Ability to add entries to a singlepoint dataset from other datasets#861
Merged
Ability to add entries to a singlepoint dataset from other datasets#861
Conversation
bennybp
changed the title
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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
Adds the ability to create entries in an existing singlepoint dataset from completed calculations in an optimization dataset, or from entries in another singlepoint dataset.
For an optimization dataset, you will specify the optimization dataset, as well as the specification to pull the completed records from. Then, entries will be added to the singlepoint dataset, where the
moleculeof the entry is set to thefinal_moleculeof optimizations.This will only use optimizations with a
completestatus. Existing entries (with the same name) will not be overwritten in the singlepoint dataset, so it should be safe to run incrementally (ie, run periodically as more calculations finish in the optimization dataset).For a singlepoint dataset, you will only need to specify the dataset, and entries will be copied over.
Status