more doc tweaks

This commit is contained in:
Axel Kohlmeyer
2024-07-27 04:38:20 -04:00
parent 8b0aaa814e
commit 6eb6d972e9

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@ -16,21 +16,23 @@ to the online LAMMPS documentation for known LAMMPS commands and styles.
.. note::
Pre-compiled, ready-to-use LAMMPS-GUI executables for Linux (Ubuntu
20.04LTS or later and compatible), macOS (version 11 aka Big Sur or
later), and Windows (version 10 or later) :ref:`are available
<lammps_gui_install>` for download. None-MPI LAMMPS executables of
the same LAMMPS version are included in these packages as well. The
source code for LAMMPS-GUI is included in the LAMMPS source code
Pre-compiled, ready-to-use LAMMPS-GUI executables for Linux x86\_64
(Ubuntu 20.04LTS or later and compatible), macOS (version 11 aka Big
Sur or later), and Windows (version 10 or later) :ref:`are available
<lammps_gui_install>` for download. None-MPI LAMMPS executables for
running LAMMPS from the command line and :doc:`some LAMMPS tools <Tools>`
are also included.
The source code for LAMMPS-GUI is included in the LAMMPS source code
distribution and can be found in the ``tools/lammps-gui`` folder. It
can be compiled alongside LAMMPS when :doc:`compiling with CMake
<Build_cmake>`.
LAMMPS-GUI tries to provide an experience similar to what people
traditionally would do to run LAMMPS using a command line window
but just rolled into a single executable:
traditionally would have running LAMMPS using a command line window
and the console LAMMPS executable but just rolled into a single executable:
- editing LAMMPS input files with a text editor
- writing & editing LAMMPS input files with a text editor
- run LAMMPS on those input file with selected command line flags
- use or extract data from the created files and visualize it with
either a molecular visualization program or a plotting program
@ -42,19 +44,25 @@ this workflow when running LAMMPS simulations on high-performance
computing facilities.
The main benefit of using LAMMPS-GUI is that many basic tasks can be
done directly from the GUI without switching to a text console window
or using external programs, let alone writing scripts to extract data
from the generated output. It also integrates well with graphical
desktop environments.
done directly from the GUI without switching to a text console window or
using external programs, let alone writing scripts to extract data from
the generated output. It also integrates well with graphical desktop
environments where the `.lmp` filename extension can be registered with
LAMMPS-GUI as the executable to launch when double clicking on such
files. Also, LAMMPS-GUI has support for drag-n-drop, i.e. an input
file can be selected and then moved and dropped on the LAMMPS-GUI
executable, and LAMMPS-GUI will launch and read the file into its
buffer.
LAMMPS-GUI thus makes it easier for beginners to get started running
simple LAMMPS simulations. It is very suitable for tutorials on LAMMPS
since you only need to learn how to use a single program for most tasks
and thus time can be saved and people can focus on learning LAMMPS. It
is also designed to keep the barrier low when you decide to switch to a
full featured, standalone programming editor and more sophisticated
visualization and analysis tools, and run LAMMPS from the command line
or a batch script.
and thus time can be saved and people can focus on learning LAMMPS.
The tutorials at https://lammpstutorials.github.io/ were specifically
updated for use with LAMMPS-GUI.
Another design goal is to keep the barrier low when replacing part of
the functionality of LAMMPS-GUI with external tools.
The following text provides a detailed tour of the features and
functionality of LAMMPS-GUI. Suggestions for new features and
@ -87,17 +95,27 @@ window is stored when exiting and restored when starting again.
Opening Files
^^^^^^^^^^^^^
The LAMMPS-GUI application tries to open the first command line argument
as a LAMMPS input script, further arguments are ignored. When no
argument is given, LAMMPS-GUI starts with an empty buffer. Files can
also be opened via the ``File`` menu or by drag-and-drop of a file from
a graphical file manager into the editor window. Only one file can be
edited at a time, so opening a new file with a filled buffer closes that
buffer. If the buffer has unsaved modifications, you are asked to
either cancel the operation, discard the changes, or save them. A
buffer with modifications can be saved any time from the "File" menu, by
the keyboard shortcut `Ctrl-S` (`Command-S` on macOS), or by clicking on
the "Save" button at the very left in the status bar.
The LAMMPS-GUI application can be launched without command line arguments
and then starts with an empty buffer in the *Editor* window. If arguments
are given LAMMPS will use first command line argument as the file name for
the *Editor* buffer and reads its contents into the buffer, if the file
exists. All further arguments are ignored. Files can also be opened via
the ``File`` menu, the `Ctrl-O` (`Command-O` on macOS) keyboard shortcut
or by drag-and-drop of a file from a graphical file manager into the editor
window. If a file extension (e.g. ``.lmp``) has been registered with the
graphical environment to launch LAMMPS-GUI, an existing input file can
be launched with LAMMPS-GUI through double clicking. For the pre-compiled
macOS and Windows packages, this is enabled, for Linux the bundled
``lammps-gui.desktop`` file and the ``lammps-input.xml`` file need to be
registered with the graphical desktop.
Only one file can be edited at a time, so opening a new file with a
filled buffer closes that buffer. If the buffer has unsaved
modifications, you are asked to either cancel the operation, discard the
changes, or save them. A buffer with modifications can be saved any
time from the "File" menu, by the keyboard shortcut `Ctrl-S`
(`Command-S` on macOS), or by clicking on the "Save" button at the very
left in the status bar.
Running LAMMPS
^^^^^^^^^^^^^^