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[WIP] Add convenience method for obtaining blessed calculation for different functionals #880

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@munrojm munrojm commented Jan 10, 2024

Summary

  • Convenience function added to MaterialsRester for obtaining blessed calculation entries for different functionals

Todos

  • Add additional function parameters to query structure metadata fields shown here.
  • Add ability to ask for full task document alongside each returned ComputedStructureEntry
  • Add top level convenience function to MPRester

**NOTE: This requires one last deployment of the API service to fix pagination.

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munrojm commented Jan 10, 2024

@shyuep starting this PR now. Need one last deployment this week before you and others can start testing. See TODOs above for my current plan for what to implement.

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shyuep commented Jan 11, 2024

Thanks

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munrojm commented Jan 29, 2024

Just want to quickly update on this. We have deployed twice in the last couple weeks, but are finding some significant performance problems due to a combination of structural issues with the data in the core DB, and a large volume of API use. This is not allowing nested data in the blessed entries field of the materials endpoint to be queried without timing out. We are still iterating on changes to a number of parts of the stack, including schema and builder changes, offloading queries and data retrieval to S3, and optimizing DB indexing. Will continue to update here in the next week as things progress.

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Codecov Report

Attention: Patch coverage is 15.38462% with 11 lines in your changes are missing coverage. Please review.

Project coverage is 67.11%. Comparing base (4d8dba0) to head (de7e2e6).

Files Patch % Lines
mp_api/client/routes/materials/materials.py 15.38% 11 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #880      +/-   ##
==========================================
- Coverage   67.38%   67.11%   -0.27%     
==========================================
  Files          49       49              
  Lines        2520     2533      +13     
==========================================
+ Hits         1698     1700       +2     
- Misses        822      833      +11     

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3 participants