[Bug 1357724] Review Request: qcint - general GTO integrals for quantum chemistry

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https://bugzilla.redhat.com/show_bug.cgi?id=1357724



--- Comment #7 from Susi Lehtola <susi.lehtola@xxxxxx> ---
(In reply to Matt Chan from comment #5)
> The version number on Qcint is correct according to Qiming. Right now qcint
> and libcint have differing version numbers, but he's planning on
> synchronizing them in a future major release.

But that's not possible: you're using a version 2.8.6 tarball, while you
specify version 1.8.6 in the specfile (and work around the discrepancy between
your numbering and the tarball by specifying version 2.8.6 in the %setup).

> I have a question related to PySCF (which depends on qcint/libcint) though.
> Given that qcint is on x86_64 and libcint is i686/arm, and there's only 1
> release of PySCF for x86_64, i686, and arm, what do I put in the
> BuildRequires for PySCF? Or do I build two versions of PySCF, one linked to
> qcint, the other to libcint? 

Ideally, you should be able to build everything against libcint, which is
cross-platform. Installing pyscf would then pull the necessary integrals
library through the soname requires.

Because both qcint and libcint provide libcint.so(), either of them can satisfy
the library requires from pyscf, and you can switch from one to the other just
by installing the package you want: qcint or libcint.

Libcint should, however, be the default package to be installed, because qcint
doesn't work on all x86_64 machines. I'm not sure how dnf does its dependency
resolvement, but if it's the same as with yum then the package with the
shortest name will be picked, and that'd be qcint.

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