print variable values in err messages

Author: janosh

dev_scripts/chemenv/get_plane_permutations_optimized.py

@@ -398,10 +398,10 @@ def random_permutations_iterator(initial_permutation, n_permutations):
                         perms_used[some_perm] += 1
                     else:
                         perms_used[some_perm] = 1
-                tcurrent = time.process_time()
+                t_now = time.process_time()
                 if n_permutations is None:
-                    raise ValueError("n_permutations is None.")
-                time_left = (n_permutations - idx_perm) * (tcurrent - t0) / idx_perm
+                    raise ValueError(f"{n_permutations=}")
+                time_left = (n_permutations - idx_perm) * (t_now - t0) / idx_perm
                 time_left = f"{time_left:.1f}"
                 idx_perm += 1
             print(

dev_scripts/regen_libxcfunc.py

@@ -35,11 +35,11 @@ def parse_section(section):
             else:
                 num, entry = parse_section(section)
                 if num in dct:
-                    raise RuntimeError("num should not be present in dct.")
+                    raise RuntimeError(f"{num=} should not be present in {dct=}.")
                 dct[num] = entry
                 section = []
         if section:
-            raise RuntimeError("section is not empty.")
+            raise RuntimeError(f"Expected empty section, got {section=}")
 
     return dct
 

dev_scripts/update_pt_data.py

@@ -253,25 +253,26 @@ def add_electron_affinities():
         data += [row]
     data.pop(0)
 
-    ea = {}
+    element_electron_affinities = {}
     max_Z = max(Element(element).Z for element in Element.__members__)
     for r in data:
         # don't want superheavy elements or less common isotopes
-        if int(r[0]) > max_Z or r[2] in ea:
+        if int(r[0]) > max_Z or r[2] in element_electron_affinities:
             continue
         temp_str = re.sub(r"[\s\(\)]", "", r[3].strip("()[]"))
         # hyphen-like characters used that can't be parsed by .float
         bytes_rep = temp_str.encode("unicode_escape").replace(b"\\u2212", b"-")
-        ea[r[2]] = float(bytes_rep.decode("unicode_escape"))
+        element_electron_affinities[r[2]] = float(bytes_rep.decode("unicode_escape"))
 
-    Z_set = {Element.from_name(element).Z for element in ea}
+    Z_set = {Element.from_name(element).Z for element in element_electron_affinities}
     # Ensure that we have data for up to Uranium
     if not Z_set.issuperset(range(1, 93)):
-        raise RuntimeError("Failed to get data up to Uranium")
-    print(ea)
+        missing_electron_affinities = set(range(1, 93)) - Z_set
+        raise ValueError(f"{missing_electron_affinities=}")
+    print(element_electron_affinities)
     pt = loadfn("../pymatgen/core/periodic_table.json")
     for key, val in pt.items():
-        val["Electron affinity"] = ea.get(Element(key).long_name)
+        val["Electron affinity"] = element_electron_affinities.get(Element(key).long_name)
     dumpfn(pt, "../pymatgen/core/periodic_table.json")