lammps/tools/lammps-gui/TODO.md

LAMMPS-GUI TODO list:

Short term goals (v1.x)

• implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences.

• add a "Filter data" checkbox to the "Charts" window to select whether data should be dropped.

• add a "Charts tab" to the preferences with the following (default) settings:

  • default filter data yes/no
  • default smooth parameters
  • default plot colors
  • enable "raw" or "smooth" or "both"

• add QLineEdit field to enter plot title

• add a "Colors" menu to the image viewer to adjust color settings for the current image (unlike the defaults in the perferences) including assigning colors to individual atom types.

• Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc.

• Add a "Diameters" dialog where diamaters can by specified by atom type

• figure out how widgets can be resized to fraction of available screen size.

• figure out stacking order of frames and whether it can be more flexible

• implement indenting regions for (nested) loops?

• implement data file manager GUI with the following features:

  • import coordinates and topology via VMD molfile plugins
  • import coordinates and topology from intermol
  • import coordinates and topology from OpenBabel
  • store data internally in a generalized YAML format
  • add/remove columns to per-atom data
  • change atom style for export to data file
  • merge one system to another
  • edit mapping between numeric and symbolic types. create labelmaps.
  • import/export LAMMPS data and molecule files
  • store coordinates internally as unwrapped coordinates
  • recenter coordinates
  • edit box boundaries
  • readjust box to extent of atoms (with or without estimated radius)
  • call to LAMMPS to create geometries from lattices (with/without molecule files) and STL files
  • call to LAMMPS to generate visualizations of geometries
  • edit force field parameters, e.g. apply charmm
  • edit / manage labelmap

Long term ideas (v2.x)

• rewrite entire application to build the App and its layout manually
• also a rewrite should establish consistent naming conventions. now we have a mix of LAMMPS style, Qt style, and others.
• add option to attach a debugger to the running program (highly non-portable, need customization support in preferences)
• write a "wizard" dialog that can be used for beginners to create an input file template for a few typical use scenarios (could perhaps use some LLM based KI to look up suggestions for answers?).