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

[Marcin Dulak]

Hi,

what kind of operating system are you running?
If it's ubuntu, dacapo can be installed as described here: 
https://listserv.fysik.dtu.dk/pipermail/ase-users/2011-August/001159.html
and on other systems: 
https://wiki.fysik.dtu.dk/dacapo/Installation#opteron-gfortran-compiler
When dacapo executables are built, please use example dacapo.run script 
from:
https://svn.fysik.dtu.dk/projects/ase/trunk/ase/calculators/jacapo/tools/dacapo.run
You need to place this script in your PATH and set DACAPOEXE_SERIAL and 
DACAPOEXE_PARALLEL variables, for example (assumes bash):
mkdir ~/bin&& cd ~/bin
wget 
https://svn.fysik.dtu.dk/projects/ase/trunk/ase/calculators/jacapo/tools/dacapo.run
export PATH=~/bin:${PATH}
export DACAPOEXE_SERIAL=path_to_dacapo_serial_executable
export DACAPOEXE_PARALLEL=path_to_dacapo_parallel_executable

Best regards,

Marcin

Rohan Dhall wrote:
> 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 <mailto: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
>     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
>     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 <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

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