Feat: database improvements#301

Merged

martin-schlipf merged 12 commits into

feature/database-improvements

Jul 10, 2026

Commits on Jul 9, 2026

Refactor: Return database properties as dict of dicts
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committed
Feat: Fold stoichiometry and dispersion into parent database models
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Feat: Custom structure merge storing distinct initial/final geometries
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Feat: Store first peak of the pair correlation function in the database
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Test: Adapt database regression test to the nested properties port
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Refactor: Drop initial_/final_ prefixes from Structure_DB geometry fields
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Style: Apply black formatting
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Feat: Emit current density summary to the database
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Feat: Keep ion counts in the database when element names are absent
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Fix: Skip database fields a source schema does not define
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Merge remote-tracking branch 'origin/master' into claude/calculation-to-database-refactor-077296
martin-schlipf
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Commits on Jul 10, 2026

Remove regression test from repo
martin-schlipf
committed