Fix check for number of primitives

Author: awvwgk

include/gauxc/util/c_basisset.hpp

@@ -11,6 +11,7 @@
  */
 #pragma once
 
+#include <gauxc/exceptions.hpp>
 #include <gauxc/shell.h>
 #include <gauxc/shell.hpp>
 #include <gauxc/basisset.h>
@@ -20,11 +21,15 @@ namespace GauXC::detail {
 static inline BasisSet<double>* get_basisset_ptr(C::GauXCBasisSet basis) noexcept {
   return static_cast<BasisSet<double>*>(basis.ptr);
 }
-static inline Shell<double> convert_shell(C::GauXCShell shell, bool normalize) noexcept {
+static inline Shell<double> convert_shell(C::GauXCShell shell, bool normalize) {
   Shell<double>::prim_array alpha{};
   Shell<double>::prim_array coeff{};
   Shell<double>::cart_array O{0.0, 0.0, 0.0};
 
+  if (shell.nprim > detail::shell_nprim_max) {
+    GAUXC_GENERIC_EXCEPTION("Number of primitives in shell exceeds maximum allowed");
+  }
+
   for( int32_t i = 0; i < shell.nprim; ++i ) {
     alpha[i] = shell.exponents[i];
     coeff[i] = shell.coefficients[i];

src/c_basisset.cxx

@@ -39,11 +39,6 @@ GauXCBasisSet gauxc_basisset_new_from_shells(GauXCStatus* status, GauXCShell* sh
   GauXCBasisSet basis{};
   basis.hdr = GauXCHeader{GauXC_Type_BasisSet};
   basis.ptr = nullptr;
-  if (nshells > detail::shell_nprim_max) {
-    status->code = 1;
-    status->message = detail::strdup("Number of primitives in shell exceeds maximum allowed");
-    return basis;
-  }
   BasisSet<double>* basis_ptr = nullptr;
   try {
     basis_ptr = new BasisSet<double>();