NWChemEx / SimDE

Software development kit for the NWChemEx Community.
https://nwchemex.github.io/SimDE/
Apache License 2.0
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Provisional Derivative Property Types #142

Closed jwaldrop107 closed 5 months ago

jwaldrop107 commented 6 months ago

Description Introduces typedefs for gradients and hessians where the TensorType is std::vector<double>, primarily so that they can be exposed in Python. The new property types are added in a the namespace provisional to indicate that they aren't the intended final versions of those definitions.

ryanmrichard commented 6 months ago

@jwaldrop107 take a look at the changes. They should be largely consistent with what you had except:

jwaldrop107 commented 5 months ago

🚀 [bumpr] Bumped! New version:v0.0.32 Changes:v0.0.31...v0.0.32