-
Notifications
You must be signed in to change notification settings - Fork 23
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Add AFLOW functionality to propnet #237
Merged
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
…t retry on ConnectionError
# Conflicts: # propnet/dbtools/aflow.py # requirements.txt
… allow python models to have units_for_evaluation
… provenance object
…king for cyclic inputs
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Outdated suggestions cannot be applied.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.
MPRester
, which can produce propnet materials from AFLOW IDs. Can also produce raw data from AFLOW that has been converted to native Python types. Special field names which match propnet symbol names are used for AFLOW properties based on external files, such asstructure
(returns pymatgen Structure object) andelastic_tensor_voigt
andcompliance_tensor_voigt
(returns list of lists).propnet.dbtools.aflow.AflowIngester
) as a way to download the AFLOW database, limiting the number of API requests by breaking up data requests into smaller chunks. Based onBuilder
, so stores data in a MongoDB in its native format (strings), except external JSON files are stored as dictionaries.Model
andGraph
for bugs revealed during AFLOW adaptation.