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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

enable Geom Opt tests #330

Closed PythonFZ closed 1 month ago

M-R-Schaefer commented 1 month ago

I did reenable them in Nico's orca fix PR. The problem was the EMT calc and swapping it with LJ made it work.