Re: [Avogadro-devel] OpenQube, Avogadro and Eigen 3

2012-02-14 Thread David Lonie
On Mon, Feb 13, 2012 at 6:27 PM, Marcus D. Hanwell
marcus.hanw...@kitware.com wrote:
 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?

Is there a rough date for Avogadro 2? My concern is that it is still
hard to find Eigen 3 on some distros. Even on arch, which stays fairly
bleeding edge, it is only available from a third party repo. I have a
feeling it may be more difficult for enterprise distros.

But then, is eigen really even a dependence for binary distros? Since
everything is templated and inline, we may only need to require
package builders to install Eigen 3. I'm not sure how acceptable this
would be to packagers.

Dave

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[Avogadro-devel] OpenQube, Avogadro and Eigen 3

2012-02-13 Thread 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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