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TODO.md

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LAMMPS-GUI TODO list:

Short term goals (v1.x)

  • 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

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?).