Participants
Goals
DD : increase frequency of meeting to once weekly?
PE : remaining questions on submission, execution in the context of SPICE
SPICE v1.x was submitted and managed via openforcefield/qca-dataset-submission; how should future iterations of SPICE be submitted/managed?
input for each dataset is defined by an HDF5 file; where does the code exist to parse this?
how do we specify spin multiplicity for each molecule in Psi4? This information is not included in the input HDF5 file we used
what is the preferred route for re-running known bad calculations?
previously it was to create a new version of the same dataset with entries translated by >1bohr for each bad record; is this still recommended?
is there a way to set constraints to restrict Psi4 version to execute with?
what must I do to set up a worker on a cluster for running calculations? Documentation for this (https://molssi.github.io/QCFractal/admin_guide/managers/setup.html ) is currently empty
the code reviewed in the
PortalClienttutorial is not in themainbranch of the repository; is it actually ready to use?
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
Chodera Lab / ASAP Discovery
MolSSI
QCFractal development : sprint begins …
QCFractal v0.50.0 - imminent
v0.70.0 milestone:
Additional business
MolSSI QCArchive Working Group start date: 8/29
Discussion topics
Item | Presenter | Notes |
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