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Avogadro 0.9.3 Released

Posted by Marcus D. Hanwell on
Avogadro 0.9.3 on Linux/KDE 4

Yesterday, on April 1, we tagged and released Avogadro 0.9.3 exactly one calendar month after 0.9.2 was released. This has been quite a big month for Avogadro - I took it to the APS March meeting and the Q-Chem workshop. To the left is a screenshot of the latest release showing the electron density of a vitamin C molecule with the approximated electrostatic surface potential mapped onto it.

Ray traced mystery molecule

We made quite a few fixes and improvements leading up to the APS and Q-Chem meetings. The highlights are in the release notes. Some of my favourites are the animation of molecular vibrations, plotting of IR spectra, improved rendering/handling of surfaces including meshes with colours mapped to their vertices. The Windows build is also fully relocatable, meaning it can even run off of a USB stick. I am hoping to do the same for the Mac and Linux builds too. I made several improvements to the super cell builder, surfaces and even made a start on a z matrix editor (not ready yet).

Ray traced benzene molecule with electron density and electrostatic surface potential mapped onto the density surface

To the right is the ray traced image of a larger molecule and one of its molecular orbitals. The POV-Ray rendering code has also seen quite a few improvements. I have been experimenting with generating movies from POV-Ray rendered images too. I am planning to make improvements to our build system on Windows and Mac in order to make packaging easier. My main focus is still Linux development, but so many people insist on using other operating systems. Other more exciting things include producing videos of molecules rotating, vibrating, trajectories and using GLSL to improve the rendering performance with big systems (>25,000).

We would appreciate feedback on this release from the wider community. I am really pleased to announce we have gained at least one new contributor this month, David Lonie, who worked on the new IR spectra plotting code. I have made a new ebuild for Gentoo, prepared a Windows installer, Geoff has made a new Mac package and there is ofcourse source. I am sure other distros will have packages ready soon too. Hope you enjoy the graphics - videos to come soon!

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shamaz on :

shamazWow, I don't remember many from my chemistry courses... but I can tell this is beautiful :-)

I don't know if it would be easy, but making a wallpaper plugin for plasma showing some animated molecule would be incredible :-). Even if I have no clue about what is the vibratic convolution of a neutron ;), I'm sure this can be beautiful on my desktop :-)

Elvis Stansvik on :

Elvis StansvikAvogadro is funny, because I read every one of your post on the planet about it, eventhough I know nothing about chemistry. They always have a wow-factor to to be reckon with. Looks awesome. After the summer I'll actually be studying some chemistry. Can't wait to try it out and actually know what the hell I'm doing :-) Keep up the good work.

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