<p dir="ltr">Hi,</p>
<p dir="ltr">"Does not segfault" is easily done already with the integration test machinery recently added. Anything more sophisticated needs a way to examine the results and compare with what was expected...</p>
<p dir="ltr">Mark</p>
<div class="gmail_quote">On Dec 17, 2013 2:51 AM, "Szilárd Páll" <<a href="mailto:pall.szilard@gmail.com">pall.szilard@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I agree, there is value in such a test even if it is used to only<br>
check that the tools used work. Of course, providing somewhat stricter<br>
checks on what "works" mean should be the goal, but even if the first<br>
version does not do this, I suggest adding such a test.<br>
<br>
Cheers,<br>
--<br>
Szilárd<br>
<br>
<br>
On Mon, Dec 16, 2013 at 3:05 PM, Alexey Shvetsov<br>
<<a href="mailto:alexxy@omrb.pnpi.spb.ru">alexxy@omrb.pnpi.spb.ru</a>> wrote:<br>
> Justin Lemkul писал 16-12-2013 17:34:<br>
><br>
>> On Mon, Dec 16, 2013 at 5:34 AM, Alexey Shvetsov<br>
>> <<a href="mailto:alexxy@omrb.pnpi.spb.ru">alexxy@omrb.pnpi.spb.ru</a>> wrote:<br>
>><br>
>>> Hi!<br>
>>><br>
>>> May be it will be good to have small test that emulates full cycle<br>
>>> of md system preparation and run (just for few dozens of steps for<br>
>>> each mdrun). As small peptide we can use e.g. speptide, cpeptide or<br>
>>> may be even trp-cage. This will allow to catch bugs in preparation<br>
>>> utils (e.g. genbox, genion)<br>
>><br>
>><br>
>> That could be good, but how robust would such a test be? Energies<br>
>> could vary quite a bit based on ion placement (which by default is<br>
>> random) and I have even seen cases where genbox adds a slightly<br>
>> different number of waters to identical solutes in identical boxes, so<br>
>> the topology may not even be consistent. This is fairly rare, but I<br>
>> do get people panicking when doing my tutorials if they somehow get<br>
>> one fewer water molecule in their box ;)<br>
>><br>
><br>
> I think it will be test to check it all tools works as expected without<br>
> crashes and segfaults.<br>
><br>
><br>
>> -Justin<br>
>><br>
>> --<br>
>><br>
>> ==========================================<br>
>><br>
>> Justin A. Lemkul, Ph.D.<br>
>> Postdoctoral Fellow<br>
>><br>
>> Department of Pharmaceutical Sciences<br>
>> School of Pharmacy<br>
>> Health Sciences Facility II, Room 601<br>
>> University of Maryland, Baltimore<br>
>> 20 Penn St.<br>
>> Baltimore, MD 21201<br>
>><br>
>> <a href="mailto:jalemkul@outerbanks.umaryland.edu">jalemkul@outerbanks.umaryland.edu</a> | (410) 706-7441<br>
>><br>
>> ==========================================<br>
><br>
><br>
> --<br>
> Best Regards,<br>
> Alexey 'Alexxy' Shvetsov<br>
> Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, Gatchina,<br>
> Russia<br>
> Department of Molecular and Radiation Biophysics<br>
> Gentoo Team Ru<br>
> Gentoo Linux Dev<br>
> mailto:<a href="mailto:alexxyum@gmail.com">alexxyum@gmail.com</a><br>
> mailto:<a href="mailto:alexxy@gentoo.org">alexxy@gentoo.org</a><br>
> mailto:<a href="mailto:alexxy@omrb.pnpi.spb.ru">alexxy@omrb.pnpi.spb.ru</a><br>
> --<br>
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