MPAqueousCompatiblity: compute hydrate correction using reduced rather than full composition #2886
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
|
Since no concerns / comments have been raised, I'm going to move this out of WIP status. |
|
@janosh soubds like this is ready to go. |
|
@arosen93 Thanks for the ping! @rkingsbury Thanks for adding tests! 👍 Merging now. |
janosh
approved these changes
Jun 2, 2023
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Outdated suggestions cannot be applied.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.
Summary
Small change to the way
MaterialsProjectAqueousCompatibilitycorrects energies for materials containingH2O.As described by a user on MatSci, the current way of detecting whether a material contains 'H2O' can lead to false positives for formulas like
Li2O2H2, causing this material to be corrected as if it were a hydrate when in fact it is not.Here, I change the detection of hydrates to be based on
reduced_compositioninstead ofcompositionto avoid such false positives.Tests appear to pass, but flagging @montoyjh and @as2362 in case there are concerns about how this will impact Pourbaix Diagrams. This should cause the energies of some -OH phases to change a bit because they won't receive the hydrate correction.