Skip to content

Begin drafting a defined stack#89

Draft
mattwthompson wants to merge 2 commits intomainfrom
define-stack
Draft

Begin drafting a defined stack#89
mattwthompson wants to merge 2 commits intomainfrom
define-stack

Conversation

@mattwthompson
Copy link
Member

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?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant