Fixed get_composition() bugs #190
Merged
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
Bug existed where it was not possible to get a cation composition from a composition given in terms of oxides. This was fixed, and the order of checks during a call to get_composition() was changed to ensure this behavior does return a composition. A user is warned if they pass units not compatible with what they requested (e.g., they requested wtpt_oxides for the species "Si" which is a cation). Users are also warned if they asked for a cation or oxide that exists in VESIcal's core.oxides or core.cations but is not defined with a value in their Sample's composition. In this case, 0.0 is returned. Since the addition of this warning meant that warning showed up in a confusing way when calling the giordano viscosity model, that particular warning was silenced in the place where that warning would be generated. This was due to translations between FeO, Fe2O3, and FeOT. New unit tests were added for get_composition() calls, including checks to make sure users are warned as intended.
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Outdated suggestions cannot be applied.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.
Bug existed where it was not possible to get a cation composition from a composition given in terms of oxides. This was fixed, and the order of checks during a call to get_composition() was changed to ensure this behavior does return a composition. A user is warned if they pass units not compatible with what they requested (e.g., they requested wtpt_oxides for the species "Si" which is a cation). Users are also warned if they asked for a cation or oxide that exists in VESIcal's core.oxides or core.cations but is not defined with a value in their Sample's composition. In this case, 0.0 is returned. Since the addition of this warning meant that warning showed up in a confusing way when calling the giordano viscosity model, that particular warning was silenced in the place where that warning would be generated. This was due to translations between FeO, Fe2O3, and FeOT. New unit tests were added for get_composition() calls, including checks to make sure users are warned as intended.