Fix minor issues

Author: awvwgk

include/gauxc/load_balancer.h

@@ -104,6 +104,7 @@ extern GauXCLoadBalancer gauxc_load_balancer_factory_get_instance(
 
 /**
  * @brief Create a new shared LoadBalancer instance from a LoadBalancerFactory.
+ * @param status Status object to capture any errors.
  * @param factory Handle to the LoadBalancerFactory.
  * @param env Handle to the RuntimeEnvironment.
  * @param mol Handle to the Molecule.

include/gauxc/molecule.h

@@ -25,8 +25,8 @@
 #include <gauxc/atom.h>
 
 #ifdef __cplusplus
-extern "C" {
 namespace GauXC::C {
+extern "C" {
 #endif
 
 /**
@@ -69,6 +69,6 @@ extern void gauxc_molecule_delete(GauXCStatus* status, GauXCMolecule* mol );
 extern size_t gauxc_molecule_natoms(GauXCStatus* status, const GauXCMolecule mol );
 
 #ifdef __cplusplus
-} // namespace GauXC::C
 } // extern "C"
+} // namespace GauXC::C
 #endif

include/gauxc/xc_integrator.h

@@ -203,7 +203,7 @@ extern void gauxc_integrator_eval_exc_vxc_rks(
  * @param density_matrix_z Density matrix container for spin density.
  * @param exc Pointer to store the exchange-correlation energy.
  * @param vxc_matrix_s Matrix container to store the exchange-correlation potential for total density.
- * @param vxc_matrix_z Matrix container to store the exchange-correlation potential for spin density
+ * @param vxc_matrix_z Matrix container to store the exchange-correlation potential for spin density.
  */
 extern void gauxc_integrator_eval_exc_vxc_uks(
     GauXCStatus* status,

src/c_xc_integrator.cxx

@@ -54,6 +54,7 @@ GauXCIntegratorFactory gauxc_integrator_factory_new(
   const char* reduction_kernel_name
 ) {
   GauXCIntegratorFactory factory{};
+  factory.hdr = GauXCHeader{GauXC_Type_IntegratorFactory};
   factory.ptr = nullptr;
 
   try {
@@ -79,6 +80,7 @@ GauXCIntegrator gauxc_integrator_factory_get_instance(
   const GauXCLoadBalancer lb
 ) {
   GauXCIntegrator integrator{};
+  integrator.hdr = GauXCHeader{GauXC_Type_Integrator};
   integrator.ptr = nullptr;
   integrator.owned = true;
 
@@ -99,6 +101,7 @@ GauXCIntegrator gauxc_integrator_factory_get_shared_instance(
   const GauXCLoadBalancer lb
 ) {
   GauXCIntegrator integrator{};
+  integrator.hdr = GauXCHeader{GauXC_Type_Integrator};
   integrator.ptr = nullptr;
   integrator.owned = false;
 

tests/moltypes_test.cxx

@@ -71,10 +71,14 @@ TEST_CASE("Molecule", "[moltypes]") {
 
 #if GAUXC_HAS_C
   SECTION("Default C") {
-    C::GauXCMolecule mol = C::gauxc_molecule_new();
-    CHECK(C::gauxc_molecule_natoms(mol) == 0);
-
-    C::gauxc_molecule_delete(mol);
+    C::GauXCStatus = status;
+    C::GauXCMolecule mol = C::gauxc_molecule_new(&status);
+    CHECK(status.code == 0);
+    CHECK(C::gauxc_molecule_natoms(&status, mol) == 0);
+    CHECK(status.code == 0);
+
+    C::gauxc_molecule_delete(&status, &mol);
+    CHECK(status.code == 0);
   }
 #endif