stfc / aiida-mlip

machine learning interatomic potentials aiida plugin
https://stfc.github.io/aiida-mlip/
BSD 3-Clause "New" or "Revised" License
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change default inputs #114

Open federicazanca opened 2 months ago

federicazanca commented 2 months ago
          I'll write something in the documentation to exaplain how it works at the moment and open another issue to fix some things with the output in the future

_Originally posted by @federicazanca in https://github.com/stfc/aiida-mlip/pull/104#discussion_r1576439705_

federicazanca commented 2 months ago

some things need changing in the inputs for the calculations: