[Bug 984605] Review Request: nwchem - Delivering High-Performance Computational Chemistry

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https://bugzilla.redhat.com/show_bug.cgi?id=984605



--- Comment #13 from marcindulak <Marcin.Dulak@xxxxxxxxx> ---
(In reply to Antonio Trande from comment #12)
> Initial comments:
> 
> - Some 'install' commands are not performed with -p option to preserve
> timestamps

should be OK now

> - I don't see some optimization flag, they are requested by the guidelines

i tried exporting FFLAGS, CFLAGS, FOPTIMIZE, COPTIMIZE as mentioned in
https://svn.pnl.gov/svn/nwchem/trunk/src/config/makefile.h , but without
success
(koji: grep "\-O2" build.log - very large file!).
It looks like one would have to patch the nwchem Makefiles in order to set
different compiler flags.
I see that debian
http://ftp.de.debian.org/debian/pool/main/n/nwchem/nwchem_6.3+r1-1.debian.tar.gz
(e.g. debian/patches/02_makefile_flags.patch) touched the makefile system of
nwchem, however
nwchem contains also additional packages (global arrays - i think they
distribute their own, modified version) and one would have to deal with
compiler flags also there. Moreover, nwchem is a big, complex program, and
nobody knows how it will react to RPM_OPT_FLAGS,
and in case of problems we will be asked to go back to the default nwchem
compiler flags.
I hope it is a sufficient rationale for letting nwchem to handle compiler flags
itself.

koji: http://koji.fedoraproject.org/koji/taskinfo?taskID=6405852
Spec URL: http://marcindulak.fedorapeople.org/packages/nwchem/r03/nwchem.spec
SRPM URL:
http://marcindulak.fedorapeople.org/packages/nwchem/r03/nwchem-6.3.2-3.fc21.src.rpm

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