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PortalClient Training
BP will link slides here
PB – Are we still splitting dispersion calculation from functional?
BP – Good question. It’s all together in the new version. So if you’re running a lot of different functionals with dispersion correction, it may make sense to add a new specification for the dispersion correction.
PB – Can we access the new datasets in the new server?
BP – Yes, the new hardware is running a copy of the old server and the new server, and you can use either the old or new client to access it. We also have an ML version - Splitting out the old OpenFF instance, now have an OpenFF instance, a MolSSI instance, and an ML instance.
DD – And to emphasize - We should only be submitting using the NEW client to the NEW server, right?
BP – yes
Tutorial
For copy and paste: mamba create -n qcportal-tutorial -c qcarchive/label/next -c conda-forge qcportal nglview jupyter
View file name record_basics.ipynb View file name submission_basics.ipynb View file name torsiondrive.ipynb View file name dataset_submission.ipynb View file name dataset_basics.ipynb View file name ml_dataset.ipynb
MolSSI QCArchive user group
user questions / issues / feature request
server instance statuses
QCArchive Legacy
QCArchive OpenFF
currently retains everything from Legacy
QCArchive ML
QCArchive Validation
compute resources statuses
call for new users
trainings
upcoming PortalClient trainings
upcoming compute manager trainings
deployed stack versions:
QCArchive Legacy
0.15.8.1
QCArchive OpenFF
0.50.0b11
QCArchive ML
0.50.0b12
QCArchive Validation
0.50.0b12
New datasets
SPICE 2.0
OpenFF Optimization Diverse Fragments with Iodine (w/ ESPs)
OpenFF Optimization Hypervalent Sulfurs (w/ ESPs)
OpenFF DNA
Updates from stakeholders
OpenFF
Genentech
MolSSI
QCFractal development : sprint begins …
QCFractal v0.50.0 - imminent
v0.70.0 milestone:
Additional business
MolSSI QCArchive Working Group start date: 8/29
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