[gmx-developers] Assorted patch submission questions
roland at utk.edu
Fri Feb 10 15:53:00 CET 2012
2012/2/10 Tomáš Trnka <ttrnka at mail.muni.cz>
> Hello all GMX devs,
> I've implemented the ASPC method for polarizable molecular dynamics
> J.; J. Comput. Chem. 2004, 25, 335-342) for GROMACS and would love to see
> included in mainline.
> A simple benchmark with 216 SWM4-NDP water molecules shows that using ASPC
> simulation is six times faster with energy drift reduced about fourfold
> compared to the steepest descent minimization.
However, I've never used gerrit before and therefore would like to ask some
> questions first instead of going ahead blindly and making a mess:
> 1) Is there any way to submit a patch series for review or do I have to
> it all into a single patch? (the GROMACS website keeps talking about a
> commit everywhere in the Gerrit introduction AFAICS)
Depends on the size of your commit (<1000 lines it is OK to have 1 commit -
above it might be nicer to have more but not mandatory) and whether you can
split it into more than one logical commit (each logical commit should add
a new feature (or prepare something) and should be working correctly by
itself). You don't want to commit the originally history with all the
little fixup commits.
> 2) Most of my changes are in the shellfc.c file and the coding style there
> doesn't match the guidelines at all (indent is two spaces, ifs/fors have
> braces on the same line) - shall I go for compliance with guidelines or
> consistency with the existing code?
Either way is OK as long as it is somewhat consistent within your change.
We will be fixing the formatting soon: http://redmine.gromacs.org/issues/845
> Thanks for your time answering this.
> Best regards
> Tomáš Trnka
> Laboratory of Computational Chemistry
> National Centre for Biomolecular Research, Masaryk University
> Brno, Czech Republic
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