LAMMPS-GUI Version 3.0 released

akohlmey · June 22, 2026, 1:58pm

Dear current (and future?) LAMMPS-GUI users. I have posted a new release: Release Version 2.0.99 · akohlmey/lammps-gui · GitHub

This is numbered and labeled as a “beta” release mostly because of the many changes that have happened internally. The code base has been made more modular, modernized, supports now Qt version 6.x only and has an alternative implementation of the Charts tool that does not depend on the QtCharts module, which is now deprecated since Qt 6.10.

The main user visible change is the support for an upcoming publication of a collection of tutorials for materials science research as a complement to the mostly soft matter focused tutorials collection that is already supported. The tutorial materials can already be accessed, but to make sense, you need the corresponding draft article. If you are interested in giving feedback on that, please send me an email to my personal email account, giving a brief introduction of yourself and your background.

Beyond that there are many detailed changes to individual dialogs. Highlights are the support for coloring bonds by property based on an upcoming feature in LAMMPS and menu options and command line flags that, for instance, allow LAMMPS-GUI to view images from previous simulations or generated by runs on a cluster in the slideshow viewer and to view column-oriented data in the chart viewer and support for some function fitting and post-processing.

I invite you to download this new version and report any issues, either here, in the issue tracker on GitHub or via email. In my own tests it is now as reliable and usable as previous releases, but then again I know where the skeletons are buried, so I am less likely to try things that cause problems.

Many thanks in advance.

hothello · June 22, 2026, 6:14pm

woah, the render is impressive!

akohlmey · June 22, 2026, 7:22pm

Pretty straightforward actually. Even simpler, if you use LAMMPS-GUI to set it up and then just copy the commands into the input (which i borrowed from the BPM package examples).

github.com/akohlmey/lammps

examples/GRAPHICS/in.bpm-fracture

6ff6a7d4d

# Visualizing per-bond properties with "dump image ... bond c_ID"
#
# A brittle disk (bonded particle model, BPM) is struck by a fast projectile
# and fractures.  The individual bonds are colored by the *force* carried by
# each bond, computed on the fly with "compute bond/local force", so the
# propagating stress wave and the cracks become directly visible.
#
# The relevant lines are the "compute bond/local" command and the "bond c_ID"
# value of the dump image command, together with the "dump_modify ... bmap"
# color map.  This works for any /local compute that produces one value per
# bond, e.g. "compute bond/local dist" (bond length) or "engpot" (bond
# energy), and for ordinary molecular bond styles as well as BPM bonds.

units           lj
dimension       3
boundary        f f f
atom_style      bond
special_bonds   lj 0.0 1.0 1.0 coul 0.0 1.0 1.0
newton          on off
comm_modify     vel yes cutoff 2.6

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akohlmey · June 25, 2026, 1:32am

There is now an update and one more beta test step before the 2.1 release: Release Version 2.0.999 · akohlmey/lammps-gui · GitHub
This has some more improvements and fixes.

akohlmey · June 28, 2026, 1:48am

And another (hopefully final) beta before the 2.1 release. This is more a cosmetic update. After just copying icons from various icon libraries, I have now created a consolidated library of icons in scalable SVG format with a consistent color scheme and style.

akohlmey · June 29, 2026, 7:23pm

I’ve decided that all the accumulated changes justify a bigger step in the version number. This morning I released LAMMPS-GUI version 3.0.0.
This is now the main supported version and it is strongly recommended to upgrade.
This version will also be included in the upcoming next stable release of LAMMPS.