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