<div dir="ltr">Hi all,<div><br></div><div>I'm in another meeting the next hour and can't join the devcall. </div><div><br></div><div>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.</div><div><br></div><div>Cheers,</div><div><br></div><div>Erik</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 6, 2021 at 4:11 PM Eric Irrgang <<a href="mailto:ericirrgang@gmail.com">ericirrgang@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">CI scripting:<br>
<br>
<a href="https://gitlab.com/gromacs/gromacs/-/merge_requests/2008" rel="noreferrer" target="_blank">https://gitlab.com/gromacs/gromacs/-/merge_requests/2008</a> 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?<br>
<br>
<br>
pybind11 template library updates:<br>
<br>
I noticed that I had hoped to resolve <a href="https://gitlab.com/gromacs/gromacs/-/issues/4092" rel="noreferrer" target="_blank">https://gitlab.com/gromacs/gromacs/-/issues/4092</a> 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?<br>
<br>
<br>
expanded gmxapi access to TPR file contents:<br>
<br>
I'm currently working on <a href="https://gitlab.com/gromacs/gromacs/-/issues/3295" rel="noreferrer" target="_blank">https://gitlab.com/gromacs/gromacs/-/issues/3295</a> 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.<br>
<br>
<br>
> On Oct 6, 2021, at 1:07 PM, <a href="mailto:e.jjordan12@gmail.com" target="_blank">e.jjordan12@gmail.com</a> wrote:<br>
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