[ase-users] Jacapo Error IOError: [Errno 2]

[Rohan Dhall]

Hi,
      Thanks for the script. When I run the test stript jacapo.py, I get :
Found ScientificPython version :2.8
No Dacapo Fortran executable (dacapo.run) found. Check your path settings.

Rohan

On Mon, Sep 19, 2011 at 1:20 AM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:

> Hi,
>
> are you able to run the simple jacapo example (the one run during ase
> tests):
> https://trac.fysik.dtu.dk/**projects/ase/browser/trunk/**
> ase/test/jacapo.py<https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/jacapo.py>
> Which ase version do you run?
> I have just tested that the first example (three jobs) from
> http://gilgamesh.cheme.cmu.**edu/doc/software/jacapo/2-**
> bulk/2.5-band-structure/2.5.0-**band-structure.html<http://gilgamesh.cheme.cmu.edu/doc/software/jacapo/2-bulk/2.5-band-structure/2.5.0-band-structure.html>
> run fine with python 2.4.3 and ase-3.5.1.2175.
> What about those?
>
> Best regards,
>
> Marcin
>
>
> Rohan Dhall wrote:
>
>> Hi,
>>    I am trying to run a basic band structure calculation script on Jacapo
>> and I keep getting the included error. I saw a thread talking about a
>> similar problem online, but there seemed to be no solution. If anyone knows
>> how I can fix this, please let me know.
>>
>> Traceback (most recent call last):
>>  File "graphene2.py", line 48, in <module>
>>    energy = graphene.get_potential_energy(**)
>>  File "/usr/local/lib/python2.7/**dist-packages/ase/atoms.py", line 494,
>> in get_potential_energy
>>    return self.calc.get_potential_**energy(self)
>>  File "/usr/local/lib/python2.7/**dist-packages/ase/calculators/**jacapo/jacapo.py",
>> line 2180, in get_potential_energy
>>    self.calculate()
>>  File "/usr/local/lib/python2.7/**dist-packages/ase/calculators/**jacapo/jacapo.py",
>> line 2661, in calculate
>>    f = open(txt, 'r')
>> IOError: [Errno 2] No such file or directory: 'graphene2.txt'
>>
>>
>
> --
> *************************************
>
> 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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