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@mattwthompson mattwthompson commented Nov 20, 2025

A possible solution for #82

  • Define all upstreams relevant to
    • Partial charge generation
    • SMIRKS-based parameter assignment
    • Atom-type charge assignment
    • MM optimization
  • Include Espaloma? (Espaloma support #88)
  • Update user docs/submission checklist
  • Come up with a versioning scheme for this stack
  • Log this stack in submissions
  • Allow users to pick an old stack in submission inputs?

@mattwthompson mattwthompson mentioned this pull request Nov 20, 2025
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@mattwthompson