CP2K now officially supported by ASE
Ole Schütt
o... at schuett.name
Tue Jun 16 11:28:07 UTC 2015
Hi Everybody,
I'm happy to announce that CP2K is now officially supported by the Atomic
Simulation Environment (ASE).
ASE is a popular open framework for doing atomistic simulations with Python.
Running a CP2K calculation with ASE can be as simple as this:
calc = CP2K()
h20 = molecule('H2O', calculator=calc)
h20.center(vacuum=2.0)
print h20.get_potential_energy()
To learn more have a look at the ASE website: https://wiki.fysik.dtu.dk/ase/
-Ole
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