import ATK commnad

[zzhang]

I got the following error and the first few lines of the py script is as follows. How do I define the path correctly so that atk finds the ATK module?

Thanks,
Zhiyong

import ATK
from ATK.KohnSham import *

# Define the unit cell
unit_cell = [
        [ 8.6514     ,   0.,  0.        ],
        [ 4.3257     ,   7.4922,   0.        ],
        [  0.        ,   0.        ,  59.39]
              ]*Angstrom

elementList = []
coordinatesList = []

+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 11.2.1 [Build 3053]                                        |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "xyztovnl.py", line 1, in <module>
    import ATK
ImportError: No module named ATK

[Anders Blom]

Good news is you don't need to import any modules in ATK 11.2. Bad news is that the changes made in going from 2008.10 to 11.2 (10.8 originally) mean most old scripts will require some minor changes (in some cases major changes) in order to function with the new Python interface. Moreover, on the positive side, you can import XYZ files directly in ATK:

Code: python

config = nlread('file.xyz')[0]

will make "config" a molecule with the relevant elements and coordinates, which can then be further manipulated (you can just extract the coordinates and elements using the methods "config.cartesianCoordinates()" and "config.elements()").