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Diatomic metrics fixes #212

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Diatomic metrics fixes #212

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janosh
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@janosh janosh commented Feb 24, 2025

still honing in on the right set of metrics and stricter unit tests for diatomic metrics

  • _validate_diatomic_curve add option to normalize energy
  • all write_metrics_to_yaml functions now return metrics dict written to YAML
  • Remove symlink to models in site/static

- all write_metrics_to_yaml functions now return metrics dict written to YAML
- Remove symlink to models in site/static
…ff positions in AFLOW-style protostructure labels

- test cases covering various label formats and edge cases in `test_prototype.py`
- include error handling for invalid protostructure labels
…ith MP

- Replace `get_protostructure_label_from_spglib` with `get_protostructure_label` from `matbench_discovery.structure.prototype`
- Update link references to point to the new prototype labeling function
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