Open j-wags opened 12 months ago
IIRC, the previous version, the singlepoint datasets had 'aliases', but these only referred to sets of keywords rather than a whole specification. So I had to have placeholders for the whole specification name.
Specifications can be renamed (ds.rename_specification()
) so for formulaic specification names, you can write a script that does this automatically. I can help with this if you would like
Thanks. Would you be open to a script that replaces the placeholder specifications for relevant OpenFF datasets on the central QCArchive, or should I do it client-side?
Client-side would be sufficient. Renaming a specification is fast, and it can handle doing a bunch of them
Ah, I may not have asked clearly - Are you willing to have these spec names changed in QCArchive itself, or do you plan to stick with the placeholder names? If it's the former I'll put together a script to do the renaming on QCA. If it's the latter I'll need to provide utilities within OpenFF to make our workflows continue working with the placeholder names.
oh feel free to rename them on the server itself. They are your datasets after all :)
Excellent - Thanks!
Update: I'll still take this on, but after I get QCSubmit updated!
Describe the bug
Some datasets have had their spec names replaced by strings like
spec_1
,spec_2
, etc in the new QCA server.To Reproduce
In QCFractal 0.15:
outputs
Using QCPortal 0.50, I believe the equivalent code is:
which outputs
Additional notes It seems like the spec lookup logic continued to work fine for the optimization and torsiondrive datasets in our testing, so this may just be a problem with migrating single point datasets.