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  • Janosh Riebesell's avatar
    More geo opt metrics (#167) · e02b1884
    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
    e02b1884
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