[Debichem-devel] Bug#1075399: Status of psicode

[Michael Banck]

Hi,

On Fri, Sep 20, 2024 at 09:17:43PM +0200, Andreas Tille wrote:
> psicode showed up today as Bug of the Day[1] candidate.  I checked the
> situation upstream[2] but I need to admit I do not have any clue about
> their versioning.  They have a stable release of psi4 which is 1.9.1 (so
> we are lagging way behind with the Debian packaged 1.3.2) and than the
> web page also lists version numbers 3.8 - 3.12 which seems to be related
> to the supported Python version (unfortunately there is no 3.13
> available.)
> 
> However, I have no idea where to find the source code of psicode.

There's a link to the github page in the top bar of the
https://psicode.org website, it is at https://github.com/psi4/psi4/

This is packaged in the psi4 source package. The reason psi4 is lagging
behind is that they vendored in a patched version of libint2 which is
incompatible with the other users of libint2. I believe the latest
versions of libint2 might now finally be able to let its downstream
users choose the order of the spherical harmonics at run-time so we can
take another look. However, psi4 is also notorious in integrating all
sorts of other packages, some of which are probably not packaged yet.

The psicode source package contains the psi3 code, which is no longer
maintained upstream. We/I kept it for a while as it was useful (or maybe
potentially useful, and we never got it working) along with mpqc.
 
> I'm volunteering to help but I definitely need more information to do
> something sensible.

So which one are you looking at psi4 or psicode/psi3?


Michael