Metal binding data, trajectories, and the start of stereochemistry #706
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
…. SHE (conversions to other electrodes can happen on front-end)
…ndingDoc for metal binding properties
…etalBindingDoc, one for each metal in the molecule
…ted. Lots of moving parts
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #706 +/- ##
==========================================
- Coverage 90.71% 87.51% -3.20%
==========================================
Files 148 50 -98
Lines 11446 4246 -7200
==========================================
- Hits 10383 3716 -6667
+ Misses 1063 530 -533
☔ View full report in Codecov by Sentry. |
|
Hey @munrojm (or anyone else): any idea why test_electronic_structure.py is failing? Seems there's an issue deep up the stack, at the pydash level? |
|
Hm, not too sure. I will take a look. |
|
Hey, any update on this? |
|
Is it still an issue? |
|
No, seems to have resolved itself. |
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Outdated suggestions cannot be applied.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.
This PR mainly adds a new feature/collection/dataset/etc. to MPcules, one describing the coordination behavior and related thermodynamics of metals.
In addition, I have added an API endpoint for molecules/tasks to grab optimization trajectories, similar to how it's done on the materials side, and I've added InChI strings and InChI-keys to molecule and molecule summary docs. These encode some stereo information, which isn't currently captured by the MPculeID.
Contributor Checklist