Bug#252101: ITP: gromacs -- versatile package to perform molecular dynamics

[Michael Banck <mbanck@debian.org>]

Hi,

I took a look at your gromacs package as I accidently found the ITP.
I've been trying to package gromacs for a couple of years now, so I am
glad I checked before just uploading something :)

Anyway, I played around with your package a bit and got some questions:

1. Did you consider putting the changes you do to upstream into seperate
patches, maintained in a debian/patches directory via a patch-system
like dpatch or quilt?

2. When you modify configure, why do you not change configure.in
accordingly?  I believe we should rather patch configure.in and
regenerate configure (possibly removing unneeded noise in the diff).
Did you consider sending your modifications upstream, possible making
them more generic (like ${MPI_LIBSUFFIX})

3. Did you consider making a gromacs-doc package including the manual?
I think it bloats up the Debian diff rather considerably. Alos, you got
the manual from www.gromacs.org, right?  Did you clarify whether the
copyright is the same as for the program or something else?

4. Finally, would you consider maintaining gromacs as part of a
hopefully-soon-to-be-started Debian-chemistry-packaging-team effort from
svn.debian.org?  Are you a Debian Developer?  If not, do you need
sponsoring?


cheers,

Michael