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Avogadro 0.8.0 Released

Posted by Marcus D. Hanwell on

On Monday we officially released Avogadro 0.8.0. I think this is a great release with many improvements over 0.6.1. We have been working really hard on improving the stability of Avogadro and I hope this shows in this release. There have also been some very nice improvements in speed and lots of new features.

Avogadro 0.8.0 in KDE 4 trunk

The screen shot above shows an imported Gaussian formatted checkpoint file displaying the HOMO molecular orbital. The import of output from quantum codes and subsequent calculation of MOs is at a very early stage but you should take a look at it in the extensions menu if you are interested. It currently only calculates s, p and d orbitals and can only parse formatted checkpoint files from Gaussian. The goal is to add at least f orbitals and many more quantum codes.

Avogadro 0.8.0 in KDE 4 trunk

I don't think I ever talked about the new periodic table QGraphicsView that I am very proud of. It allows you to select elements that are not listed in the combobox, shows the colour they will have on screen and is about as compact as I can make it. I have already packaged Avogadro 0.8.0 for Gentoo, we have binaries (Windows, Mac) and source available for download and should hopefully have packages available for Debian and Ubuntu very soon.

There were a few features that didn't make it in and a few bug fixes we found just after release. Once we have ironed out a few more bugs and received more feedback we will make a bug fix release. I was amazed to see that Avogadro is currently shooting up the Categories: Avogadro, Chemistry, Gentoo, GSoC, KDE | 4 Comments

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mimoune djouallah on :

mimoune djouallahcool, why not add windows binaries of avogadro to kde-windows project

Marcus D. Hanwell on :

Marcus D. HanwellAvogadro itself is not part of KDE. Kalzium and its molecular editor are and it is in the kde-edu module. You can certainly just download a Windows binary of Avogadro now but it is a Qt only application right now. I am hoping to add KDE features to it in the near future so that it can optionally take advantage of the KDE 4.1 libraries.

Pierre on :

PierreHi !

Just to let you know of one use of Avogadro in this article:
(http://www.admin.cam.ac.uk/news/dp/2008061801)
I'm not sure how long this address will last though.

Thanks for your work and for the now very good povray export!

Pierre

Marcus D. Hanwell on :

Marcus D. HanwellHi Pierre - that is great news. Benoit posted to the development list about this and it was great to see. Hopefully I will be able to find the time to improve POV-Ray support further soon. I am glad to see it is already being used.

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