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tools:ase [2015/09/17 07:10] oschuetttools:ase [2017/03/03 16:33] oschuett
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 $ python $ python
 >>> from ase.calculators.cp2k import CP2K >>> from ase.calculators.cp2k import CP2K
->>> from ase.structure import molecule+>>> from ase.build import molecule
 >>> calc = CP2K() >>> calc = CP2K()
 >>> atoms = molecule('H2O', calculator=calc) >>> atoms = molecule('H2O', calculator=calc)
tools/ase.txt · Last modified: 2021/01/19 11:49 by oschuett