Differences

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--- tools:pwtools [2015/06/02 12:31] – created oschuett
+++ tools:pwtools [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
 ====== 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 is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
+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://bitbucket.org/elcorto/pwtools
+The project is hosted at https://github.com/elcorto/pwtools. Documentation can be found at http://elcorto.github.io/pwtools
 ===== Example =====
+This is how one can easily read in a dcd trajectory that was written by CP2K:
 <code python>
     $ python
     >>> from pwtools import dcd
-    >>> cc,co = dcd.read_dcd_data_py('cp2k.dcd')
+    >>> cc,co = dcd.read_dcd_data('cp2k.dcd')
 </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.
+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!]]