2021_09_08 Wagner/Mitchell Check in

General updates

• JW – People were really impressed by Josh Horton’s talk on bespokefit this morning, and now we’re going to have pressure to move it towards production. So I’ll probably put you in contact with him in the coming weeks to help prepare his docs/examples.

• JM – I’ll start working with KCJ on getting the discourse up and running, likely starting this week.

PRs

• JW agrees with MT’s approval of PR 1065, noticed a cosmetic change that may avoid user confusion.

• Examples to remove

  • Deprecated examples

  • inspect_assigned_parameters: Covered by forcefield_modification

  • qcarchive_interface: Replace with Pavan's notebook

    • JW – Useful resources for starting points:

      • [1] (file attached below, from Pavan)

      • (from Josh Horton’s workshop on bespoke fitting, see part 3)

  • SMIRNOFF_simulation: Covered by toolkit showcase

  • using_smirnoff_in_amber_or_gromacs: Covered by toolkit showcase (and swap_parameters)

  • using_smirnoff_with_amber_protein_forcefield: Covered by toolkit showcase

• JM – Choice between moving outdated examples to “deprecated” vs deleting outright?

  • JW – Slight preference for keeping them in “deprecated”

  • JM – It’s not clear that keeping things in “deprecated” adds much value.

  • Decision: The PR that clears redundant examples should also delete the deprecated examples.

• JM – I think we should have more code in “the book”

  • JW – This sounds good to me, as long as it’s tested

• latest tag problems

  • JM – Binder is broken because latest tag wasn’t updated, also we could use colab

  • JM – master docs are broken by the existence of a latest tag

• Possible solutions:

  • latest → stable

    • Make a new stable tag

    • Update tag-updating action to operate of stable tag

    • Update release instructions to run tag-updating action

    • Update examples to point to stable

    • Delete latest tag

    • Ensure that latest builds on readthedocs now REALLY pull down from the latest commit to master

    • All of the above were done in

    • JW will merge this when tests pass

  • binder → colab

•  

[1]

Open