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stfc / janus-core

Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
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NaNs in SinglePoint CLI output file #182

Closed ElliottKasoar closed 2 months ago

ElliottKasoar commented 2 months ago

If I run janus singlepoint --struct tests/data/benzene.xyz --arch mace_mp the output file contains

stress="-inf -inf nan -inf -inf nan nan nan nan"

suggesting the data is not entirely being cleaned up.

On the Python side, it doesn't seem to be stored in the struct.info or results dictionaries, but NaNs are still present in struct.calc.results, so I suspect that is the source.

alinelena commented 2 months ago

odd I thought I cleaned it