[gmx-developers] GROMACS Developer bi-weekly videoconference

[Eric Irrgang]

CI scripting:

https://gitlab.com/gromacs/gromacs/-/merge_requests/2008 takes a step that I think will improve the maintainability and usability of the CI job logic, and which I think will also make it easier to prototype new jobs. Are there any more questions or is this ready to approve and merge?


pybind11 template library updates:

I noticed that I had hoped to resolve https://gitlab.com/gromacs/gromacs/-/issues/4092 by now. I could just update the bundled pybind, but I propose instead to stop bundling pybind11 with the project sources and use updated pybind+cmake infrastructure to get the dependency through the Python installation. This means some updates to our CMake infrastructure and, thus, a less trivial review. Can I get some reviewers to volunteer?


expanded gmxapi access to TPR file contents:

I'm currently working on https://gitlab.com/gromacs/gromacs/-/issues/3295 to allow re-writing the coordinates in a simulation input source. This brings up some many questions about interfaces and terminology that have been on the back burner for a while. Most immediately, I hope to get feedback on which design questions need further discussion before following through on giving Numpy access to coordinates in TPR files.


> On Oct 6, 2021, at 1:07 PM, e.jjordan12 at gmail.com wrote:
> 
> Hello Devs,
> 
> We have another meeting today. Please respond here with discussion topics.
> 
> Thanks,
> Joe
> 
> GROMACS Developer bi-weekly videoconference
> When
> Wed Oct 6, 2021 17:00 – 18:00 Central European Time - Stockholm	
> Where
> https://kth-se.zoom.us/j/69661654037?pwd=VUxPY01qTTFndUoyczhETis1b2F3UT09 (map)	
> Who
> •	
> e.jjordan12 at gmail.com - organizer
>  
> Paul Bauer is inviting you to a scheduled Zoom meeting.
> Join Zoom Meeting
> https://kth-se.zoom.us/j/69661654037?pwd=VUxPY01qTTFndUoyczhETis1b2F3UT09
> 
> Meeting ID: 696 6165 4037
> Password: gmxdevs
> 
> One tap mobile
> +46850163827,,69661654037# Sweden
> +46850500828,,69661654037# Sweden
> 
> Dial by your location
>         +46 8 5016 3827 Sweden
>         +46 8 5050 0828 Sweden
>         +46 8 5050 0829 Sweden
>         +46 8 5052 0017 Sweden
>         +46 850 539 728 Sweden
>         +46 8 4468 2488 Sweden
> Meeting ID: 696 6165 4037
> Find your local number: https://kth-se.zoom.us/zoomconference
> 
> Join by SIP
> 69661654037 at zoom.nordu.net
> 
> From a KTH Cisco Video System you can just input 69661654037 and then the CALL-button
> 
> Join by H.323
> 109.105.112.236
> 109.105.112.235
> Meeting ID: 696 6165 4037
> Password: 586750
> 
> -- 
> Gromacs Developers mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or send a mail to gmx-developers-request at gromacs.org.