[ase-users] Import Jacapo Calculator

[Hesam]

Thanks Marcin for the help.

I installed the python scientific on Ubuntu and now I can import the jacapo
successfully but I can't use the jacapo calculator and get an error. i.e.
when I want to run

*for x in np.linspace (0.95 , 1.05 , 5):
  silicon.set_cell (cell * x, scale_atoms =True)
  calc = Jacapo (pw =250 ,xc='PBE', nbands =30 , ft =0.1 , kpts =(4 ,4 ,4))*

I get the following error:

*hesam at hesam-VirtualBox:~$ python Test_Jacapo.py
Traceback (most recent call last):
  File "Test_Jacapo.py", line 15, in <module>
    silicon.get_potential_energy ()
  File "/usr/lib/python2.7/dist-packages/ase/atoms.py", line 548, in
get_potential_energy
    return self._calc.get_potential_energy(self)
  File "/usr/lib/python2.7/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2307, in get_potential_energy
    self.calculate()
  File "/usr/lib/python2.7/dist-packages/ase/calculators/jacapo/jacapo.py",
line 2818, in calculate
    f = open(txt, 'r')
IOError: [Errno 2] No such file or directory: 'out.txt'

Thanks
Hesam
*
On Sun, Sep 16, 2012 at 11:37 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:

>  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>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
>> Fax.: (+45) 4593 2399
>> email: 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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