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- Jeffrey Wagner will add in dataset appending approach for validation, conformer generation
- Jeffrey Wagner will add conformer generation changes to parallel PR, merge
- David Hahn will implement tail parameters analysis
- David Hahn will refine plots to leave out reference method (always 0)
- David Hahn will ensure analysis can handle cases where QM conformers present, but not corresponding MM conformers
- Joshua Horton will track down smirnoff99Frosst validation issue on Linux; ensure we can use it for calculations
- Joshua Horton will add index dropping fix to QCSubmit
- David Dotson will add consistency between
optimize executeandoptimize execute-from-servercommands - David Dotson will add server completion to
optimize execute-from-server - David Dotson will add RDKit squelching to
optimize submit-molecules; will add output indicating molecule being processed tosubmit-molecules
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