...
- Trevor Gokey will submit the new constrained peptide fragments from JH
- Trevor Gokey will submit the theory benchmarking sets from HJ
- Trevor Gokey will submit the new ANI2 spec to the ligand fragment dataset
- Trevor Gokey will submit the BCC refit dataset from SB (wait for JH feedback)
- Trevor Gokey will review the new index PR
- Trevor Gokey will review the AT pin issue
- Simon Boothroyd will add a directory of SDF files serialized from OpenFF molecules for the OpenFF BCC Refit submission, tar+gz compressed
- David Dotson will reset the name of the unconstrained protein fragments dataset for consistency with the constrained version
- Joshua Horton will create supplemental compute for benchmark ligands using ANI, ANI1cxx
- David Dotson will develop John’s PEPCONF OptimizationDataset submission using Trevor’s PhAlkEthOH pipeline
- Joshua Horton will check if “everything” wavefunction support in latest OSX conda package for psi4
- Ben Pritchard will increase HTTP body limit beyond 175MB; observe if this reduces frequency of issues with large results from managers
- Joshua Horton will finish adding PCM support for QCSubmit
...