ENH: Charge constraints #222
Closed
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
|
I would try multiplying the return value of the calculated charge constraint by 100, and putting the constraint violation tolerance back to the previous value. |
Tighter contr_viol_tol 1e-5 to 1e-7 to make examples work
bocklund
force-pushed
the
charge-constraints
branch
from
53f0fd0
to
ffad56e
Compare
|
Due to the flakiness of the constraints, I'm closing this awaiting action on Hessian support (either merged or not supported). |
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Outdated suggestions cannot be applied.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.
Opening this PR for comments.
These changes
charged_phase(type codeI) is charge balanced (with a test)Modelinitializer that warns the user if a phase has charged species active, but is not using a Model that corresponds to charged phases (charged model, ionic liquid, gas, or aqueous)