WANTED: Collaborator with experience in programming Qt for implementing a lightweight LAMMPS GUI

Hello everybody,

This is a bit of a long shot. I have an idea for how to implement a very lightweight cross-platform LAMMPS GUI, but I am looking for someone with experience in programming GUI applications with Qt (so I don’t have to re-learn it myself, my experience with Qt was about 25 years ago with versions 1.x and 2.x, after which I preferred a different cross-platform toolkit).

An initial version would be essentially something like a plain text editor (a la notepad) with an extra button to create a LAMMPS instance, feed it the text buffer, and then collect and view the created (text) output. This minimal version I am confident I can build myself based on existing tutorial materials, but I have ideas that would incorporate features from the LAMMPS shell and beyond that into the GUI, and those would require more experience with Qt than what I currently possess. However, I don’t want to stray very far from the setup similar to that of a terminal and a text editor that is common for many LAMMPS “power users”. That means no visualization (except perhaps for using write_dump image).

I am happy to elaborate more, if needed, and describe some of the additional functionality I have in mind. Just ask questions below. Also, if somebody has suggestions for “must have” features

If you are serious (and have the time!!), please contact me at [email protected].

Update 2023-07-26:
The GUI code is already quite usable. It was surprisingly easy to bring this to the current state. If anyone wants to try and give feedback, the source code is now available on GitHub: Add simple LAMMPS GUI using Qt library by akohlmey · Pull Request #3870 · lammps/lammps · GitHub

i downloaded the latest stable with gui windows binary:

https://rpm.lammps.org/windows/LAMMPS-64bit-GUI-stable.exe

i copy/pasted the tip3p example from howto 8.4.3, and added the line:

dump d0 all image 100 image.*.png type type

but i didnt get the multiframe window from docs 8.6.3

is there a pre-qt version i need to go back to get multiframe animation ?

That requires version 1.5 of LAMMPS-GUI which in turn requires some changes to the core LAMMPS code that are not available with the stable version of LAMMPS but only the latest feature release version.

https://rpm.lammps.org/windows/LAMMPS-64bit-GUI-latest.exe ?

https://rpm.lammps.org/windows/LAMMPS-64bit-GUI-21Nov2023.exe ?

or do i need to build develop branch on windows using visual studio myself ?

Those should currently be the same file (note the checksums). This is also posted at: Release Feature release 21 November 2023 · lammps/lammps · GitHub

No. That would work, too, but is a bit more involved. It would be different from the .exe file, though, as that is currently compiled with a Linux-2-Windows cross-compiler on Fedora Linux using MinGW64.