[gmx-developers] Hidden modules in gmx?

Erik Lindahl erik.lindahl at scilifelab.se
Mon Sep 23 07:43:41 CEST 2013


On Sep 23, 2013, at 7:21 AM, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> Another (prettier) way rather than hiding the tools would be to introduce an extra level in gmx, 

I think the problem with that option is that it brings back the problem of mixing well-tested code with lots of less tested routines contributed by any developer who wanted to do a quick hack for his own analysis, and it gives the appearance those routines too are part of core Gromacs since they just require another command specifier.  

In particular for new tools I think we should require them to be small, clear and well-documented code-wise, with fewer options and much less fancy analysis built-in (because the number of possible combinations explodes when one tries to do five things at a time), and also make sure we have a responsible maintainer for each tool before considering inclusion in the main distribution. I like the unix idea that each program should only do one thing, but do it well.

Obviously, we'll have to be a bit more lenient with old tools, but the goal should be the same for those!




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