lammps/tools/lammps-shell

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 <range> <file>
                 write commands from the history to file.
                 The range is given as <from>-<to>, where <from> and <to>
                 may be empty. Example: save_history 100- in.recent
- source <file>  read commands from file (same as "include")
- pwd            print current working directory
- cd <directory> change current working directory (same as pwd if no directory)
- mem            print current and maximum memory usage
- |<command>     execute <command> 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<TAB>"
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 <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.