Re-enables DFT #24
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Re-enables DFT #24
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jwaldrop107
previously approved these changes
May 22, 2025
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r2g finally |
jwaldrop107
approved these changes
May 22, 2025
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Description
This PR re-enables the interface to GauXC.
IMHO, the PR has quite a bit of tech debt surrounding actually enabling the calculation (take a look at the SCFDriver test to see how nasty it is to actually run DFT). My plan is to start tackling some of this tech debt in future PRs.
TODOs