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changes.mady.by.user Joshua Horton

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  •  Joshua Horton will prepare an experimental supplemental compute submission for benchmark ligands
    •  ANI1, ANI1cxx added to ligand benchmark
    •  A maxiter=3000 ANI2xv2 spec added to ligand benchmark
  •  David Dotson will verify that geomeTRIC’s handling of QCEngine isn’t creating multiple harness instances of e.g. TorchANIHarness when 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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