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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri">Yeah, it’s cle<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri">In most cases, if I’m asked if a change is acceptable, I would want to run a bunch of tests to make sure it has the proper physical validity. And I rarely have time to take 2-3 hours per
check to test it. I’m going to try to work during the Hackathon to get some of them ready to be used in the main GROMACS code, and will talk to the developers about how to make them more automated.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri">We probably also need to move to a system where new tests are required for new features, so that it’s much easier to assert their validity of the features.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri">This is an important general question to keep thinking about.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri">Best,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black">~~~~~~~~~~~~~~~~<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black">Michael Shirts<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black">Associate Professor<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black"><a href="mailto:michael.shirts@colorado.edu">michael.shirts@colorado.edu</a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black"><a href="http://www.colorado.edu/lab/shirtsgroup/"><span style="text-decoration:none">http://www.colorado.edu/lab/shirtsgroup/</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black">Phone: (303) 735-7860<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black">Office: JSCBB C123<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black">Department of Chemical and Biological Engineering<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri;color:black">University of Colorado Boulder</span><span style="font-size:11.0pt;font-family:Calibri"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Calibri"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="font-family:Calibri;color:black">From: </span>
</b><span style="font-family:Calibri;color:black"><gromacs.org_gmx-developers-bounces@maillist.sys.kth.se> on behalf of "Barnett, James W" <jbarnet4@tulane.edu><br>
<b>Reply-To: </b>"gmx-developers@gromacs.org" <gmx-developers@gromacs.org><br>
<b>Date: </b>Tuesday, October 4, 2016 at 6:12 AM<br>
<b>To: </b>"gmx-developers@gromacs.org" <gmx-developers@gromacs.org><br>
<b>Subject: </b>Re: [gmx-developers] Code validation in limbo. Please HELP!<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p><span style="font-size:10.0pt;font-family:Calibri;color:black">Hi all,<o:p></o:p></span></p>
<p><span style="font-size:10.0pt;font-family:Calibri;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:10.0pt;font-family:Calibri;color:black">Most of the changes occurring are beyond my expertise, but I will say that it is very difficult to know which changes actually need review and which changes have just been sitting there for so
long that everyone has moved on. There are some changes from 2012 that need review. I'm guessing that some of those changes should just be abandoned?<o:p></o:p></span></p>
<p><span style="font-size:10.0pt;font-family:Calibri;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:10.0pt;font-family:Calibri;color:black">Thanks,<o:p></o:p></span></p>
<p><span style="font-size:10.0pt;font-family:Calibri;color:black">Wes<o:p></o:p></span></p>
<p><span style="font-size:10.0pt;font-family:Calibri;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:10.0pt;font-family:Calibri;color:black">PS Sorry for the top post. Microsoft Outlook online doesn't like bottom posting, or I'm not smart enough to find the right option.<o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:10.0pt;font-family:Calibri;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:Calibri;color:black">From:</span></b><span style="font-size:11.0pt;font-family:Calibri;color:black"> gromacs.org_gmx-developers-bounces@maillist.sys.kth.se <gromacs.org_gmx-developers-bounces@maillist.sys.kth.se>
on behalf of David van der Spoel <spoel@xray.bmc.uu.se><br>
<b>Sent:</b> Tuesday, October 4, 2016 5:03 AM<br>
<b>To:</b> gmx-developers@gromacs.org<br>
<b>Subject:</b> Re: [gmx-developers] Code validation in limbo. Please HELP!</span><span style="font-size:10.0pt;font-family:Calibri;color:black">
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Calibri;color:black"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:Calibri;color:black">On 04/10/16 11:07, David van der Spoel wrote:<br>
> Hi all developers,<br>
><br>
> we desperately need more people looking at code in<br>
> <a href="http://gerrit.gromacs.org">http://gerrit.gromacs.org</a> and validating it. Right now most of the work<br>
> is done by a very small group of people. This means that development has<br>
> become really slow.<br>
><br>
> For example my patch <a href="https://gerrit.gromacs.org/#/c/5372/68">https://gerrit.gromacs.org/#/c/5372/68</a> has been<br>
> ready for submission since late July. On it depend a whole series of<br>
> other patches related to using external potentials, QM/MM etc. There are<br>
> more cases like this.<br>
><br>
> So, please all go out and register your account on gerrit as well as<br>
> <a href="http://redmine.gromacs.org">http://redmine.gromacs.org</a> and contribute to your favorite MD package!<br>
><br>
> Thanks,<br>
In fact this one <a href="https://gerrit.gromacs.org/#/c/4310/">https://gerrit.gromacs.org/#/c/4310/</a> is even worse. I
<br>
fixed the last comment by Teemu about a year ago, and have been rebasing <br>
it since then to keep it current.<br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.<br>
spoel@xray.bmc.uu.se <a href="http://folding.bmc.uu.se">http://folding.bmc.uu.se</a><br>
-- <br>
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