[ase-users] Import Jacapo Calculator

[Marcin Dulak]

Hi,

On 09/16/12 17:22, Hesam wrote:
> Many Thanks Marcin,
>
> I have installed scientific python on windows. However when I try 
> to import ase.calculators.jacapo I get the following error:
>
> >>> import ase.calculators.jacapo
> Traceback (most recent call last):
>   File "<stdin>", line 1, in <module>
>   File 
> "C:\Python27\lib\site-packages\ase\calculators\jacapo\__init__.py", 
> line 16, in <module>
>     from jacapo import *
>   File 
> "C:\Python27\lib\site-packages\ase\calculators\jacapo\jacapo.py", line 
> 20, in <module>
>     from Scientific.IO.NetCDF import NetCDFFile as netCDF
>   File "C:\Python27\lib\site-packages\Scientific\IO\NetCDF.py", line 
> 169, in <module>
>     from Scientific_netcdf import *
> ImportError: DLL load failed: %1 is not a valid Win32 application.
i doubt you will be able to compile dacapo on windows, so the effort of 
making
ScientificPython to work on windows is probably not worth it.
Moreover, even the ASE itself is not fully functional on windows.

Marcin

>
> Is there any package with all libraries in it? Since I installed 
> pythonxy and I thought it contains all the libraries.
>
> Thanks
> Hesam
>
> On Sun, Sep 16, 2012 at 5:33 AM, Marcin Dulak 
> <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>
>     On 09/16/12 03:58, Hesam wrote:
>>     Hi,
>>
>     yes, you need ScientificPython version at least 2.8 with netcdf
>     support.
>     On ubuntu:
>     sudo apt-get install python-scientific
>
>     Marcin
>
>>     When I want to import from jacapo calculator I got the error that
>>     it couldn't find Scientific module.
>>     Where is that module? Do I need to install some other package?
>>
>>     >>> from ase.calculators.jacapo import *
>>
>>     Traceback (most recent call last):
>>       File "<pyshell#8>", line 1, in <module>
>>         from ase.calculators.jacapo import *
>>       File
>>     "C:\Python27\lib\site-packages\ase\calculators\jacapo\__init__.py",
>>     line 1, in <module>
>>         import Scientific
>>     ImportError: No module named Scientific
>>
>>     I can successfully import ase itself but when I try to import
>>     from jacapo I get the error.
>>     Thanks
>
>
>     -- 
>     ***********************************
>       
>     Marcin Dulak
>     Technical University of Denmark
>     Department of Physics
>     Building 307, Room 229
>     DK-2800 Kongens Lyngby
>     Denmark
>     Tel.:(+45) 4525 3157  <tel:%28%2B45%29%204525%203157>
>     Fax.:(+45) 4593 2399  <tel:%28%2B45%29%204593%202399>
>     email:Marcin.Dulak at fysik.dtu.dk  <mailto:Marcin.Dulak at fysik.dtu.dk>
>
>     ***********************************
>
>


-- 
***********************************
  
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

***********************************

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