Oxides #49
Open
Oxides #49
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
added the function for make list of combinations if only consider oxides.
changed make_system_types function with option of oxide
updated get_cifs_and_write with option oxide or not
update get_cif and analysis functions (so if is_ceramic, only ceramic would be in query.
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Outdated suggestions cannot be applied.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.
In the analyze function, even if we specified is_ceramic = Ture, it will only take care of ignor_com, but non oxide combinations are still listed in query? (i think ) So just made a new function (make_combinations_oxide) in [cifutils.py] that take oxides combinations only; and changed some places that can call the function when is_ceramic = Ture. So only oxides will be considered in query. (i think the implementation here will not influence the other parts, but you can check and modify, since you knows the best of the code)