[gmx-developers] plans for remaining 5.0 development cycle

Carsten Kutzner ckutzne at gwdg.de
Fri Dec 13 19:21:28 CET 2013


I have uploaded the computational electrophysiology patch to gerrit. For 
now, I have added
a few basic tests, more can follow next week. New code (in the swap/test 
subdirectory) is in C++ but
the classic code from the comp_el_r46 branch still uses the C subset. 
Perhaps you could comment
on what you think are the most important issues: e.g., more tests, 
transfer of the main module to C++.
I plan to add some regression tests unless it is preferred to do that 
also in the framework of google


On 12/06/2013 04:37 PM, Erik Lindahl wrote:
> Hi Carsten,
> If you want it to have any chance to make 5.0 it needs to be a patch ASAP.
> While we might make some exceptions for new functionality in the second beta, there won’t be more exceptions after the holidays!
> Cheers,
> Erik
> On 06 Dec 2013, at 15:52, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>> On 2013-12-06 15:23, Carsten Kutzner wrote:
>>> Hi,
>>> On Dec 5, 2013, at 8:31 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
>>>> There's a number of features still to complete, so we hope to do another beta as a Christmas present ;-) Code not yet present in gerrit has an extremely low chance of making it into 5.0, but 5.1 won't be a year away (TBD).
>>> The computational electrophysiology method is not yet in gerrit but in a separate branch comp_el_master.
>>> Code and documentation is there, regressiontests am working on now. This code does not interfere a lot
>>> with mdrun and is therefore probably not too critical, plus it is mature since we have been using it for
>>> quite some time now. Would it make sense to submit a work in progress version to gerrit so that you guys
>>> can comment on it?
>> The only way to ever get in into master is to upload it to gerrit as a
>> patch to master :).
>> How about C++ and unittests?
>> Of course no guarantees.
>>> Best,
>>>    Carsten
>>> --
>>> Dr. Carsten Kutzner
>>> Max Planck Institute for Biophysical Chemistry
>>> Theoretical and Computational Biophysics
>>> Am Fassberg 11, 37077 Goettingen, Germany
>>> Tel. +49-551-2012313, Fax: +49-551-2012302
>>> http://www.mpibpc.mpg.de/grubmueller/kutzner
>>> http://www.mpibpc.mpg.de/grubmueller/sppexa
>> -- 
>> 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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