User Tools

Site Tools


tools:pwtools

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
tools:pwtools [2019/05/24 11:02]
178.249.30.50 Mention new ASE dcd parser
tools:pwtools [2019/05/24 11:19] (current)
178.249.30.50 Update ASE+dcd section
Line 14: Line 14:
 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]]'​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.txt · Last modified: 2019/05/24 11:19 by 178.249.30.50