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zincware / IPSuite

Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
18 stars 10 forks source link

CP2K without PBC #303

Closed PythonFZ closed 1 month ago

PythonFZ commented 3 months ago

TODO: add cell vectors to Smiles2Atoms but set pbc to false so that the CP2k calculator can work with them - or generate cell vectors in the CP2k calculator.

M-R-Schaefer commented 2 months ago

CP2K needs cell vectors regardless. I think you can overwrite the PBCs in the input file. It needs to be heavily adapted for gas phase calculations anyway.