[gmx-developers] plans for remaining 5.0 development cycle
mark.j.abraham at gmail.com
Sat Dec 14 13:29:36 CET 2013
In the long term, I would like to get rid of the current regressiontests
harness, and also store output data more selectively, but that day is not
So, please add some regressiontests that you think would help avoid (e.g.)
upstream changes inadvertently breaking your invariants. If they're not
present already, some unit tests would be a good idea - but I'd prioritise
adding them now only in places where the documentation is sparse, or
further work is expected.
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!
> On 06 Dec 2013, at 15:52, David van der Spoel <spoel at xray.bmc.uu.se>
> On 2013-12-06 15:23, Carsten Kutzner wrote:
>>> On Dec 5, 2013, at 8:31 PM, Mark Abraham <mark.j.abraham at gmail.com>
>>>> 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
>>>> 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.
>>> 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
>> 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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