Workshops wrapping up - BP should be returning to coding work
Likely releases in the next few months
Manager/Queue status
4 submissions error cycling – A few thousand optimizations remaining, pretty significant resources needed
Currently compute is only active at UCI
4 docker images to choose from – Ones with everything, one specialized for MM, one for ML/ANI
DD – JC says that Lilac issues have resolved.
User questions
BP – Will we be affected by dockerhub rate limiting?
DD – We’ll look into whether we’re on this scale.
BP – Let me know if/when I can remove images from MolSSI dockerhub
HJ – Looked at JH’s idea of regenerating wavefunciton from output of QCEngine – Function needs density instead of … For this version of psi4, we can only get wavefunctions as orbitals and eigenvalues. I wanted to see if they would let us regenerate same ESP on the same grid points. But there wasn’t a way to copy psi4 vectors to different wavefunctions. There’s a function that works with density, but I couldn’t find one to work with wavefunction.
BP – In theory this should work.
HJ – Agree, but I couldn’t find a function. Should I be looking for a different function name?
We should try:
Deepcopy
Code Block
import copy
new_obj = copy.ceepcopy(old_obj)
Copy constructor (may be slightly different behavior from deepcopy)
Code Block
new_obj = type(old_obj)(old_obj)
DD – Disaccharide set?
DC – What more needs to be done?
DD+JH – We need to add constraints
DC – I can add the constraints
DD – Once DC adds constraints, we’ll replace existing tarball.
JW – Be aware that Pavan will be joining in the next few weeks.
JW – Sage release planned for late 2020 or early 2021 – Will have large QM data sprint 1-3 months before release
DD – Looking for feedback as we prepare submission documentation – “so you want to submit a dataset?” type stuff