20th August, biweekly GROMACS developer meeting - evening edition

Developers discussions
1

Dear all,

Next GROMACS developer meeting will be August 20, 2025 17:00 CEST on zoom. Everybody is welcome.

If there are any specific topics you wish to discuss, just add to the agenda by editing the post Monday before the call. A defined agenda help that interested people will join the call.

Agenda:

  • <very brief description of the topic, and link to information on the ideas or to the issue> < who you are>
  • <very brief description of the topic, and link to information on the ideas or to the issue> < who you are>
  • Open questions

We usually reserve in total 20 min for each discussion topic. We suggest to use 5-10 min to present the problem and focus on a question that you want to address.

Note: To be able to post or edit wiki post in the developers category, you need to member of the forum and send a request to join the GROMACS developers group using the following link

See you
Alessandra

When see google GROMACS calendar

Where: Join our Zoom Meeting (magic link)

Meeting ID: 692 7708 9234
Password: gmxdevs

Join by SIP:
69277089234@zoom.nordu.net

2

Welcome to next GROMACS developer meeting, August 20, 2025 17:00 CEST on zoom.

Agenda:

  • Welcome
  • Open questions

Where: Join our Zoom Meeting (magic link)

@hess Berk will host the call.

3

We discussed:

MDModule state initialization. Currently when getting the state from checkpoint an MDModule first needs to set the state in the init using state data from the tpr file and then later overwrite that with the state from checkpoint in a callback. My suggestion: add a setState() callback that has an optional checkpoint state so the state is always only set once at the same point. Opinions?

Brought up the unclear state of the GROMACS CI infrastructure. When will it go offline and how to replace it?