[gmx-developers] functionality to deprecate in 2018 release

Jernej Zidar jernej.zidar at gmail.com
Thu Jan 4 10:36:07 CET 2018


The "-deffnm" option is very handy because the user doesn't have to specify
every single output file (energy, trajectory, log, checkpoint). This option
should be kept if it is not too much trouble. Personally, I'd like to see
this option applied to other tools as well (trjconv for example).

One suggestion: Would it be possible to have all the tools that analyze
trajectories aware of the "-tu" switch ? It's way more convenient to
specify the time in ns, ms, ... than in number of steps.


Jernej Zidar

On Thu, Jan 4, 2018 at 5:15 PM, Mark Abraham <mark.j.abraham at gmail.com>

> We should also be aware that -deffnm is brittle in the same way that
> -multi is, because our filename-handling machinery doesn't centralize
> changing the prefix/suffix needed to support -deffnm or -multi. So I think
> we should plan to announce -deffnm as deprecated in the 2019 release (and
> remove after that). If we think that's useful enough to want to keep, we
> need people to put up their hands for the work to make all the mdrun
> modules work with it.
> Thanks,
> Mark
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20180104/3be2a688/attachment.html>

More information about the gromacs.org_gmx-developers mailing list