[Avogadro-devel] Compile failures on the dashboard

[Marcus D. Hanwell]

Hi,

I think it would be great to get a 1.1.0 release out sometime in the
near future. I was looking at a couple of compilation failures on the
dashboards, and have addressed some of them here,

http://review.source.kitware.com/#/t/36/

Albert just submitted a patch I merged to address something introduced
by the terachem input deck generator. The Mac dashboard looks similar,
with a fix in the code I submitted. I was going to revisit the extra
attributes being removed from the fragment wrapping, but I think the
rest of that patch is ready to go in.

Are there other outstanding problems that need to be resolved? I need
to take a look at the Windows submission as it is reporting a
conflict, it would be good to get some new binaries out for Windows.

Marcus

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[Avogadro-devel] OpenQube, Avogadro and Eigen 3

[Marcus D. Hanwell]

Hi,

I wanted to let the list know that I just uploaded a patch porting
OpenQube to use Eigen 3. Avogadro maintains a snapshot of it, and can
optionally build against the system installed version. In the new work
we are doing we want to use Eigen 3, and that was the motivation for
porting to the newer Eigen. If there are updates that Avogadro wants
before it moves to Eigen 3 I could just backport them. With a little
more work we could add some #ifdefs, but I largely wanted to see how
well this worked and avoid the complication of having to test any
Eigen change twice (once with Eigen 2, and again with Eigen 3).

The change is here,

http://review.source.kitware.com/#/c/4260/

I was not proposing to go through Avogadro and change everything, but
for Avogadro 2 my intent is to depend on Eigen 3. After talking with
Benoit, it seems that basic structures such as the vectors could
probably be passed between APIs using Eigen 2 or Eigen 3 but I am not
sure how much testing that has received.

Thoughts?

Marcus

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