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Add PySCF grid levels to AtomicGridSizeDefault values#194
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awvwgk wants to merge 2 commits into
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Can do, but I mainly care about the grid sizes here. Does GauXC already implement the same pruning scheme as used in PySCF or does this need to be implemented separately first? |
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For reproducing PySCF grids in GauXC it would great to have them available as part of the
AtomicGridSizeDefaultenumerator.