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tools:pwtools [2019/05/24 11:02] – Mention new ASE dcd parser 178.249.30.50tools:pwtools [2019/05/24 11:19] – Update ASE+dcd section 178.249.30.50
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 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.  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. 
  
-[[https://wiki.fysik.dtu.dk/ase/index.html|ASE]] has a [[https://gitlab.com/ase/ase/blob/master/ase/io/cp2k.py|new dcd parser for CP2K files]] which is largely based on pwtools' implementation. [[https://gitlab.com/ase/ase/merge_requests/1109|Thanks!]]+The [[https://github.com/elcorto/pwtools/blob/master/pwtools/dcd.py|dcd parser code]] is now part of [[https://wiki.fysik.dtu.dk/ase/index.html|ASE]]'[[https://gitlab.com/ase/ase/blob/master/ase/io/cp2k.py|dcd reader for CP2K 
 +files]]. [[https://gitlab.com/ase/ase/merge_requests/1109|Thanks!]] 
tools/pwtools.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1