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Avogadro

   1.0.0  

KDE Scientific

ghutchisghutchis
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Avogadro
zoom

Avogadro
zoom

Link:  Link
Depends on:  Qt 4.x
Downloads:  2743
Submitted:  Jun 1 2007
Updated:  Oct 23 2009
Score: 
score80%80%score
 80% good
bad   good

Description:

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.




License: GPL
Source(Source .tar.bz2)
Mac OS X(Mac OS X Package)
MS Windows(Windows Installer)
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other apps from ghutchis

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 dual submitting

 
 by pelzowski on: Jun 2 2007  
pelzowskipelzowski

There is no need for dual submitting this app on kde-apps and qt-apps.org In dependencies of this nice app there is no kdelibs so you should delete this content on kde-apps


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 Re: dual submitting

 
 by ghutchis on: Jun 2 2007  
ghutchisghutchis
Home

Well, if dual submission is a problem, then IMHO, applications on the Qt-Apps website should turn up in searches here. After all, all Qt applications will run under KDE. And I'd prefer not to duplicate the work required to update each entry.

But the entry for Avogadro on Qt-Apps didn't show up on this website, so I created a new one here.

If there's some way to merge the entries, I'd be happy to do so. :-)


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 Re: Re: dual submitt

 
 by pelzowski on: Jun 3 2007  
pelzowskipelzowski

"If there's some way to merge the entries, I'd be happy to do so. :-)"
there is no way to do this. But what is more important is ->

"In the future KDE-Apps.org will be used for KDE Applications only. All Qt only apps must be moved to the Qt-Apps.org or Qt-Prop.org. Please contact us via the contact form to get your project moved over. Your existing user account is also valid on Qt-Apps.org and Qt-Prop.org.
"
http://www.qt-apps.org/news/index.php/New+Websites+for+Qt+Software?id=250&name=New+Websites+for+Qt+Software&PHPSESSID=79504444ca19c02aeeab449f23d87419

There are good reasons why qt-apps were shipped few weeks ago. It's better for community to diverse qt-apps from kde-apps. :)
This process is slow but adding new qt apps to kde-apps won't help :)

greetings


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 Awesome!!

 
 by surion on: Jun 9 2007  
surionsurion
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I am very happy I found this application here. It's quick and easy. Do you plan to add more input generation tools? E.g. for Dalton, Gaussian, Molpro, Dirac?


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 Re: Awesome!!

 
 by ghutchis on: Jun 14 2007  
ghutchisghutchis
Home

Yes, we do intend on writing more input generators, as well as support for scripts for launching calculations. Extensions like this are very easy to add. Right now, we're primarily interested in making sure the "core" is solid (still some work there), but if you have particular input generators, please submit to the mailing list or the SourceForge project tracker.

Thanks!


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 A great work!

 
 by zhangfq7112 on: Aug 6 2008  
zhangfq7112zhangfq7112

A great work now and in the future! Would you please to add new function to treat the ADF ouput?


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 Re: A great work!

 
 by ghutchis on: Feb 16 2009  
ghutchisghutchis
Home

What do you want from ADF output? I'm not sure we can reproduce everything which is available in the ADF GUI itself.

However, you should be able to import ADF output and visualize surfaces from an ASCII TAPE41 file, for example.


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 Build errors

 
 by bitcrazy on: Jun 3 2009  
bitcrazybitcrazy
Home

With 0.9.5 I get the following build errors:
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:199: error: ‘const struct _sipAPIDef’ has no member named ‘api_convert_from_instance’
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp: In function ‘PyObject* toPyQt(T*)’:
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:325: error: ‘const struct sipAPIDef’ has no member named ‘api_convert_from_instance’
make[2]: *** [libavogadro/src/python/CMakeFiles/python-module.dir/sip.cpp.o] Fehler 1
make[1]: *** [libavogadro/src/python/CMakeFiles/python-module.dir/all] Fehler 2
make: *** [all] Fehler 2

Qt is 4.5.1
Python is 2.6
Python-Sip is snapshot 20090430
Python-Qt is 4.5snapshot20090507

Greetings
m0nk

If men could get pregnant, abortion would be a sacrament.
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 Re: Build errors

 
 by bitcrazy on: Jun 3 2009  
bitcrazybitcrazy
Home

Sorry the message above was incomplete.
Should be:
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp: In static member function ‘static PyObject* QClass_converters<T>::QClass_to_PyQt::convert(const T&)’:
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:135: error: ‘const struct sipAPIDef’ has no member named ‘api_convert_from_instance’
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp: In static member function ‘static PyObject* QClass_converters<T>::QClass_to_PyQt::convert(T*)’:
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:151: error: ‘const struct sipAPIDef’ has no member named ‘api_convert_from_instance’
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp: In static member function ‘static void* QClass_converters<T>::QClass_from_PyQt(PyObject*)’:
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:161: error: ‘const struct sipAPIDef’ has no member named ‘api_wrapper_check’
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:164: error: ‘const struct sipAPIDef’ has no member named ‘api_transfer’
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:168: error: ‘struct sipWrapper’ has no member named ‘u’
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp: In static member function ‘static PyObject* QList_QAction_to_python_list_PyQt::convert(const QList<QAction*>&)’:
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:199: error: ‘const struct _sipAPIDef’ has no member named ‘api_convert_from_instance’
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp: In function ‘PyObject* toPyQt(T*)’:
/usr/src/packages/BUILD/avogadro-0.9.5/libavogadro/src/python/sip.cpp:325: error: ‘const struct sipAPIDef’ has no member named ‘api_convert_from_instance’
make[2]: *** [libavogadro/src/python/CMakeFiles/python-module.dir/sip.cpp.o] Fehler 1
make[1]: *** [libavogadro/src/python/CMakeFiles/python-module.dir/all] Fehler 2
make: *** [all] Fehler 2

If men could get pregnant, abortion would be a sacrament.
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 Re: Re: Build errors

 
 by ghutchis on: Oct 23 2009  
ghutchisghutchis
Home

Try version 1.0.0, and please follow up on one of the mailing lists, like avogadro-devel if you can't build.


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