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- David Dotson will add units to energies in SDF files exported from compute
- David Hahn will experiment with minimally-ambiguous ways to output SDFs with metrics relative to QM results
- Jeffrey Wagner will error handling destination options to the validate command, subsequent workflow commands pre-compute
- Jeffrey Wagner will squelch loud warnings from toolkit, RDKit, still ensure errors raised and reported in error log
- David Dotson will create a slack channel for support, e.g.
benchmarks-support, with clear indication that all information shared is public and error messages should be posted with care - David Hahn will share PDB submission of 6000 conformers via GDrive as tarball for consumption by Jeff, David, Josh
- David Dotson will set dzvp as QM basis for Season 1
- David Dotson will ensure it is possible to compute other QM specs relatively easily from CLI
- David Dotson will review David Hahn’s analysis PR; clear for merge at David H’s discretion