CP2K Open Source Molecular Dynamics

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tools:pwtools

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tools:pwtools [2018/03/06 23:13] – [Pwtools for pre- and postprocessing] fix typo 92.224.51.3tools:pwtools [2020/08/21 10:15] (current) – external edit 127.0.0.1
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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. 
 +
 +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]]'s [[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.1520377996.txt.gz · Last modified: (external edit)