Attachment 'vmd_input.py'

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   1 from ASE import Atom,ListOfAtoms
   2 from Dacapo import Dacapo
   3 from ASE.Trajectories import NetCDFTrajectory
   4 import os
   5 
   6 inputfile='trajinputfile'
   7 traj= NetCDFTrajectory(inputfile)
   8 atoms=traj.GetListOfAtoms()
   9 unitcell=[]
  10 atoms.SetUnitCell(unitcell,fix=True)
  11 calc=Dacapo(your settings)
  12 atoms.SetCalculator(calc)
  13 atoms.GetPotentialEnergy()

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  • [get | view] (2006-02-02 11:56:04, 0.4 KB) [[attachment:Al111.py]]
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  • [get | view] (2006-02-13 15:20:54, 0.4 KB) [[attachment:atomplot.py]]
  • [get | view] (2006-02-13 15:23:50, 1.0 KB) [[attachment:densitydiff.py]]
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  • [get | view] (2006-02-21 14:56:31, 0.3 KB) [[attachment:vmd_input.py]]
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