pair_coeff", - "pair_modify", - "pair_style", - "pair_write", - "processors", - "region", - "reset_timestep", - "restart", - "run_style", - "special_bonds", - "suffix", - "thermo", - "thermo_modify", - "thermo_style", - "timestep", - "timer", - "uncompute", - "undump", - "unfix", - "units", - "reset_atoms"}; - -static char *dupstring(const std::string &text) -{ - int len = text.size() + 1; - char *copy = (char *)malloc(len); - strcpy(copy, text.c_str()); - return copy; -} - -static int save_history(const std::string &range, const std::string &file) -{ - int from = history_base; - int to = from + history_length - 1; - - if (!range.empty()) { - std::size_t found = range.find_first_of("-"); - - if (found == std::string::npos) { // only a single number - int num = strtol(range.c_str(), nullptr, 10); - if ((num >= from) && (num <= to)) { - from = to = num; - } else - return 1; - } else { // range of numbers - if (found > 0) { // get number before '-' - int num = strtol(range.substr(0, found).c_str(), nullptr, 10); - if ((num >= from) && (num <= to)) { - from = num; - } else - return 1; - } - - if (range.size() > found + 1) { // get number after '-' - int num = strtol(range.substr(found + 1).c_str(), nullptr, 10); - if ((num >= from) && (num <= to)) { - to = num; - } else - return 1; - } - } - std::ofstream out(file, std::ios::out | std::ios::trunc); - if (out.fail()) { - std::cerr << "'" << utils::getsyserror() << "' error when " - << "trying to open file '" << file << "' for writing.\n"; - return 0; - } - out << "# saved LAMMPS Shell history\n"; - for (int i = from; i <= to; ++i) { - HIST_ENTRY *item = history_get(i); - if (item == nullptr) { - out.close(); - return 1; - } - out << item->line << "\n"; - } - out.close(); - } - return 0; -} - -template char *style_generator(const char *text, int state) -{ - static int idx, num, len; - if (!state) { - idx = 0; - num = lammps_style_count(lmp, lmp_style[STYLE]); - len = strlen(text); - } - - while (idx < num) { - lammps_style_name(lmp, lmp_style[STYLE], idx, buf, BUFLEN); - ++idx; - if ((len == 0) || (strncmp(text, buf, len) == 0)) return dupstring(buf); - } - return nullptr; -} - -template char *id_generator(const char *text, int state) -{ - static int idx, num, len; - if (!state) { - idx = 0; - num = lammps_id_count(lmp, lmp_id[ID]); - len = strlen(text); - } - - while (idx < num) { - lammps_id_name(lmp, lmp_id[ID], idx, buf, BUFLEN); - ++idx; - if ((len == 0) || (strncmp(text, buf, len) == 0)) return dupstring(buf); - } - return nullptr; -} - -template char *ref_generator(const char *text, int state) -{ - char prefix[] = "X_"; - prefix[0] = PREFIX; - - if (strncmp(text, prefix, 2) == 0) { - char *id = id_generator(text + 2, state); - char *ref = nullptr; - if (id) { - ref = (char *)malloc(strlen(id) + 3); - if (ref) { - ref[0] = PREFIX; - ref[1] = '_'; - ref[2] = 0; - strcat(ref, id); - } - free(id); - } - return ref; - } - return nullptr; -} - -extern "C" { - -#if !defined(_WIN32) -static void ctrl_c_handler(int) -#else -static BOOL WINAPI ctrl_c_handler(DWORD event) -#endif -{ -#if defined(_WIN32) - if (event == CTRL_C_EVENT) { -#endif - if (lmp) - if (lammps_is_running(lmp)) lammps_force_timeout(lmp); -#if defined(_WIN32) - return TRUE; - } - return FALSE; -#endif -} - -static char *cmd_generator(const char *text, int state) -{ - static std::size_t idx, len; - if (!state) idx = 0; - len = strlen(text); - - do { - if ((idx < commands.size()) && ((len == 0) || (commands[idx].substr(0, len) == text))) - return dupstring(commands[idx++]); - else - ++idx; - } while (idx < commands.size()); - return nullptr; -} - -static char *compute_id_generator(const char *text, int state) -{ - return id_generator(text, state); -} - -static char *compute_ref_generator(const char *text, int state) -{ - return ref_generator(text, state); -} - -static char *dump_id_generator(const char *text, int state) -{ - return id_generator(text, state); -} - -static char *fix_id_generator(const char *text, int state) -{ - return id_generator(text, state); -} - -static char *fix_ref_generator(const char *text, int state) -{ - return ref_generator(text, state); -} - -static char *variable_ref_generator(const char *text, int state) -{ - return ref_generator(text, state); -} - -static char *variable_expand_generator(const char *text, int state) -{ - if (strncmp(text, "${", 2) == 0) { - char *id = id_generator(text + 2, state); - char *ref = nullptr; - if (id) { - ref = (char *)malloc(strlen(id) + 4); - if (ref) { - ref[0] = '$'; - ref[1] = '{'; - ref[2] = 0; - strcat(ref, id); - strcat(ref, "}"); - } - free(id); - } - return ref; - } - return nullptr; -} - -static char *plugin_generator(const char *text, int state) -{ - const char *subcmd[] = {"load", "unload", "list", "clear", nullptr}; - const char *sub; - static std::size_t idx = 0, len; - if (!state) idx = 0; - len = strlen(text); - - while ((sub = subcmd[idx]) != nullptr) { - ++idx; - if (strncmp(text, sub, len) == 0) return dupstring(sub); - } - return nullptr; -} - -static char *plugin_style_generator(const char *text, int state) -{ - const char *styles[] = {"pair", - "bond", - "angle", - "dihedral" - "improper", - "kspace", - "compute", - "fix", - "region", - "command", - nullptr}; - const char *s; - static std::size_t idx = 0, len; - if (!state) idx = 0; - len = strlen(text); - while ((s = styles[idx]) != nullptr) { - ++idx; - if (strncmp(text, s, len) == 0) return dupstring(s); - } - return nullptr; -} - -static char *plugin_name_generator(const char *text, int state) -{ - auto words = utils::split_words(text); - if (words.size() < 4) return nullptr; - - static std::size_t idx, len, nmax; - if (!state) idx = 0; - len = words[3].size(); - nmax = lammps_plugin_count(); - - while (idx < nmax) { - char style[BUFLEN], name[BUFLEN]; - lammps_plugin_name(idx, style, name, BUFLEN); - ++idx; - if (words[2] == style) { - if (strncmp(name, words[3].c_str(), len) == 0) return dupstring(name); - } - } - return nullptr; -} - -static char *atom_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *integrate_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *minimize_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *pair_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *bond_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *angle_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *dihedral_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *improper_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *kspace_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *fix_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *compute_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *region_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -static char *dump_generator(const char *text, int state) -{ - return style_generator(text, state); -} - -char *group_generator(const char *text, int state) -{ - static int idx, num, len; - if (!state) { - idx = 0; - num = lammps_id_count(lmp, "group"); - len = strlen(text); - } - - while (idx < num) { - lammps_id_name(lmp, "group", idx, buf, BUFLEN); - ++idx; - if ((len == 0) || (strncmp(text, buf, len) == 0)) return dupstring(buf); - } - return nullptr; -} - -static char **cmd_completion(const char *text, int start, int) -{ - char **matches = nullptr; - - // avoid segfaults - if (strlen(text) == 0) return matches; - - if (start == 0) { - // match command names from the beginning of a line - matches = rl_completion_matches(text, cmd_generator); - } else { - // try to provide context specific matches - // first split the already completed text into words for position specific expansion - auto words = utils::split_words(std::string(rl_line_buffer).substr(0, start)); - - if (strncmp(text, "c_", 2) == 0) { // expand references to computes or fixes - matches = rl_completion_matches(text, compute_ref_generator); - } else if (strncmp(text, "f_", 2) == 0) { - matches = rl_completion_matches(text, fix_ref_generator); - } else if (strncmp(text, "v_", 2) == 0) { - matches = rl_completion_matches(text, variable_ref_generator); - } else if (strncmp(text, "${", 2) == 0) { - matches = rl_completion_matches(text, variable_expand_generator); - } else if (words.size() == 1) { // expand second word - if (words[0] == "atom_style") { - matches = rl_completion_matches(text, atom_generator); - } else if (words[0] == "pair_style") { - matches = rl_completion_matches(text, pair_generator); - } else if (words[0] == "bond_style") { - matches = rl_completion_matches(text, bond_generator); - } else if (words[0] == "angle_style") { - matches = rl_completion_matches(text, angle_generator); - } else if (words[0] == "dihedral_style") { - matches = rl_completion_matches(text, dihedral_generator); - } else if (words[0] == "improper_style") { - matches = rl_completion_matches(text, improper_generator); - } else if (words[0] == "kspace_style") { - matches = rl_completion_matches(text, kspace_generator); - } else if (words[0] == "run_style") { - matches = rl_completion_matches(text, integrate_generator); - } else if (words[0] == "min_style") { - matches = rl_completion_matches(text, minimize_generator); - } else if (words[0] == "compute_modify") { - matches = rl_completion_matches(text, compute_id_generator); - } else if (words[0] == "dump_modify") { - matches = rl_completion_matches(text, dump_id_generator); - } else if (words[0] == "fix_modify") { - matches = rl_completion_matches(text, fix_id_generator); - } else if (words[0] == "plugin") { - matches = rl_completion_matches(text, plugin_generator); - } - } else if (words.size() == 2) { // expand third word - - // these commands have a group name as 3rd word - if ((words[0] == "fix") || (words[0] == "compute") || (words[0] == "dump")) { - matches = rl_completion_matches(text, group_generator); - } else if (words[0] == "region") { - matches = rl_completion_matches(text, region_generator); - // plugin style is the third word - } else if ((words[0] == "plugin") && (words[1] == "unload")) { - matches = rl_completion_matches(text, plugin_style_generator); - } - } else if (words.size() == 3) { // expand fourth word - - // style name is the fourth word - if (words[0] == "fix") { - matches = rl_completion_matches(text, fix_generator); - } else if (words[0] == "compute") { - matches = rl_completion_matches(text, compute_generator); - } else if (words[0] == "dump") { - matches = rl_completion_matches(text, dump_generator); - // plugin name is the fourth word - } else if ((words[0] == "plugin") && (words[1] == "unload")) { - matches = rl_completion_matches(rl_line_buffer, plugin_name_generator); - } - } - } - - return matches; -} - -} // end of extern "C" - -static void init_commands() -{ - // store internal commands - int ncmds = sizeof(cmdlist) / sizeof(const char *); - for (int i = 0; i < ncmds; ++i) - commands.emplace_back(cmdlist[i]); - - // store optional commands from command styles - ncmds = lammps_style_count(lmp, "command"); - for (int i = 0; i < ncmds; ++i) { - if (lammps_style_name(lmp, "command", i, buf, BUFLEN)) commands.emplace_back(buf); - } - - // store LAMMPS shell specific command names - commands.emplace_back("help"); - commands.emplace_back("exit"); - commands.emplace_back("pwd"); - commands.emplace_back("cd"); - commands.emplace_back("mem"); - commands.emplace_back("source"); - commands.emplace_back("history"); - commands.emplace_back("clear_history"); - commands.emplace_back("save_history"); - - // set name so there can be specific entries in ~/.inputrc - rl_readline_name = "lammps-shell"; - rl_basic_word_break_characters = " \t\n\"\\'`@><=;|&("; - - // attempt completions only if we are connected to a tty or are running tests. - // otherwise any tabs in redirected input will cause havoc. - const char *test_mode = getenv("LAMMPS_SHELL_TESTING"); - if (test_mode) std::cout << "*TESTING* using LAMMPS Shell in test mode *TESTING*\n"; - if (platform::is_console(stdin) || test_mode) { - rl_attempted_completion_function = cmd_completion; - } else { - rl_bind_key('\t', rl_insert); - } - - // read saved history, but not in test mode. - if (!test_mode) read_history(".lammps_history"); - - // intercept CTRL-C -#if defined(_WIN32) - SetConsoleCtrlHandler(ctrl_c_handler, TRUE); -#else - signal(SIGINT, ctrl_c_handler); -#endif -} - -static int help_cmd() -{ - std::cout << "\nThis is the LAMMPS Shell. An interactive LAMMPS session with command \n" - "line editing, context aware command expansion, and history.\n\n" - "- Hit the TAB key any time to try to expand the current word\n" - "- Issue shell commands by prefixing them with '|' (Example: '|ls -la')\n" - "- Use the '!' character for bash-like history epansion. (Example: '!run)\n\n" - "A history of the session will be written to the a file '.lammps_history'\n" - "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; -} - -static int shell_end() -{ - write_history(".lammps_history"); - if (lmp) lammps_close(lmp); - lammps_mpi_finalize(); - lmp = nullptr; - return 0; -} - -static int shell_cmd(const std::string &cmd) -{ - char *expansion; - char *text = dupstring(cmd); - int retval = history_expand(text, &expansion); - - // history expansion error - if (retval < 0) { - free(text); - free(expansion); - std::cout << "History error: " << utils::getsyserror() << "\n"; - return 1; - } - - // use expanded or original text and add to history - if (retval > 0) { - free(text); - text = expansion; - } else - free(expansion); - - add_history(text); - - // only print, don't execute. - if (retval == 2) { - std::cout << text << "\n"; - free(text); - return 0; - } - - // check for commands particular to lammps-shell - auto words = utils::split_words(text); - if (words[0][0] == '|') { - int rv = system(text + 1); - free(text); - return rv; - } else if ((words[0] == "help") || (words[0] == "?")) { - free(text); - return help_cmd(); - } else if (words[0] == "exit") { - free(text); - return shell_end(); - } else if (words[0] == "source") { - lammps_file(lmp, words[1].c_str()); - free(text); - return 0; - } else if ((words[0] == "pwd") || ((words[0] == "cd") && (words.size() == 1))) { - std::cout << platform::current_directory() << "\n"; - free(text); - return 0; - } else if (words[0] == "cd") { - std::string shellcmd = "shell "; - shellcmd += text; - lammps_command(lmp, shellcmd.c_str()); - free(text); - return 0; - } else if (words[0] == "mem") { - double meminfo[3]; - lammps_memory_usage(lmp, meminfo); - std::cout << "Memory usage. Current: " << meminfo[0] << " MByte, " - << "Maximum : " << meminfo[2] << " MByte\n"; - free(text); - return 0; - } else if (words[0] == "history") { - free(text); - HIST_ENTRY **list = history_list(); - for (int i = 0; i < history_length; ++i) { - std::cout << i + history_base << ": " << list[i]->line << "\n"; - } - return 0; - } else if (words[0] == "clear_history") { - free(text); - clear_history(); - return 0; - } else if (words[0] == "save_history") { - free(text); - if (words.size() == 3) { - if (save_history(words[1], words[2]) != 0) { - int from = history_base; - int to = from + history_length - 1; - std::cerr << "Range error: min = " << from << " max = " << to << "\n"; - return 1; - } - } else { - std::cerr << "Usage: save_history \n"; - return 1; - } - return 0; - } - - lammps_command(lmp, text); - free(text); - return lammps_has_error(lmp); -} - -int main(int argc, char **argv) -{ - char *line; - std::string trimmed; - -#if defined(_WIN32) - // Special hack for Windows: if the current working directory is - // the "system folder" (because that is where cmd.exe lives) - // switch to the user's documents directory. - - auto curdir = platform::current_directory(); - if (utils::strmatch(curdir, "[Ss]ystem32")) { - std::string docdir = getenv("HOMEDRIVE"); - docdir += getenv("HOMEPATH"); - docdir += "\\Documents"; - platform::chdir(docdir); - } -#endif - - lammps_get_os_info(buf, BUFLEN); - std::cout << "LAMMPS Shell version 1.2 OS: " << buf; - - if (!lammps_config_has_exceptions()) - std::cout << "WARNING: LAMMPS was compiled without exceptions\n" - "WARNING: The shell will terminate on errors.\n"; - -#if defined(_OPENMP) - int nthreads = omp_get_max_threads(); -#else - int nthreads = 1; -#endif - // avoid OMP_NUM_THREADS warning and change the default behavior - // to use the maximum number of threads available since this is - // not intended to be run with MPI. - omp_threads = dupstring(std::string("OMP_NUM_THREADS=" + std::to_string(nthreads))); - platform::putenv(omp_threads); - - // 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. - // we also get the directory name and switch to that folder - std::string input_file; - if ((argc > 1) && (argv[1][0] != '-')) { - --argc; - input_file = platform::path_basename(argv[1]); - platform::chdir(platform::path_dirname(input_file)); - for (int i = 1; i < argc; ++i) - argv[i] = argv[i + 1]; - } - - lmp = lammps_open_no_mpi(argc, argv, nullptr); - if (lmp == nullptr) return 1; - - using_history(); - init_commands(); - - // pre-load an input file that was provided on the command line - 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)) { - lammps_file(lmp, argv[i + 1]); - } - } - } - - while (lmp != nullptr) { - line = readline("LAMMPS Shell> "); - if (!line) break; - trimmed = utils::trim(line); - if (trimmed.size() > 0) { - shell_cmd(trimmed); - } - free(line); - } - - return shell_end(); -} diff --git a/tools/lammps-shell/lammps-shell.desktop b/tools/lammps-shell/lammps-shell.desktop deleted file mode 100644 index 67675c8f22..0000000000 --- a/tools/lammps-shell/lammps-shell.desktop +++ /dev/null @@ -1,10 +0,0 @@ -[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 diff --git a/tools/lammps-shell/lmpicons.rc b/tools/lammps-shell/lmpicons.rc deleted file mode 100644 index a9da9eea17..0000000000 --- a/tools/lammps-shell/lmpicons.rc +++ /dev/null @@ -1,2 +0,0 @@ -id1 ICON icons/lammps.ico -id2 ICON icons/lmpfile.ico diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt index ba80e654bb..bf4c6b50a8 100644 --- a/unittest/CMakeLists.txt +++ b/unittest/CMakeLists.txt @@ -99,7 +99,6 @@ add_subdirectory(c-library) add_subdirectory(cplusplus) add_subdirectory(fortran) add_subdirectory(python) -add_subdirectory(tools) add_subdirectory(force-styles) # clang-format support for test sources diff --git a/unittest/tools/CMakeLists.txt b/unittest/tools/CMakeLists.txt deleted file mode 100644 index 7a496722d2..0000000000 --- a/unittest/tools/CMakeLists.txt +++ /dev/null @@ -1,21 +0,0 @@ -# -*- CMake -*- file for tests of utily functions and classes in LAMMPS - -# we use python 3's subprocess module to run the tools and check the output -find_package(Python 3.6 COMPONENTS Interpreter) - -get_property(BUILD_IS_MULTI_CONFIG GLOBAL PROPERTY GENERATOR_IS_MULTI_CONFIG) -if(BUILD_IS_MULTI_CONFIG) - set(LAMMPS_SHELL_EXE_DIR ${CMAKE_BINARY_DIR}/$) -else() - set(LAMMPS_SHELL_EXE_DIR ${CMAKE_BINARY_DIR}) -endif() - -if(Python_EXECUTABLE) - if(BUILD_LAMMPS_SHELL) - add_test(NAME LammpsShell - COMMAND ${Python_EXECUTABLE} -u ${CMAKE_CURRENT_SOURCE_DIR}/test_lammps_shell.py -v - WORKING_DIRECTORY ${LAMMPS_SHELL_EXE_DIR}) - endif() -else() - message(STATUS "Skipping Tests for LAMMPS tools: no suitable Python interpreter") -endif() diff --git a/unittest/tools/test_lammps_shell.py b/unittest/tools/test_lammps_shell.py deleted file mode 100644 index 2a55be0a4e..0000000000 --- a/unittest/tools/test_lammps_shell.py +++ /dev/null @@ -1,151 +0,0 @@ - -import os, re, subprocess, unittest - -# enable test mode -os.putenv('LAMMPS_SHELL_TESTING','1') - -shell_prompt_re = r"([^>]*LAMMPS Shell> ([a-z0-9_]+) *([a-z0-9_\.]+)?.*\n)+" -cmd_group_re = r"([^>]*LAMMPS Shell> ([a-z0-9_]+) +([a-z0-9]+) +([a-z0-9]+)? *([a-z/0-9]+)?.*\n)+" - -# -class LammpsShell(unittest.TestCase): - - def setUp(self): - self.proc = subprocess.Popen('./lammps-shell', - stdin=subprocess.PIPE, stdout=subprocess.PIPE) - - - def tearDown(self): - self.proc.kill() - - - def InputRunner(self,text): - """Test tab expansions""" - try: - [outs,errs] = self.proc.communicate(input=text, timeout=10) - self.timeout = 0 - except subprocess.TimeoutExpired: - self.proc.kill() - [outs,errs] = self.proc.communicate() - self.timeout = 1 - - return outs.decode('UTF-8') - - def testExpandClearHistory(self): - """Test expansion of a shell specific command""" - matches = re.findall(shell_prompt_re, self.InputRunner(b'clear_his\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"clear_history") - - def testExpandDimension(self): - """Test expansion of a LAMMPS command""" - matches = re.findall(shell_prompt_re, self.InputRunner(b'dimens\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"dimension") - - def testExpandPairStyle(self): - """Test expansion of a pair style""" - matches = re.findall(shell_prompt_re, self.InputRunner(b'pair_st\t zer\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"pair_style") - self.assertEqual(matches[0][2],"zero") - - def testExpandBondStyle(self): - """Test expansion of a bond style""" - matches = re.findall(shell_prompt_re, self.InputRunner(b'bond_st\t zer\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"bond_style") - self.assertEqual(matches[0][2],"zero") - - def testExpandAngleStyle(self): - """Test expansion of a angle style""" - matches = re.findall(shell_prompt_re, self.InputRunner(b'angle_st\t zer\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"angle_style") - self.assertEqual(matches[0][2],"zero") - - def testExpandDihedralStyle(self): - """Test expansion of a dihedral style""" - matches = re.findall(shell_prompt_re, self.InputRunner(b'dihedral_st\t zer\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"dihedral_style") - self.assertEqual(matches[0][2],"zero") - - def testExpandImproperStyle(self): - """Test expansion of a improper style""" - matches = re.findall(shell_prompt_re, self.InputRunner(b'improper_st\t zer\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"improper_style") - self.assertEqual(matches[0][2],"zero") - - def testExpandComputeGroup(self): - """Test expansion of a group-ID and a compute command""" - matches = re.findall(cmd_group_re, self.InputRunner(b'compute test al\tstress/at\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"compute") - self.assertEqual(matches[0][2],"test") - self.assertEqual(matches[0][3],"all") - self.assertEqual(matches[0][4],"stress/atom") - - def testExpandFixGroup(self): - """Test expansion of a group-ID and a fix command""" - matches = re.findall(cmd_group_re, self.InputRunner(b'fix test al\tpropert\t\n'), re.MULTILINE) - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"fix") - self.assertEqual(matches[0][2],"test") - self.assertEqual(matches[0][3],"all") - self.assertEqual(matches[0][4],"property/atom") - - def testExpandSource(self): - """Test expansion of a shell command and a file name""" - with open('.tmp.in.source', 'w') as out: - print('units real', file=out) - out.close() - matches = re.findall(shell_prompt_re, self.InputRunner(b'sour\t.tmp.in.sou\t\n'), re.MULTILINE) - os.remove('.tmp.in.source') - if self.timeout: - self.fail("Timeout") - else: - self.assertEqual(matches[0][1],"source") - self.assertEqual(matches[0][2],".tmp.in.source") - - def testHistory(self): - """Test history expansion""" - out = self.InputRunner(b'clear_history\nunits real\ndimension 2\n!!:p\n!-3:p\n!dim:p\n!uni:p\nprint !!:$\nprint !dim:1\n') - idx = 0 - if self.timeout: - self.fail("Timeout") - else: - lines = out.splitlines() - for line in lines: - if line.startswith('LAMMPS Shell>'): break - idx += 1 - - self.assertEqual(lines[idx+4],"dimension 2") - self.assertEqual(lines[idx+6],"units real") - self.assertEqual(lines[idx+8],"dimension 2") - self.assertEqual(lines[idx+10],"units real") - self.assertEqual(lines[idx+12],"real") - self.assertEqual(lines[idx+14],"2") - -########################### -if __name__ == "__main__": - unittest.main()

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