Hi,
Avogadro-1.0 appears to be one of the last package still using the
Eigen2 interface (which we switched it to Eigen3 with -DEIGEN2_SUPPORT a
while ago), and which will be removed in Eigen 3.3, see bug
https://bugs.debian.org/786355
Will there be a Avogadro-1.0.4 release with a backported Eigen3
interface at some point?
Or will there be a stable Avogadro-1.2 at some point?
Michael
Or will there be a stable Avogadro-1.2 at some point?
As soon as a Gaussian vs. Orca normalization bug is fixed, I will be releasing 1.2.0:
cryos:master
← lenkd:master
opened 08:03AM - 22 Sep 15 UTC
- depending on the program that creates the data sets now the program uses diffe… rent normalization routines for calculation of molecular orbitals and the electron density
(differs between ORCA written files and others like Gaussian)
-small correction in the d-orbital also for the gaussian-like calculation
-Geoff
Hi,
On Sat, Sep 26, 2015 at 09:57:22AM -0400, Geoffrey Hutchison wrote:
Or will there be a stable Avogadro-1.2 at some point?
As soon as a Gaussian vs. Orca normalization bug is fixed, I will be releasing 1.2.0:
extention of calculation of molecular orbitals and electron density for orca written data by lenkd · Pull Request #31 · cryos/avogadro · GitHub
Great!
Also, Anton Gladky has since updated our Eigen3 patch to drop
EIGEN2_SUPPORT and port the 1.0 codebase to Eigen3:
http://anonscm.debian.org/viewvc/debichem/unstable/avogadro/debian/patches/eigen3.patch?revision=5910&view=markup
Michael
Also, Anton Gladky has since updated our Eigen3 patch to drop
EIGEN2_SUPPORT and port the 1.0 codebase to Eigen3:
Great, that’s very helpful. I’ll take a look later today.
-Geoff