Add Z reporting to error messages (#90)

* shortened python line

* clang-format changes

* pre-commit chanes

Author: jlheflin

docs/requirements.txt

@@ -1,3 +1,4 @@
+astroid==3.3.11
 sphinx
 sphinx-autoapi
 sphinx_rtd_theme

src/chemcache/atoms/Z_from_sym.cpp

@@ -286,7 +286,7 @@ MODULE_RUN(Z_from_sym) {
     } else if(sym == "Og") {
         Z = 118;
     } else {
-        throw std::out_of_range("Z not available for Symbol");
+        throw std::out_of_range("Z not available for Symbol: " + sym);
     }
 
     auto rv = results();

src/chemcache/atoms/atoms_average.cpp

@@ -46,6 +46,7 @@ MODULE_CTOR(atoms_average) {
 MODULE_RUN(atoms_average) {
     const auto& [Z] = atom_pt::unwrap_inputs(inputs);
     auto rv         = results();
+    auto z_string   = std::to_string(Z);
 
     switch(Z) {
         case(0): {
@@ -525,7 +526,7 @@ MODULE_RUN(atoms_average) {
             return atom_pt::wrap_results(rv, atom);
         }
         default: {
-            throw std::out_of_range("Atom not available for Z");
+            throw std::out_of_range("Atom not available for Z: " + z_string);
         }
     }
 }

src/chemcache/atoms/atoms_isotope.cpp

@@ -49,8 +49,11 @@ MODULE_RUN(atoms_isotope) {
     auto rv               = results();
 
     auto [Z, N]   = Z_and_N;
-    auto message1 = "Isotopes not available for Z";
-    auto message2 = "Isotope not available for Z and mass number";
+    auto z_string = std::to_string(Z);
+    auto n_string = std::to_string(N);
+    auto message1 = "Isotopes not available for Z: " + z_string;
+    auto message2 = "Isotope not available for Z and mass number: (" +
+                    z_string + ", " + n_string + ")";
     atom_t atom;
     if(Z == 1) {
         if(N == 1) {

src/chemcache/atoms/sym_from_Z.cpp

@@ -45,6 +45,7 @@ MODULE_CTOR(sym_from_Z) {
 
 MODULE_RUN(sym_from_Z) {
     const auto& [Z] = sym_pt::unwrap_inputs(inputs);
+    auto z_string   = std::to_string(Z);
 
     sym_t sym;
     if(Z == 0) {
@@ -286,7 +287,7 @@ MODULE_RUN(sym_from_Z) {
     } else if(Z == 118) {
         sym = "Og";
     } else {
-        throw std::out_of_range("Symbol not available for Z");
+        throw std::out_of_range("Symbol not available for Z: " + z_string);
     }
 
     auto rv = results();

src/chemcache/bases/bases.hpp

@@ -1,5 +1,5 @@
 /*
- * Copyright 2022 NWChemEx-Project
+ * Copyright 2025 NWChemEx-Project
  *
  * Licensed under the Apache License, Version 2.0 (the "License");
  * you may not use this file except in compliance with the License.

src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp

@@ -1,5 +1,5 @@
 /*
- * Copyright 2022 NWChemEx-Project
+ * Copyright 2025 NWChemEx-Project
  *
  * Licensed under the Apache License, Version 2.0 (the "License");
  * you may not use this file except in compliance with the License.
@@ -217,7 +217,8 @@ MODULE_RUN(sto_dash_3g_atom_basis) {
             return atomic_basis_pt::wrap_results(rv, sto_dash_3g_54());
         }
         default: {
-            throw std::out_of_range("Basis Set not available for Z");
+            throw std::out_of_range("Basis Set not available for Z: " +
+                                    std::to_string(Z));
         }
     }
 }

src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp

@@ -1,7 +1,7 @@
 #pragma once
 #include <simde/types.hpp>
 /*
- * Copyright 2022 NWChemEx-Project
+ * Copyright 2025 NWChemEx-Project
  *
  * Licensed under the Apache License, Version 2.0 (the "License");
  * you may not use this file except in compliance with the License.

src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp

@@ -1,5 +1,5 @@
 /*
- * Copyright 2022 NWChemEx-Project
+ * Copyright 2025 NWChemEx-Project
  *
  * Licensed under the Apache License, Version 2.0 (the "License");
  * you may not use this file except in compliance with the License.

src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp

@@ -1,5 +1,5 @@
 /*
- * Copyright 2022 NWChemEx-Project
+ * Copyright 2025 NWChemEx-Project
  *
  * Licensed under the Apache License, Version 2.0 (the "License");
  * you may not use this file except in compliance with the License.