update docstrings for meaning of frozen adsorbate and frozen gas#171
Open
sudarshanv01 wants to merge 1 commit intoSUNCAT-Center:masterfrom
Open
update docstrings for meaning of frozen adsorbate and frozen gas#171sudarshanv01 wants to merge 1 commit intoSUNCAT-Center:masterfrom
sudarshanv01 wants to merge 1 commit intoSUNCAT-Center:masterfrom
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Have updated the documentation of frozen adsorbate and frozen gas based on the recommendations of @ajmedford and discussions with Georg Kastlunger and @vossjo.
The frozen adsorbate / gas model assumes that the user passes along the free energy under standard pressure conditions. The rate constants are computed using these energies. However, the rate constants also include a prefactor for the pressure. This prefactor corresponds to the configurational entropy - which is added irrespective of whether
frozen_adsorbateorfrozen_gasis set to True. This PR adds some context to the doc-strings of the relevant functions.