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

[Zahid Hasan]

Dear all,
if I want to run the basin hopping algorithm with bh.run(-,-,-,), what are
the three arguments I have to supply?

Thanks,
Zahid

On Thu, Nov 6, 2014 at 3:35 PM, Zahid Hasan <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>
> 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>
>> 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>
>>> 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> 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
>>>>>>
>>>>>
>>>>>
>>>>
>>>
>>
>>
>> _______________________________________________
>> ase-users mailing listase-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>>
>>
>
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