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Avogadro 0.9.2 Released

Posted by Marcus D. Hanwell on

I just finishing tagging Avogadro 0.9.2 earlier today. I possibly procrastinated on tagging this one a little as February has not been my finest month. I didn't see any reason to make another release in that hellish month when I could wait a day. This release is a little earlier than we had scheduled, but it contains lots of bug fixes and improvements along with a couple of new features.

Avogadro 0.9.2

Among the highlights I tracked down our orphaned tools and extensions, so Avogadro closes down far more gracefully now than it once did. I went hunting for memory leaks and QObjects with no parents. I added some initial support for building supercells such as the zeolite structure shown in the screenshot. I also fixed some bugs with electron density calculation and this works much better and faster now. I also improved the Linux desktop user experience by adding a .desktop file, icon and mime type associations. Looks very swish.

I built a new Windows release without Python, Tim will put one up with Python support soon, bumped the Gentoo ebuild as 0.9.1 was bumped by someone else and it could not locate its plugins. I have made a number of improvements to our plugin loading to ensure that it is relative to the binary location. This should make relocatable binaries on all platforms quite feasible. March is a busy month but I hope to be able to make some more big improvements. If it goes as badly as February I may consider hibernation as an option though!

I will be presenting some of this work at the APS and a quantum chemistry workshop in March too, both here in Pittsburgh. We always love to have feedback, bug reports, patches or be invited to give talks at conferences in far off places! Here is hoping for a better month...

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Mark Kretschmann on :

Mark KretschmannMarcus, many thanks for your work on Avogadro :-)

I've tried the app the other day (for learning some pharmacology stuff), and it's really well made and beautiful.

Marcus D. Hanwell on :

Marcus D. HanwellThanks for the compliments. There are lots of things we would like to add, but I think it is coming together very well. A big concern is finding time to go through our public API and ensure all is as it should be before releasing Avogadro 1.0.

phatboye on :

phatboyeI'm sorry if this is the wrong place to ask about this but I couldn't find any documentation on avogadro. Anyways I have gamess installed and I am trying to figure out how to get avogadro to calculate and display MOs and electron densities.

Marcus D. Hanwell on :

Marcus D. HanwellIt is no problem. GAMESS support is still not complete, we can generate input files, will soon be able to execute it directly on the local system and as yet do not support reading in MOs etc. I have some initial code to read in the MOs/density but have not had time to finish this off yet.

Right now we can read MOs/electron density data for Gaussian, Q-Chem and MOPAC. The rest will come as people contribute support or I find the time to implement them. It is a case of writing code to parse the output files and ensure all the matrices/coefficients are in the right form.

phatboye on :

phatboyeOh ok thx. I am doing a little bit of research on free molecular modeling programs that our students can use for free at home. Most of the programs I've come across so far don't appear as to be under active development anymore. I was hopeful when I ran across this program as it seems very user friendly and it is still under active developement. I will keep my eyes open on any future updates to this program.

Marcus D. Hanwell on :

Marcus D. HanwellThis is something I am working on, and so I hope to be able to add it to the list of new features soon. We would of course welcome contributions if any users were interested in implementing some of these new features. Otherwise be assured that I implemented a flexible framework so that we could support lots of different codes. Thanks for the comments.

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