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

[bugzilla at redhat.com]

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



--- Comment #10 from Dave Love <d.love at liverpool.ac.uk> ---
(In reply to Orion Poplawski from comment #9)
> 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?

It was from that via Emacs C-x C-f, but I realize it's an old version of
devtools, but the latest that would install on RHEL6, since it's not in EPEL.

> You can add (some) options if you'd like.  In particular you're welcome to
> add "-ffast-math -funroll-loops".

I think the rules say you need to ask for a special exception.
-funroll-loops really should be in default FFLAGS.

> I don't think anyone can rely on distro packages to get top performance though.

In some cases I hope you can, but I'd at least hope to be able to rebuild with,
say, -march=native added to xFLAGS.

> > > - 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:

Apologies.  I was sure I had done it...

> > > - 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 ...

Oh, I see.  I think the build fragment was copied from the MPI instructions
rather long ago; fixed.  I've modified some of the descriptions and summaries
to be more in line with what I normally do now.

> > It's a pity fedora-review doesn't work in EPEL.
> 
> That is too bad.  Is there a bug filed against it?

I don't remember.  I don't know whether it's even supposed to work.

In haste, but I hope I updated correctly this time in

SRPM:
https://loveshack.fedorapeople.org/review/dl_poly-1.9.20140324-6.el6.src.rpm
SPEC: https://loveshack.fedorapeople.org/review/dl_poly.spec

-- 
You are receiving this mail because:
You are on the CC list for the bug.
You are always notified about changes to this product and component