[gmx-developers] Code validation in limbo. Please HELP!

Michael R Shirts Michael.Shirts at Colorado.EDU
Wed Oct 5 16:07:46 CEST 2016

Yeah, it’s cle

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.

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.

This is an important general question to keep thinking about.

Michael Shirts
Associate Professor
michael.shirts at colorado.edu<mailto:michael.shirts at colorado.edu>
Phone: (303) 735-7860
Office: JSCBB C123
Department of Chemical and Biological Engineering
University of Colorado Boulder

From: <gromacs.org_gmx-developers-bounces at maillist.sys.kth.se> on behalf of "Barnett, James W" <jbarnet4 at tulane.edu>
Reply-To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
Date: Tuesday, October 4, 2016 at 6:12 AM
To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
Subject: Re: [gmx-developers] Code validation in limbo. Please HELP!

Hi all,

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?



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.

From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se <gromacs.org_gmx-developers-bounces at maillist.sys.kth.se> on behalf of David van der Spoel <spoel at xray.bmc.uu.se>
Sent: Tuesday, October 4, 2016 5:03 AM
To: gmx-developers at gromacs.org
Subject: Re: [gmx-developers] Code validation in limbo. Please HELP!

On 04/10/16 11:07, David van der Spoel wrote:
> Hi all developers,
> we desperately need more people looking at code in
> http://gerrit.gromacs.org and validating it. Right now most of the work
> is done by a very small group of people. This means that development has
> become really slow.
> For example my patch https://gerrit.gromacs.org/#/c/5372/68 has been
> ready for submission since late July. On it depend a whole series of
> other patches related to using external potentials, QM/MM etc. There are
> more cases like this.
> So, please all go out and register your account on gerrit as well as
> http://redmine.gromacs.org and contribute to your favorite MD package!
> Thanks,
In fact this one https://gerrit.gromacs.org/#/c/4310/ is even worse. I
fixed the last comment by Teemu about a year ago, and have been rebasing
it since then to keep it current.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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