Improve tests #195
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Improve tests #195
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Co-authored-by: Philip Loche <[email protected]>
Co-authored-by: Philip Loche <[email protected]>
* Write train output to hydra's output directory * Added evaluation function * Add usage example for cli interface * update train cli * Disable MacOS tests * Add cli skeleton for exporter --------- Co-authored-by: frostedoyster <[email protected]>
* Add gradient calculator * Temporary losses * Forces and stresses * Support multiple model outputs in SOAP-BPNN
--------- Co-authored-by: Luthaf <[email protected]>
Single letter spelling error.
* Make it clear upon logging that errors are always virial errors (and not stress) * Weight energies and virials by default, with an option to turn it off * Add (per atom) in logs if quantities are returned per-atom * Reduce code repetition
…n modules (#55) --------- Co-authored-by: frostedoyster <[email protected]> Co-authored-by: Filippo Bigi <[email protected]>
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Co-authored-by: Filippo Bigi <[email protected]>
--------- Co-authored-by: Philip Loche <[email protected]>
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📚 Documentation preview 📚: https://metatensor-models--195.org.readthedocs.build/en/195/