[Bug 741626] Review Request: packmol - Packing optimization for molecular dynamics simulations

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https://bugzilla.redhat.com/show_bug.cgi?id=741626

--- Comment #5 from Jussi Lehtola <jussi.lehtola at iki.fi> 2011-10-08 06:42:15 EDT ---
(In reply to comment #4)
> (In reply to comment #3)
> > (In reply to comment #2)
> > > Is there a CMake possibility to put them into the ser directory instead?
> > > Running "mv *.i ser/" after building works, but looks rather hackish...
> > 
> > Maybe. But these are include files...
> 
> How about a complete cp then?
> e.g.
> mkdir ser; cd ser
> cp ../* .
> %cmake... etc
> cd ..

I'll copy the inc files.

My reason for writing the CMake scripts was to get out-of-tree builds to work,
and also make SMP make work correctly.

> Do you intend to build both serial and parallel versions?
> How do you want to name them?
> par/ppackmol would only be a script that calls packmol with OMP_THREADS
> 
> With copying around anything from above, it would be possible to install
> par/packmol as ppackmol and get a backtrace of the segfault with abrt.

I might in the future. Packmol allocates everything statically (gah!), since it
has been written in Fortran 77 (double gah! - Fortran 90 is a *lot* better in
every aspect).

The segfault is due to the stack memory limit being broken.

I don't see a need for a wrapper script.

> > > - Why are GPLv3 headers -> GPL+?
> > >   I'd expect GPLv3+ (or GPLv3only) here:
> > >   (minimal) version = version in COPYING.
> > > 
> > >   It would be best to ask upstream to clarify it.
> > 
> > .. where do you see gplv3 headers?
> 
> GPL+ for me is any GPL version, that exists and that will come in the future.
> 
> When adding a GPLv3 COPYING, I either want to have the program licensed under
> GPLv3 or GPLv3+, but not with GPLv2. But I'm not a lawyer, so asking upstream
> to clarify it is the best way to be sure.

Please read

https://fedoraproject.org/wiki/Licensing:FAQ#How_do_I_figure_out_what_version_of_the_GPL.2FLGPL_my_package_is_under.3F

I have asked the author to add license boilerplates already a couple of weeks
ago, and to port the code to allocate the memory dynamically.

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