openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal

https://openff-qcsubmit.readthedocs.io/en/latest/index.html

MIT License

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Fix key error when entry not in result query #128

Closed SimonBoothroyd closed 3 years ago

SimonBoothroyd commented 3 years ago

Description

This PR fixes a key error raised when creating a result collection from a data set. This occurs when the dataset contains an entry not present in the query for a given spec name.

Status

[X] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #128 (8d995a8) into master (3b28b59) will decrease coverage by 0.21%. The diff coverage is n/a.