2auk / pyrism Goto Github PK

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Future work feature list that I hope for pyRISM to have:

• An actual logo (this would be nice)
• Custom array data structures (this would track equivalent sites and symmetry reduced matrices)
• Rewrite with Faer-rs
• MPI (or at least better use of Rayon)

Checklist of features being added to 0.3.1

• Lambda cycling (removed this from Rust implementation, slipped my mind to put it back in)
• Better long output (currently doesn't work on some systems; overall looks janky. Tables are better.)
• working PSE-n closure (currently a half-finished macro)
• LMV solver Pushed to later release
• MDIIS Refactor
• Better reporting on solver information (solution times, iterations, etc. will be better for analysis in the long run)
• Developer docs (or the start there of)
• Comprehensive test suite for benchmarking

Wrote a little quick RISM script in python for testing modifications quickly. Implemented symmetry reduction, I will implement this into 0.4.0

I've written the skeleton for the LMV solver in the lmv_dev branch and ideally it should be working and yet the outer cycle loop seems to diverge (while the inner cycle NR loop converges really quickly... maybe too quickly).

I don't have much time to address and spend more time on this at the moment, but leaving this issue for myself or anyone else interested in RISM and numerical methods.