[Bug 1107800] Review Request: dl_poly - General purpose classical molecular dynamics (MD) simulation

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https://bugzilla.redhat.com/show_bug.cgi?id=1107800



--- Comment #9 from Orion Poplawski <orion@xxxxxxxxxxxxx> ---
(In reply to Dave Love from comment #8)
> (In reply to Orion Poplawski from comment #7)
> > - Drop %defattr(), no even needed in EL5.
> 
> Done.  It was there through following the instructions to use the
> template.  Does it do any harm?

It could if there was a decision to change default ownership.  It's unneeded
cruft in any case.  While it's in the /etc/rpmdevtools/spectemplate* files,
rpmdev-newspec will remove it.  Or did you get a template from elsewhere?

> > - Need to use %optflags in build.
> 
> Done (sigh).  That requirement seems particularly unfortunate for
> high-performance numerical code.

You can add (some) options if you'd like.  In particular you're welcome to add
"-ffast-math -funroll-loops".  I don't think anyone can rely on distro packages
to get top performance though.

> > - Use %{?_isa} in Requires.
> 
> Done, but could confuse a stupid person, since the packages I looked
> at originally didn't have it, and I don't remember seeing it in the
> instructions.

I don't see this done, so to be explicit:

Requires:    openmpi%{?_isa}
Requires:       mpich%{?_isa}

> > - I don't think you need to duplicate the main description in all of the
> > sub-packages
> > - Use %global
> 
> I'm confused as I thought that's what I had done.

%define dobuild \
mkdir $MPI_COMPILER;\
make %{?_smp_mflags} build PAR=1 FFLAGS="-c %{optflags}" %{native};\
mv ../execute/DLPOLY.X $MPI_COMPILER/%{name}$MPI_SUFFIX

should be %global dobuild ...

> It's a pity fedora-review doesn't work in EPEL.

That is too bad.  Is there a bug filed against it?

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