pass check

Author: qzhu2017

examples/example_09_QRS_conf.py

@@ -366,16 +366,13 @@ def plot_id_vs_energy(code, energies, match_ids=None, match_energies=None, out_d
             composition = composition,
             molecules=molecules,
             sites=sites,
-            N_gen=100,
+            N_gen=200,
             N_pop=48,
-            N_cpu=4,
+            N_cpu=24,
             cif="all.cif",
-            skip_mlp=True,
-            mlp='MACEOFF',
+            skip_mlp=False
             verbose=False,
-            delta_length=1.0,
-            # Pass per-component delta_angle (scalar or list). QRS will
-            # expand per-component values to per-site internally.
+            delta_length=1.2,
             delta_angle=selected_deltas,
         )
 

examples/example_10_mlp_relax.py

@@ -19,6 +19,7 @@
 import warnings
 
 # Suppress specific noisy warnings from ASE CIF parser and torch_dftd
+warnings.filterwarnings('ignore', category=DeprecationWarning)
 warnings.filterwarnings(
     "ignore",
     message="crystal system 'monoclinic' is not interpreted",
@@ -30,6 +31,7 @@
     category=UserWarning,
 )
 
+
 from pyxtal.interface.ase_opt import ASE_relax, resolve_model, DEFAULT_MODELS, get_calculator
 from pyxtal.util import ase2pymatgen
 from pymatgen.analysis.structure_matcher import StructureMatcher
@@ -170,6 +172,8 @@ def _configure_worker_threads():
 
 def _init_worker(calculator, model, quick):
     """Load the calculator once per worker process (safe with spawn)."""
+    import warnings
+    warnings.filterwarnings('ignore', category=DeprecationWarning, module='spglib')
     _configure_worker_threads()
     get_calculator(calculator, model=model, quick=quick)
 
@@ -311,8 +315,8 @@ def main(cif_path, nproc=4, step=200, fmax=0.1, out_dir=None, db_file=None, ref_
     print(f'Parsed {len(entries)} blocks, {cutoff_pct:.1f} percentile energy = {threshold:.6f} eV')
 
     # select those with energy < threshold
-    selected = [e for e in entries if e['energy'] is not None and e['energy'] < threshold]
-    print(f'{len(selected)} selected (energy < {cutoff_pct:.1f} percentile)')
+    selected = [e for e in entries if e['energy'] is not None and e['energy'] <= threshold]
+    print(f'{len(selected)} selected (energy <= {cutoff_pct:.1f} percentile)')
 
     # Use a single StructureMatcher across deduplication and reference matching.
     matcher = StructureMatcher(ltol=0.3, stol=0.3, angle_tol=5.0)
@@ -510,7 +514,7 @@ def main(cif_path, nproc=4, step=200, fmax=0.1, out_dir=None, db_file=None, ref_
     sel_x = sorted(selected_ids)
     sel_y = [model_energies[i] for i in sel_x]
     ax_bot.plot(sel_x, sel_y, 's-', color='#008B8B', 
-                label=f'{calculator} energy ({len(selected_ids)})', 
+                label=f'{calculator} energy ({len(unique_selected)} unique)', 
                 markersize=6, zorder=1)
     # Highlight relaxed structure matches on bottom if present
     if sel_x: