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--- tools:pwtools [2016/03/15 14:22] – add link to documentation 46.189.32.222
+++ tools:pwtools [2019/05/24 11:02] – Mention new ASE dcd parser 178.249.30.50
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 ====== Pwtools for pre- and postprocessing ======
-The pwtools package, written by Steve Schmerler, is a Python package for pre- and postprocessing of atomic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It has tools extending numpy/scipy and a set of powerful parsers and data types for storing calculation data in a code-agnositc manner, thereby enabling easy comparison and interchange of results from different codes.
+The pwtools package, written by Steve Schmerler, is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It has tools extending numpy/scipy and a set of powerful parsers and data types for storing calculation data in a code-agnositc manner, thereby enabling easy comparison and interchange of results from different codes.
 The project is hosted at https://github.com/elcorto/pwtools. Documentation can be found at http://elcorto.github.io/pwtools
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 </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.
+[[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!]]