47 lines
2.5 KiB
Markdown
47 lines
2.5 KiB
Markdown
LAMMPS-GUI TODO list:
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# Short term goals (v1.x)
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- implement a timed "Auto-Save" feature that saves after some idle time. set timeout in Editor preferences.
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- add a "Filter data" checkbox to the "Charts" window to select whether data should be dropped.
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- add a "Charts tab" to the preferences with the following (default) settings:
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- default filter data yes/no
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- default smooth parameters
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- default plot colors
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- enable "raw" or "smooth" or "both"
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- add QLineEdit field to enter plot title
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- add a "Colors" menu to the image viewer to adjust color settings for the
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current image (unlike the defaults in the perferences) including assigning
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colors to individual atom types.
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- Support color by property (e.g. scan computes or fixes with per-atom data), define colormaps etc.
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- Add a "Diameters" dialog where diamaters can by specified by atom type
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- figure out how widgets can be resized to fraction of available screen size.
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- figure out stacking order of frames and whether it can be more flexible
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- implement indenting regions for (nested) loops?
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- implement data file manager GUI with the following features:
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- import coordinates and topology via VMD molfile plugins
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- import coordinates and topology from intermol
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- import coordinates and topology from OpenBabel
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- store data internally in a generalized YAML format
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- add/remove columns to per-atom data
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- change atom style for export to data file
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- merge one system to another
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- edit mapping between numeric and symbolic types. create labelmaps.
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- import/export LAMMPS data and molecule files
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- store coordinates internally as unwrapped coordinates
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- recenter coordinates
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- edit box boundaries
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- readjust box to extent of atoms (with or without estimated radius)
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- call to LAMMPS to create geometries from lattices (with/without molecule files) and STL files
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- call to LAMMPS to generate visualizations of geometries
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- edit force field parameters, e.g. apply charmm
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- edit / manage labelmap
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# Long term ideas (v2.x)
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- rewrite entire application to build the App and its layout manually
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- also a rewrite should establish consistent naming conventions. now we have a mix of LAMMPS style, Qt style, and others.
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- add option to attach a debugger to the running program (highly non-portable, need customization support in preferences)
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- write a "wizard" dialog that can be used for beginners to create an input file template for a few typical use scenarios
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(could perhaps use some LLM based KI to look up suggestions for answers?).
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