Okay, the bugs have been filed. I'm going to work on PySCF now.
I'm happy to have two people offer to review the packages for me! Susi and Dominik, either one of you would be great. I'll let you two decide who wants to do it more?
Thanks!
Matt
On Tue, 19 Jul 2016 at 02:30 Susi Lehtola <jussilehtola@xxxxxxxxxxxxxxxxx> wrote:
On 07/18/2016 04:33 PM, Dominik 'Rathann' Mierzejewski wrote:
> On Tuesday, 19 July 2016 at 01:08, Matthew Chan wrote:
>> Hi Dominik,
>>
>> I'm still packaging it (no stable copr build yet. I'm using
>> https://copr.fedorainfracloud.org/coprs/talcite/qcint/ and
>> https://copr.fedorainfracloud.org/coprs/talcite/libcint/), but it
>> essentially calculates gaussian integrals for quantum chemistry software.
>> It does something similar to Libint, except it uses a different algorithm. It's
>> a part of a broader push on my part to have PySCF included into the repos,
>> so I can finally get HORTON into there (also quantum chemistry packages).
>
> Very nice! Thank you for these (upcoming) contributions in advance. Feel
> free to contact me directly if you have trouble finding a reviewer for
> your packages. You might also want to join our SciTech SIG
> (https://fedoraproject.org/wiki/Category:SciTech_SIG) and mark your
> review requests as blocking FE-SCITECH tracker bug.
I'd be also willing to review these packages, since these packages are
very much in my field.
>> And you're correct, it's almost inconceivable that someone would calculate
>> on such old hardware. The jobs are rather computationally intensive
>> (bordering on HPC).
>>
>> Would it be safe just to go with the ExclusiveArch/ExcludeArch route then?
>
> That's probably a practical option. Personally, I still try to build all
> my packages for all primary Fedora architectures (and secondaries, if
> I happen to have some time). This has already helped me expose some bugs
> in the code, for example in GROMACS and those bugs are fixed already by
> upstream. I would encourage you to keep building at least the i686 and the
> armv7hl versions as well. You would probably be the only user/tester of these
> non-x86_64 builds.
I'd rather suggest the Conflicts: route. libcint is the general version
that works on any platform, while qcint is a drop-in(?) replacement that
only works if SSE3 instructions are available (not all x86_64 machines
are supported!). [Naturally, qcint is ExclusiveArch: x86_64.]
A speedup of 5-50% for the integrals isn't always noteworthy, since the
integrals may not be dominant for the runtime. Also, many people still
have older computers out there, and like to run smaller calculations on
their desktop.
--
Susi Lehtola
Fedora Project Contributor
jussilehtola@xxxxxxxxxxxxxxxxx
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Matt
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