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Build # 8298653440

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Commit Message

single point calcjob  (#84)

add singlepoint calcuations for aiida and model management
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Co-authored-by: Alin Marin Elena <alin@elena.re>
Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

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