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- Joshua Horton will prepare an experimental supplemental compute submission for benchmark ligands
- ANI1, ANI1cxx added to ligand benchmark
- A
maxiter=3000ANI2xv2 spec added to ligand benchmark - David Dotson will verify that geomeTRIC’s handling of QCEngine isn’t creating multiple harness instances of e.g.
TorchANIHarnesswhen making compute calls - Ben Pritchard will implement and execute a scrubber to fix missing TorsionDrive minimum energy references
- Trevor Gokey will discuss with David Mobley the blocking problem for wavefunction reconstitution in QCArchive; in particular, roundtripping on wavefunction data shoved into QCSchema by psi4 should be implemented in psi4, but this expertise may be specific to Lori Burns; need a way to unblock and prioritize this work with subject-matter expert
- David Dotson will continue to debug one-shot TorsionDrive script in consultation with Trevor, Josh, Ben
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