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MolarVerse / PQAnalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations
https://molarverse.github.io/PQAnalysis/
MIT License
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Nep needs uppercase atom names #22

Closed benjibre closed 5 months ago

benjibre commented 5 months ago

Since nep needs uppercased atom names build_nep_traj should generate output including the atomnames as their uppercase version.

To Reproduce Run nep with test.xyz and train.xyz files with unchanged output files from build_nep_traj. Generates an input error when trying to read train.xyz

97gamjak commented 5 months ago

Should work now could you please test it

benjibre commented 5 months ago

It is fixed thank you!