Thermo dataset from evaluator #67
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
SimonBoothroyd
previously approved these changes
Jun 3, 2024
| try: | ||
| prop_type = _evaluator_to_prop[phys_prop["@type"]] | ||
| except KeyError: | ||
| raise KeyError(f"{phys_prop['@type']} not currently supported.") from None |
There was a problem hiding this comment.
I've not seen from None before, looks cool!
SimonBoothroyd
force-pushed
the
evaluator_datasets
branch
from
531c965 to
14d5e48
Compare
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
Provide a brief description of the PR's purpose here.
This PR provides a convenience function to convert an OpenFF-Evaluator
PhysicalPropertyDataSetto a Descent thermo dataset.Status