[ase-users] [gpaw-users] ASE installation for windows

[Marcin Dulak]

On 11/06/2014 03:35 PM, Zahid Hasan wrote:
> If I save the result file in .pdb format with the commands
>
> dyn = QuasiNewton(slab, trajectory='N2Cu.pdb')
QuasiNewton trajectory keyword saves a file in trajectory format, no 
matter how you name it.
You can convert the trajectory file into an xyz (or pdb) with:
ase-gui -o N2Cu.pdb N2Cu.traj
Note that you miss some information contained in the traj files when doing
the conversion to xyz/pdb (cell, local magnetic moments, constraints, ...)
Therefore it's better to work with trajectory files and visualize them 
with ase-gui.
>
> is it possible to open the file and see the results in VMD?
yes.

Best regards,

Marcin
>
>
> On Thu, Nov 6, 2014 at 1:54 PM, Marcin Dulak 
> <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>
>     On 11/06/2014 01:17 PM, Zahid Hasan wrote:
>>     Dear all,
>>     Do I need to install Povray seperately to generate image? Is this
>>     the software provided in the website http://www.povray.org/download/
>     yes, but povray won't work directly with ASE on windows due to
>     Linux oriented os.system calls in
>     https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/io/pov.py
>     (povray ... > /dev/null, etc.).
>     Instead you can create the pov/ini povray files with an ASE python
>     script and then open the pov file with povray.
>
>     Another problem you may encounter is when using ase.lattice module.
>     For some reasons the
>     https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/lattice/spacegroup/spacegroup.dat
>     is not copied
>     during the msi installation of ASE to
>     C:\Python27\LIb\site-packages\ase\lattice\spacegroup.
>     You need to download this file manually.
>
>     Best regards,
>
>     Marcin
>>
>>     Thanks,
>>     Zahid
>>
>>     On Tue, Nov 4, 2014 at 11:52 AM, Zahid Hasan
>>     <missionpagla at gmail.com <mailto:missionpagla at gmail.com>> wrote:
>>
>>         I will request to just upload seperate windows msi
>>         installers, which are compatible with each other and updated.
>>
>>         On Tue, Nov 4, 2014 at 11:48 AM, Zahid Hasan
>>         <missionpagla at gmail.com <mailto:missionpagla at gmail.com>> wrote:
>>
>>             I have deinstalled the ASE and installed the GPAW
>>             installer with ASE inside. But unfortunately the test
>>             scripts do not work. It works only when the seperate ASE
>>             installation is existing. Even after the GPAW test run it
>>             shows runtime error, although it delivers some results!!
>>
>>             On Tue, Nov 4, 2014 at 11:35 AM, Marcin Dulak
>>             <Marcin.Dulak at fysik.dtu.dk
>>             <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>>
>>                 Hi,
>>
>>                 yes, GPAW installer includes ASE.
>>
>>                 Best regards,
>>
>>                 Marcin
>>
>>
>>                 On 11/04/2014 10:59 AM, Zahid Hasan wrote:
>>
>>                     The installer includes also the latest ASE
>>
>>
>>
>>
>>
>>
>>
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>
>
>
>
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