User Tools

Site Tools


tools:pwtools

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
tools:pwtools [2015/06/05 06:37] – Change read_dcd_data_py -> read_dcd_data to reflect changes in pwtools (commit 71233060e1f171290acaa1ce23a82d4edd8c6535) 78.53.86.6tools:pwtools [2015/06/05 11:47] oschuett
Line 12: Line 12:
     >>> cc,co = dcd.read_dcd_data('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 contain the unit cell parameters 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