Implement analysis without ORCA tarball (only model predictions)#64
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lohedges merged 1 commit intochemle:mainfrom Sep 26, 2025
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Thanks for this. Ignore the CI failures, since |
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Currently emle-analyze requires ORCA tarball, which is inconvenient when one wants to only get the model predictions, without comparing to reference QM data. This PR allows running emle-analyze only with the models, qm.xyz and pc.xyz. When running without a tarball, total QM charge must also be provided, since before it was inferred from the reference MBIS charges.