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Axel Kohlmeyer
2023-08-15 06:08:57 -04:00
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Using the LAMMPS GUI
====================
LAMMPS GUI is essentially a simple graphical text editor that is linked
to the :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run
LAMMPS directly using the contents of the editor's text buffer as input.
LAMMPS GUI is a simple graphical text editor that is linked to the
:ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run LAMMPS
directly using the contents of the editor's text buffer as input.
This is similar to what people usually would do to run LAMMPS using a
regular text editor to edit the input and run the necessary command,
possibly including the text editor, from a command line terminal window.
That is quite effective when running LAMMPS on high-performance
computing facilities and when you are very proficient with using the
command line. The main benefit of a GUI application is that this
integrates very well with graphical desktop environments and many basic
tasks can be done directly from within the GUI without switching to a
text console and requiring external programs or scripts to extract data
from the generated output. This makes it easier for beginners to get
started running simple LAMMPS simulation and thus very suitable for
tutorials on LAMMPS and then makes it easier to switch to a full
This is similar to what people traditionally would do to run LAMMPS:
using a regular text editor to edit the input and run the necessary
commands, possibly including the text editor, too, from a command line
terminal window. That is quite effective when running LAMMPS on
high-performance computing facilities and when you are very proficient
in using the command line. The main benefit of a GUI application is
that this integrates well with graphical desktop environments and many
basic tasks can be done directly from within the GUI without switching
to a text console or requiring external programs or scripts to extract
data from the generated output. This makes it easier for beginners to
get started running simple LAMMPS simulations and thus very suitable for
tutorials on LAMMPS. But also makes it easier to switch to a full
featured text editor and more sophisticated visualization and analysis
tools.
-----
The following text provides a detailed tour of the features and
functionality of the LAMMPS GUI.
functionality of the LAMMPS GUI. This document describes LAMMPS GUI
version 1.2.
Main window
-----------
@ -38,19 +39,19 @@ the following:
There is the menu bar at the top, then the main editor buffer with the
input file contents in the center with line numbers on the left and the
input colored according to some LAMMPS syntax rules. At the bottom is
the status bar, which shows the status of LAMMPS execution on the right
("Ready." when idle) and the current working directory on the left.
The size of the main window will be stored when exiting and restored
when starting again. The name of the current file in the buffer is
shown in the window title and the text `*modified*` is added in case
the buffer has modifications that are not yet saved to a file.
input colored according to the LAMMPS input file syntax. At the bottom
is the status bar, which shows the status of LAMMPS execution on the
left ("Ready." when idle) and the current working directory on the
right. The size of the main window will be stored when exiting and
restored when starting again. The name of the current file in the
buffer is shown in the window title and the text `*modified*` is added
in case the buffer has modifications that are not yet saved to a file.
Opening Files
^^^^^^^^^^^^^
The LAMMPS GUI application will try to open the first command line
argument as input file; further arguments are ignored. When no
argument as input file, further arguments are ignored. When no
argument is given LAMMPS GUI will start with an empty buffer.
Files can also be opened via the ``File`` menu or by drag-and-drop
of a file from a file manager to the editor window. Only one
@ -64,18 +65,18 @@ Running LAMMPS
^^^^^^^^^^^^^^
From within the LAMMPS GUI main window LAMMPS can be started either from
the ``Run`` menu or by the hotkey `Ctrl-Enter` (`Command-Enter` on macOS).
LAMMPS is running in a separate thread, so the GUI will stay responsive
yet is capable to interact with the calculation and access its data.
It is important to note, that LAMMPS is using the contents of the input
buffer for the run, **not** the file. Thus if there are unsaved changes
in the buffer, they will be used.
the ``Run`` menu or by the hotkey `Ctrl-Enter` (`Command-Enter` on
macOS). LAMMPS is running in a separate thread, so the GUI will stay
responsive and thus is capable to interact with the calculation and
access its data. It is important to note, that LAMMPS is using the
contents of the input buffer for the run, **not** the file it was read
from. If there are unsaved changes in the buffer, they *will* be used.
.. image:: JPG/lammps-gui-running.png
:align: center
:scale: 75%
While LAMMPS is running the contents of the status bar change: on the
While LAMMPS is running, the contents of the status bar change: on the
left side there is a text indicating that LAMMPS is running, which will
contain the selected number of threads, if thread-parallel acceleration
was selected in the ``Preferences`` dialog. On the right side, a
@ -105,12 +106,13 @@ snapshot image into an image viewer window.
:align: center
:scale: 50%
The image size and some image quality settings can be changed in the
``Preferences`` dialog window. From the image viewer window further
adjustments can be made: the image can be rotated, one can zoom in
or out, and it is possible to only display the atoms within a predefined
group (default is "all"). After each change the image is rendered
again and the display updated.
The image size, some default image quality settings, and some colors
can be changed in the ``Preferences`` dialog window. From the image
viewer window further adjustments can be made: high-quality rendering,
antialiasing, display of box or axes, zoom factor. The the image can
be rotated horizontally and vertically and it is possible to only
display the atoms within a predefined group (default is "all").
After each change, the image is rendered again and the display updated.
Editor Functions

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@ -645,16 +645,16 @@ LAMMPS GUI
Overview
^^^^^^^^
LAMMPS GUI is essentially a simple graphical text editor that is linked
to the :ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run
LAMMPS directly using the contents of the editor's text buffer as input.
LAMMPS GUI is a simple graphical text editor that is linked to the
:ref:`LAMMPS C-library interface <lammps_c_api>` and thus can run LAMMPS
directly using the contents of the editor's text buffer as input.
This is similar to what people usually would do to run LAMMPS using a
regular text editor to edit the input and running the necessary
commands, possibly including the text editor, from a command line
terminal window. And this similarity is a design goal, making it easy
for beginners to start with LAMMPS, but also making it easy to
transition to use LAMMPS like most experienced users do.
This is similar to what people traditionally would do to run LAMMPS:
using a regular text editor to edit the input and run the necessary
commands, possibly including the text editor, too, from a command line
terminal window. This similarity is a design goal. While making it easy
for beginners to start with LAMMPS, it is also the intention to simplify
the transition to workflows like most experienced LAMMPS users do.
All features have been extensively exposed to hotkeys, so that there is
also appeal for experienced LAMMPS users, too, especially for