fix: sync pointblank materials with tutorial scripts

Align the quickstart and atom scripts and the atom YAML with the
published tutorial examples, and refresh the generated HTML report.

Author: HaoZeke

python-pointblank/pointblank_atoms.py

@@ -17,25 +17,23 @@ def main() -> None:
     validation = (
         pb.Validate(
             data=atoms,
-            tbl_name="atoms_from_parser",
-            label="Round-trip validation before re-export",
+            tbl_name="atoms",
+            label="Atom data validation",
             thresholds=pb.Thresholds(warning=0.02, error=0.05, critical=0.07),
         )
         .col_vals_in_set(columns="symbol", set=VALID_ELEMENTS)
         .col_vals_not_null(columns=["x", "y", "z"])
         .col_vals_between(columns=["x", "y", "z"], left=0, right=20)
-        .col_vals_between(columns="fx", left=-1000, right=1000)
+        .col_vals_between(columns=["fx", "fy", "fz"], left=-1000, right=1000)
         .interrogate()
     )
 
     clean = validation.get_sundered_data(type="pass")
     dirty = validation.get_sundered_data(type="fail")
 
-    print(f"Safe to re-export: {len(clean)} rows")
-    print(f"Needs review: {len(dirty)} rows")
-    print("\nClean rows")
+    print(f"Clean rows: {len(clean)}")
     print(clean.select(["atom_id", "symbol", "x", "fx"]))
-    print("\nDirty rows")
+    print(f"\nDirty rows: {len(dirty)}")
     print(dirty.select(["atom_id", "symbol", "x", "fx"]))
 
 

python-pointblank/pointblank_atoms.yaml

@@ -1,7 +1,7 @@
 tbl: pointblank_atoms.csv
 df_library: polars
-tbl_name: "Atom Validation"
-label: "Tutorial YAML validation"
+tbl_name: "atoms"
+label: "Atom data validation"
 thresholds:
   warning: 0.02
   error: 0.05
@@ -17,6 +17,6 @@ steps:
       left: 0
       right: 20
   - col_vals_between:
-      columns: fx
+      columns: [fx, fy, fz]
       left: -1000
       right: 1000

python-pointblank/pointblank_quickstart.py

@@ -5,6 +5,8 @@
 # ]
 # ///
 
+import json
+
 import pointblank as pb
 
 
@@ -21,17 +23,14 @@ def main() -> None:
         .interrogate()
     )
 
-    report = validation.get_dataframe_report()
-    summary = report.select(
-        ["step_description", "pass_n", "failed_n"]
-    ).iter_rows(named=True)
+    report = json.loads(validation.get_json_report())
 
     print("Validation summary:\n")
-    for step in summary:
+    for step in report:
         print(
-            f"{step['step_description']:20}"
-            f"passed={step['pass_n']:<4}"
-            f"failed={step['failed_n']}"
+            f"{step['assertion_type']:20}"
+            f"passed={step['n_passed']:<4}"
+            f"failed={step['n_failed']}"
         )