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

[Marcin Dulak]

On 11/06/2014 07:14 PM, Zahid Hasan wrote:
> Dear all,
> if I want to run the basin hopping algorithm with bh.run(-,-,-,), what 
> are the three arguments I have to supply?
please follow a python tutorial about using the help function: 
http://www.youtube.com/watch?v=E2D3S9U4xxE
and then:
 >>> from ase.optimize.basin import BasinHopping
 >>> help(BasinHopping.run)

Best regards,

Marcin
>
> Thanks,
> Zahid
>
> On Thu, Nov 6, 2014 at 3:35 PM, Zahid Hasan <missionpagla at gmail.com 
> <mailto:missionpagla at gmail.com>> wrote:
>
>     If I save the result file in .pdb format with the commands
>
>     dyn = QuasiNewton(slab, trajectory='N2Cu.pdb')
>
>     is it possible to open the file and see the results in VMD?
>
>
>     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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