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NWChemEx / SimDE

Software development kit for the NWChemEx Community.
https://nwchemex.github.io/SimDE/
Apache License 2.0
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Derivative 1.0 #141

Closed ryanmrichard closed 6 months ago

ryanmrichard commented 6 months ago

Is this pull request associated with an issue(s)? No

Description This PR moves the Derivative PT from experimental to production and documents it. To avoid the fact that TensorWrapper isn't ready we have templated the PT on the return type. In the future, we may opt to default this template type parameter.

TODOs Assuming this passes, none, if it doesn't @jwaldrop107 will have to take over because I have to run to the airport...

jwaldrop107 commented 6 months ago

🚀 [bumpr] Bumped! New version:v0.0.31 Changes:v0.0.30...v0.0.31