CP2K Open Source Molecular Dynamics

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tools:pwtools [2015/06/02 12:32] – oschuetttools:pwtools [2015/06/05 06:37] – Change read_dcd_data_py -> read_dcd_data to reflect changes in pwtools (commit 71233060e1f171290acaa1ce23a82d4edd8c6535) 78.53.86.6
Line 10: Line 10:
     $ python     $ python
     >>> from pwtools import dcd     >>> from pwtools import dcd
-    >>> cc,co = dcd.read_dcd_data_py('cp2k.dcd')+    >>> cc,co = dcd.read_dcd_data('cp2k.dcd')
 </code> </code>
 Afterwards ''cc'' will conatain the unit cell parameters and for each step (a,b,c,alpha,beta,gamma), and ''co'' will contain the Cartesian coordinates in Angstrom.  Afterwards ''cc'' will conatain the unit cell parameters and for each step (a,b,c,alpha,beta,gamma), and ''co'' will contain the Cartesian coordinates in Angstrom. 
tools/pwtools.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1