[gmx-developers] GROMACS Developer bi-weekly videoconference

[Erik Lindahl]

Hi all,

I'm in another meeting the next hour and can't join the devcall.

However, in relation to this particular change: Given that we're past the
beta deadline, I don't think we should start changing fundamental parts of
CMake or build infrastructure unless it's a direct bugfix - in particular
not if it means changes going into master after beta1, because the basic
build infrastructure is the type of stuff we rely most on actually testing
in the beta.

Cheers,

Erik

On Wed, Oct 6, 2021 at 4:11 PM Eric Irrgang <ericirrgang at gmail.com> wrote:

> 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
> >
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> >
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> >
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> > Password: gmxdevs
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-- 
Erik Lindahl <erik.lindahl at dbb.su.se>
Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
University
Science for Life Laboratory, Box 1031, 17121 Solna, Sweden

Note: I frequently do email outside office hours because it is a convenient
time for me to write, but please do not interpret that as an expectation
for you to respond outside your work hours.
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