February 15, Developer bi-weekly videoconference

Dear GROMACS developers,

Thanks for interesting discussions last week! Our next developer teleconference will be on February 15th, 17:00 Stockholm time.

So far, the agenda is:

  • Berk Hess: general issues (open bugs, CI, maintenance)
  • Public API timeline
  • Open slot
  • Open slot

If there’s anything you wish to discuss, just let me or Berk know, or comment below and we’ll add you to one of the open slots!

See you next week!

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Just a reminder that our next developer meeting will take place tomorrow at 17:00 (Stockholm time)! We still have several open slots in the agenda, so please let us know if you have something to discuss!

See you tomorrow!

Can we discuss setting timeline for providing “public” API (more precisely, making current API public)?
e.g. IForceProvider, commandline modules.

As a personal experience, I had a reported issue on gitlab issuetracker (here) that was assigned to %2022.5, then closed for inactivity. However, %2022.5 was released without it, most probably because it was closed already.

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Both I and Cathrine are not available to lead today’s meeting. I tried to contact others to ask if they could lead, but no answer yet.

We are currently discussing APIs at a meeting of an EU project. We want to make some of these things available, but there is no timeline yet.

Happy to defer to Berk here–I agree no timeline guarantee. But it would be worth doing some requirements gathering and then getting the back-end developers working on this together to coordinate.

Peter has opened a new discussion thread to discuss the ForceProvider API: Desired features / requirements for ForceProvider APIs

Note, though, that the issue 4662 was about command line entry points, which are a very different topic. Maybe someone can correct me, but to my knowledge there are no near-term plans to update this facet of the software—that is, to (1) reexpress the command line entry points with API-friendly and maintainable patterns, and (2) export such an API with the installed package. You might be able to do what you need with the installed gmxapi headers. But if you need to interact with the grompp pipeline, MDP parameters, other traditional input files, or the command line option processing machinery, you will have to fork the repo, borrow headers, patch the build tree to add your own command line entry point, or submit source code updates.