...
- David Dotson will re-roll PEPCONF with
reset=True
,coordsys='dlc'
. - David Dotson will pin gau2grid=2.0.3 on prod envs
- Trevor Gokey will investigate possible SCF parameters to reduce SCF convergence error frequency
- Joshua Horton will cut new QCSubmit release
- Joshua Horton will provide Trevor Gokey with a code snippet for adding conformations to an already-submitted dataset in a reasonable way
- Joshua Horton will lay out issues, coordinate efforts, for implementing STANDARDSv3 in QCSubmit, qca-dataset-submission (DD will assist)
- Joshua Horton will locally test out enforced c1 symmetry in
psi4
; determine if it works as expected - David Dotson will raise issue on wavefunction reconstruction in QCElemental
...