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#1 2016-03-04 18:45:56

akovacs
Member
Registered: 2016-03-03
Posts: 4

bug in grid2cube.py ??

Hi,

Does the grid2cube.py script work?
I created the grid file with GRID_IT in a RASSCF calculation, and at converting I get the error message, no output is produced.
As I am not familiar with python, I have no idea what the message means:

./grid2cube.py PuO2OH2.grid PuO2OH2.cube
Traceback (most recent call last):
  File "./grid2cube.py", line 75, in <module>
    import struct, numpy
ImportError: No module named numpy

Thanks in advance,
Attila

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#2 2016-03-05 08:34:25

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 558

Re: bug in grid2cube.py ??

There is no guarantee grid2cube will work, but the problem you showed is not a bug, it is simply telling you that you need to install some additional module (numpy) for the script to work. How to install numpy depends on your operating system and your python implementation. It may be as simple as typing "apt-get install python-numpy" in a terminal, or finding numpy in a package manager.

Another option would be compiling the Fortran version (the .F90 file), which should have the same functionality.

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