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Would it be possible to implement 1D (just a number next to an atom) orbital coefficients from GAMESS output files of split basis set calculations?.
2009-11-11 13:26:33 UTC by https://www.google.com/accounts
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Would be nice to be able to set the units. (E.g. kcal/mol vs kJ/mol)
2009-11-10 20:24:23 UTC by https://www.google.com/accounts
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We ship those in the main avogadro package for now, but those could be put together, yes.
The question is whether having a theroretical libavogadro-1.0 based kalzium and a libavogadro-x.x based development version of avogadro make problems with respect to data files. I hope not, so we will probably do this.
2009-11-10 18:20:03 UTC by mbanck
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Won't you need a data package anyway for builder files (amino acids, etc.)?.
2009-11-10 18:16:15 UTC by ghutchis
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Understood, but see the second part of the report, "to make several incompatible versions of libavogadro parallel-installable without file duplicates."
I am fine with this getting a wontfix - then Debian/Ubuntu will have to create a libavogadro-data package or something which just ships those shaders.
2009-11-10 17:55:13 UTC by mbanck
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But the shaders are pure GLSL -- there's nothing we do to them that would require versioning.
2009-11-10 17:32:25 UTC by ghutchis
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It seems the /usr/share/libavogadro/shaders directory belongs to libavogadro; as such, it would be better if it could be versioned similarly to the /usr/lib/avogadro/1_0 directory, to make several incompatible versions of libavogadro parallel-installable without file duplicates.
If the shaders should go into avogadro the app instead, that would be a solution as well.
2009-11-10 17:23:16 UTC by mbanck
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As I Open the avagadro program, "Reading Molecular file failed" comment appears. Pls suggest solution to this problem.
2009-11-10 16:54:48 UTC by mayandiram
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Tried generating input file for a molecule using PM3, neutral singlet. Avogadro repeatedly hung. Attaching .cml and the hang report:
Date/Time: 2009-11-09 22:53:23 -0500
OS Version: 10.6.1 (Build 10A2155)
Architecture: x86_64
Report Version: 6
Command: Avogadro
Path: /Applications/Avogadro.app/Contents/MacOS/Avogadro
Version: (1.0.0)
Parent:
2009-11-10 03:55:38 UTC by https://www.google.com/accounts
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just noticed that the energies get separated from the structures only after sorting the energies. before that they correspond to correct structures.
2009-11-10 01:36:29 UTC by https://www.google.com/accounts
