Scripts for downloading reverse pourbaix data#1475
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Adds a pre-computed reverse Pourbaix stability dataset and the scripts used to generate it. The dataset powers the reverse Pourbaix diagram tool on the MP website.
Contributor Checklist
schema.py— defines the (pH, V) grid, parquet schema. Essentially the settings for the downloaded data.pourbaix_cache.py— utilities for batch Pourbaix data generation: a SQLite-backed entry cache to avoid redundant API calls, aPourbaixDiagramsubclass that skips redundant preprocessing when computing stability for many materials in the same chemical system, and a vectorized decomposition energy scan over the (pH, V) grid.downloader.py— orchestrator script that queries the MP API, applies the above utilities, and writes the final parquet file consumed by the web app. TODO: Maybe this can be optimized further? Currently the download takes around 8 hours running from my hpc. The script also formats the parquet and json files. TODO: another parquet instead of the heatmap json file.