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Diatomic metrics fixes#212

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janosh wants to merge 4 commits intomainjanosh/matbench-discovery:mainfrom diatomic-fixesjanosh/matbench-discovery:diatomic-fixesCopy head branch name to clipboard

+198-85

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Commits on Feb 24, 2025

• _validate_diatomic_curve add option to normalize energy

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• structure/prototype.py add count_wyckoff_positions() to count Wyckoff positions in AFLOW-style protostructure labels

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• update WBM readme.md docs in deduplicating WBM structure prototypes with MP

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Commits on Mar 1, 2025

• apply identical fix as in CompRhys/aviary@b188197 adding 4 new edge case relabelings in spg 15

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