Skip to end of metadata
Go to start of metadata
You are viewing an old version of this page. View the current version.
Compare with Current
View Page History
Version 1
Next »
Participants
Goals
Updates from MolSSI - Public QCArchive
User questions / issues, new submissions
Infrastructure needs / advances
Discussion topics
Item | Presenter | Notes |
---|
MolSSI - Public QCArchive | Ben | Development on next branch will slow over next 6 months Portal release probably needed soon Working on the renewal; thank you for everyone who added a blurb for how QCArchive enabled new science JW: MolSSI educational resources in particular are another area of high value for this community, and OpenFF in particular
|
User questions / issues
|
| DD: Simon, anything you need for industry benchmark dataset? SB: no, I think these are just bugs on the toolkit side; nothing needed at this time on the QC* side JW: toolkit behaves differently depending on when it sees mapped smiles vs. unmapped smiles TG: noticed that the server availability appears to have decreased over the last few months; appears down for 10 - 20 minutes BP: the public Fractal Server? TG: yes, next time I get a ‘connection refused’ will reach out to see if we have corresponding activity in the public server logs
DD: Gen3 torsion set, technically ready to go DD: Gen3 Opt set in preparation by Hyesu; where does this fit in priority? JW: connectivity filter
|
| | |
Action items
Decisions
Add Comment