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Avogadro

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Programming Languages: Python, C++

License: GNU General Public License (GPL)

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browse code, statistics, last commit on 2009-11-20 git://avogadro.git.sourceforge.net/gitroot/avogadro/avogadro (read-only)

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  • Comment: Conformer energies wrong in the table

    Nevermind. I figured out how to sort the conformations.

    2009-12-24 21:02:09 UTC by nobody

  • Comment: Conformer energies wrong in the table

    Hello, I am looking into this issue but I would like to get a bit more information. To attempt to replicate the issue, I created a dibromoethane molecule. When accessing the "conformer properties" window, selecting each of the two conformers does display the correct structure. In the last comment, you mention that the structure/energy match is wrong "only after sorting the energies." Can...

    2009-12-24 04:46:48 UTC by nobody

  • Comment: VRML or X3D export

    Actually, the easiest place to take code would be from PerlMol. http://search.cpan.org/dist/Chemistry-File-VRML/lib/Chemistry/File/VRML.pm It's licensed under the same terms as Perl.

    2009-12-18 17:40:41 UTC by ghutchis

  • VRML or X3D export

    Export to virtual reality formats (e.g, VRML or X3D). Algorithm of VRML could be taken from Molden, for example.

    2009-12-18 15:29:18 UTC by annulen

  • Comment: Avogadro has stopped working under Windows XP X64

    Dear All, I find that the program will run if I use a compatability mode of Windows 98/Me Go figure! So I'm fine, but if there is a reason for this strange behavior, I'd love to hear about it. best... imcanb.

    2009-12-12 20:16:22 UTC by imcnab

  • Comment: Avogadro has stopped working under Windows XP X64

    Additional information: NB I should have mentioned x64, SP2. Also, this appears to be a configuration issue of some sort. I created a new user profile, and from the new profile I can run Avogadro with no problem. However, I would really like not to have to migrate a hundred programs or so to take advantage of this! All help most gratefully received.

    2009-12-11 21:07:40 UTC by imcnab

  • Avogadro has stopped working under Windows XP X64

    Avogadro was running fine on my PC, under Windows XP X64. Now, everytime I attempt to run I get the following error message: "Microsoft Visual C++ Runtime Library Runtime Error! Program: C:\Program Files (x86)\Avogadro\bin\avogadro.exe This application has requested the Runtime to terminate it in an unusual way. Please contact the application's support team for more information.".

    2009-12-11 16:26:26 UTC by imcnab

  • Comment: highlight ring feature not working for polyhedrons

    The problem is worse. Open the second attached example cml file and you can see that the colors of the rings are intercepting each others.

    2009-12-09 01:16:42 UTC by donovaly

  • highlight ring feature not working for polyhedrons

    - draw for example a cube in Avogadro 1.0 - use the highlight ring feature Result: one ring is not highlighted This might be intended because it is nice to be able to look into a bucky ball but is annoying when having several polyhedrons in a drawing. The attached file contains 3 polyhedrons. As result 3 rings of the dodecahedron are not highlighted.

    2009-12-09 00:48:39 UTC by donovaly

  • fill crystal crash

    trying to populate the entire cell of the attached cif file causes crash.

    2009-12-04 15:03:24 UTC by nobody