Antonio T. sagitter wrote on 2021/09/01 16:58:
You're right, i underestimated the issue.
Probably, Avogadro is not compatible with openbabel3 but Avogadro2 should be.
I try to keep a separated 'openbabel2' package as new rpm, and then upgrade
current 'openbabel' to the release 3+
Thank you.
There is useful information on debian:
https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=946263
On 8/31/21 8:05 PM, Alexander Ploumistos wrote:
On Tue, Aug 31, 2021 at 6:08 PM Antonio T. sagitter
<sagit...@fedoraproject.org> wrote:
On 8/31/21 5:27 PM, Alexander Ploumistos wrote:
We must decide if go forward with most recent software or stay stationary.
Which software are not ready for openbabel-3 yet?
Almost two years ago (how time flies!), when the subject had been
first broached, Dominik provided this list:
Link-time dependencies:
IQmol
avogadro
ghemical
Okay with debian patch:
https://sources.debian.org/src/ghemical/3.0.0-5/debian/patches/openbabel3.patch/
I've applied this to Fedora git source.
gnome-chemistry-utils
debian says only a small modification is needed:
https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=946263#20
kalzium
molsketch
xdrawchem
https://github.com/bryanherger/xdrawchem/pull/17
Run-time dependencies:
avogadro2
chemtool
molsketch
At the time, I think only Molsketch was compatible with Open Babel 3.
After getting version 3.1.1 to build[1], I spent a few weekends trying
to modify gnome-chemistry-utils, but due to lack of time I didn't go
very far and looking at the code in my files, I'm not really sure what
I've actually done, I don't remember much. Personally, I use avogadro*
a lot, which you maintain (and therefore I don't worry about it ;) )
and GChemCalc (almost daily) and sometimes GSpectrum from g-c-u,
neither of which is indispensable, though both are quite handy. I
haven't checked any of the other programs on that list recently, but
about a year ago, not much had changed.
I can leave to you an openbabel-3 srpm or Copr builds of it for your tests.
One week is a minimal time, no problem if you need more time.
As far as I can tell, Molsketch will use whichever version of Open
Babel is installed on the system and users of a couple of other
distros have been building it against v3 without any problems, so I
don't expect any either. Just please let me know when you've built it
in Rawhide and I'll do the rebuild then - hopefully the new version
will also be out by that time.
Best regards,
A.
1. https://copr.fedorainfracloud.org/coprs/alexpl/openbabel/builds/
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