search

openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
26 stars 4 forks source link

Add optimization result collection to basic result collection #129

Closed SimonBoothroyd closed 3 years ago

SimonBoothroyd commented 3 years ago

Description

This PR adds a convenience method to create a basic data set collection from an existing optimization result collection. This would allow, for example, being able to find all of the hessian result records which were generated using the final structure of a set of optimizations.

This may be preferable in certain cases to just creating the basic result collection itself. This is especially true when trying to create a result collection from an older dataset which does not have CMILES information attached. This method will propagate the parent optimization CMILES down to the child basic result record thus circumventing this issue.

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #129 (d7caeaf) into master (6403554) will increase coverage by 0.08%. The diff coverage is 100.00%.

SimonBoothroyd commented 3 years ago

My one concern is that I don't think we are checking the qcspec/keywords match those used for the optimisation dataset. You can include this in the query see here which saves us doing the filtering. I think its safe to assume users have used the same program, method, basis and keywords for both calculations so we should filter by these as well.

Ah brilliant catch - thanks! I've (I think) added this in 02db5a6