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

materialsproject / api

New API client for the Materials Project

https://materialsproject.github.io/api/

Other

105 stars 33 forks source link

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

Open munrojm opened 5 months ago

munrojm commented 5 months ago

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.

munrojm commented 5 months ago

@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.

shyuep commented 5 months ago

Thanks

munrojm commented 5 months ago

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.

codecov-commenter commented 4 months ago

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 :warning:

Additional details and impacted files

```diff @@ 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 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.