diff --git a/doc/src/Howto_github.rst b/doc/src/Howto_github.rst index b53a2edbc7..e95e1cca9d 100644 --- a/doc/src/Howto_github.rst +++ b/doc/src/Howto_github.rst @@ -498,3 +498,7 @@ systems. Some unit and regression testing is applied as well. A detailed discussion of the LAMMPS developer GitHub workflow can be found in the file `doc/github-development-workflow.md `_ + +.. raw:: latex + + \clearpage diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 25478069c7..456c6bf3f1 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -1,36 +1,25 @@ Using LAMMPS-GUI ================ +LAMMPS-GUI is a graphical text editor programmed using the `Qt Framework +`_ and customized for editing LAMMPS input files. It +is linked to the :ref:`LAMMPS library ` and thus can run +LAMMPS directly using the contents of the editor's text buffer as input. + +It *differs* from other known interfaces to LAMMPS in that it can +retrieve and display information from LAMMPS *while it is running*, +display visualizations created with the :doc:`dump image command +`, can launch the online LAMMPS documentation for known +LAMMPS commands and styles, and directly integrates with a collection +of LAMMPS tutorials (:ref:`Gravelle1 `). + This document describes **LAMMPS-GUI version 1.6**. ----- -LAMMPS-GUI is a graphical text editor customized for editing LAMMPS -input files that is linked to the :ref:`LAMMPS library ` -and thus can run LAMMPS directly using the contents of the editor's text -buffer as input. It can retrieve and display information from LAMMPS -while it is running, display visualizations created with the :doc:`dump -image command `, and is adapted specifically for editing -LAMMPS input files through text completion and reformatting, and linking -to the online LAMMPS documentation for known LAMMPS commands and styles. +.. contents:: -.. note:: - - 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 - ` for download. Non-MPI LAMMPS executables (as - ``lmp``) for running LAMMPS from the command-line and :doc:`some - LAMMPS tools ` compiled executables are also included. Also, - the pre-compiled LAMMPS-GUI packages include the WHAM executables - from http://membrane.urmc.rochester.edu/content/wham/ for use with - LAMMPS tutorials documented in this paper (:ref:`Gravelle1 - `). - - 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 - `. +---- LAMMPS-GUI tries to provide an experience similar to what people traditionally would have running LAMMPS using a command-line window and @@ -65,8 +54,8 @@ 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. The tutorials at https://lammpstutorials.github.io/ are specifically -updated for use with LAMMPS-GUI and can their tutorial materials can -be downloaded and loaded directly from the GUI. +updated for use with LAMMPS-GUI and their tutorial materials can +be downloaded and edited directly from the GUI. Another design goal is to keep the barrier low when replacing part of the functionality of LAMMPS-GUI with external tools. That said, LAMMPS-GUI @@ -79,10 +68,31 @@ has some unique functionality that is not found elsewhere: - monitoring of simulation progress - interactive visualization using the :doc:`dump image ` command with the option to copy-paste the resulting settings -- automatic slide show generation from dump image out at runtime -- automatic plotting of thermodynamics data at runtime +- automatic slide show generation from dump image output at runtime +- automatic plotting of thermodynamic data at runtime - inspection of binary restart files +.. admonition:: Download LAMMPS-GUI for your platform + :class: Hint + + 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 + ` for download. Non-MPI LAMMPS executables (as + ``lmp``) for running LAMMPS from the command-line and :doc:`some + LAMMPS tools ` compiled executables are also included. Also, + the pre-compiled LAMMPS-GUI packages include the WHAM executables + from http://membrane.urmc.rochester.edu/content/wham/ for use with + LAMMPS tutorials documented in this paper (:ref:`Gravelle1 + `). + + 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 + `. + +----- + The following text provides a detailed tour of the features and functionality of LAMMPS-GUI. Suggestions for new features and reports of bugs are always welcome. You can use the :doc:`the same @@ -93,9 +103,11 @@ channels as for LAMMPS itself ` for that purpose. Installing Pre-compiled LAMMPS-GUI Packages ------------------------------------------- -LAMMPS-GUI is available as pre-compiled binary packages for Linux -x86\_64, macOS 11 and later, and Windows 10 and later. Alternately, it -can be compiled from source. +LAMMPS-GUI is available for download as pre-compiled binary packages for +Linux x86\_64, macOS 11 and later, and Windows 10 and later from the +`LAMMPS release pages on GitHub `_. +A backup download location is at https://download.lammps.org/static/ +Alternately, LAMMPS-GUI can be compiled from source when building LAMMPS. Windows 10 and later ^^^^^^^^^^^^^^^^^^^^ @@ -467,11 +479,11 @@ correspond to (via their mass) and then colorize them in the image and set their atom diameters accordingly. If this is not possible, for instance when using reduced (= 'lj') :doc:`units `, then LAMMPS-GUI will check the current pair style and if it is a -Lennard-Jones type potential, it will extract the *sigma* parameter -for each atom type and assign atom diameters from those numbers. -For cases where atom diameters are not auto-detected, the *Atom size* field -can be edited and a suitable value set manually. The default value -is inferred from the x-direction lattice spacing. +Lennard-Jones type potential, it will extract the *sigma* parameter for +each atom type and assign atom diameters from those numbers. For cases +where atom diameters are not auto-detected, the *Atom size* field can be +edited and a suitable value set manually. The default value is inferred +from the x-direction lattice spacing. If elements cannot be detected the default sequence of colors of the :doc:`dump image ` command is assigned to the different atom @@ -1027,3 +1039,7 @@ Window), and `Ctrl-Q` (Quit Application) are supported. .. _Gravelle2: **(Gravelle2)** Gravelle https://lammpstutorials.github.io/ + +.. raw:: latex + + \clearpage