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tools:pwtools [2018/03/06 23:13] – [Pwtools for pre- and postprocessing] fix typo 92.224.51.3tools:pwtools [2019/05/24 11:02] – Mention new ASE dcd parser 178.249.30.50
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 </code> </code>
 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!]]
tools/pwtools.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1