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Janosh Riebesell authored
* analyze_symmetry add keywords symprec: float = 1e-2, angle_tolerance: float = -1 * change write_geo_opt_metrics_to_yaml to single input df with all metrics, not computing any metrics on the fly * rename analyze_symmetry_changes to calc_geo_opt_metrics and calculate mean_rmsd and sym_ops_mae * update update_df_geo_opt.py and eval_geo_opt.py to work with new calc_geo_opt_metrics * fix test_geo_opt_metrics.py and test_structure.py * add unitless comment to n_sym_ops_mae in model yamls * add geo-opt metrics for symprec=1e-2 * GeoOptMetricsTable show symmetry retention for 1e-2 and 1e-5 symprec * fix test_write_geo_opt_metrics_to_yaml, HeatmapTable allow per-column color scales remove PrevNext from global +layout.svelte
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