Daniel Smith
Daniel Smith
I believe we would ultimately like both. `tagline` or similar is useful for when you are presented with a dozen datasets where the name is not sufficiently informative. A `description`...
`tag`, `tagline`, `description`?
Which entry should be removed and can you verify that 22 incomplete have updated their input parameters include `energy_upper_limit`?
Can we just run this on all of `OpenFF Substituted Phenyl Set 1`?
Still some issues in running this through QCEngine: ``` import qcfractal.interface as ptl import qcengine as qcng client = ptl.FractalClient() ds = client.get_collection("torsiondrivedataset", "OpenFF Substituted Phenyl Set 1") ds.query("default") good...
Any thoughts on waiting for the OFFTK release or changing the current scheme to reflect above? Pining @jchodera as well.
Sure, we can continue to store both. What do you mean by invalidate?
Yup, crawler is the way to go. Setting up automatic triggers with QCFractal based on results is do-able as well, but would represent a long-term infrastructure investment. Good to validate...
At a high level we have selection at 1) client initialize time and 2) at collection search time via tags. Both are quite straightforward to do, are there other types...
It would be best to build new collections (since they are just pointers) to that data.