Optimization Tutorial Error

Summary:

Error when using OPTIMIZE-lattice.py

Optimization Tutorial Error

Michael (guest) 03 Jul 2013 16:45

So far, I haven't had any problems on the calculation side of exciting, but in the "General Lattice Optimization" tutorial, I'm getting the error

…Oops sh: 1: sgroup: not found

after I enter the name of the input file when I use OPTIMIZE-lattice.py. Any ideas as to what I might be doing wrong? I copied the .xml file exactly for this exercise, and other calculations are still working just fine.

Michael (guest) 03 Jul 2013 21:07

Actually, after trying to verify that I had Python installed properly, I'm now getting

Traceback (most recent call last):
File "~/…/exciting-tutorial/exciting/excitingscripts/OPTIMIZE-setup.py", line 26, in <module>
import numpy as np
ImportError: No module named numpy

I have Python 2.6.8 installed, and I can clearly see numpy.rst.

PasqualePavone 04 Jul 2013 08:25

Dear Michael,

in order to execute the tutorial scripts in General lattice optimization, you need the sgroup tool, which should be downloaded and installed. The code sgroup is a utility which allows to determine the space group and symmetry operations of a crystal structure.

• Tool name: sgroup
• Authors: B.Z. Yanchitsky, A.N. Timoshevskii
• Website: http://cpc.cs.qub.ac.uk/summaries/adon
• Download sgroup here (open the link, push the Download botton, and save the file containg the sgroup package)

After the download, you will get a tar.gz file, go to the directory where you saved this file and execute the following commands.

$ tar xfvp DownloadedFile.tar.gz
$ cd SpaceGroups
$ make
$ cp sgroup $EXCITINGSCRIPTS

Now, you have everything you need for starting and performing the general lattice optimization.

As concerns numpy, it seems to be strange if you cannot find it. Check again your installation of python and of numpy. More information about numpy can be find at http://www.numpy.org/.

Yours sincerely,

Pasquale Pavone
(exciting team)

Michael (guest) 04 Jul 2013 11:22

Dear Pasquale,

Thank you for the clear instructions on sgroup.

Numpy.rst is on my system, and I've even tried "import numpy" in the command line, which produces "numpy" in the tutorial folder I'm working in. Even with this, I'm still getting the error from OPTIMIZE-setup.py that there is no module named numpy.

"sudo apt-get install python-numpy" also recognizes that numpy is already installed (and the "newest version").