Allow more keys to mol_entries #2
Open
Conversation
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
Member
|
@sudarshanv01 - sorry I didn't notice this PR back in October. Let's find a time to discuss it? |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.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.
Purpose: I am trying to add species view
MoleculeEntriesto an already generatedmol_entries. The keys supplied through theMoleculeEntryas it stands are insufficient to perform species filtering (it requires additional keys, such ascovalent_hash).Workaround: any dict can be fed into
mol_entries(as long as it is not a free energy key) and theMoleculeEntryIs there another method for copying MoleculeEntry - I can also just deepcopy
MoleculeEntryand then make changes, but we would be changing computed free energies? (thanks to @espottesmith for the discussion!)