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lammps/tools/lammps-gui/TODO.md

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LAMMPS-GUI TODO list:

Short term goals (v1.x)

  • 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

  • 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?).