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zincware / IPSuite

Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
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CP2KSinglePoint #292

Open PythonFZ opened 6 months ago

PythonFZ commented 6 months ago

support non-periodic systems. This does not work:

water = ips.nodes.SmilesToAtoms("O")
cp2k = ips.nodes.CP2KSinglePoint(data=water.atoms)