[feature] save magnetisation in JSON output

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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[feature] save magnetisation in JSON output #965

Closed toxa81 closed 4 months ago

toxa81 commented 4 months ago

Save magnetic moments in the JSON output. All reference files were regenerated with the new version. Total energies were checked to match the previous values.