Update tests for molecule and atom types

Author: awvwgk

include/gauxc/molecule.h

@@ -68,6 +68,19 @@ extern void gauxc_molecule_delete(GauXCStatus* status, GauXCMolecule* mol );
  */
 extern size_t gauxc_molecule_natoms(GauXCStatus* status, const GauXCMolecule mol );
 
+/**
+ * @brief Check if two Molecule instances are equal.
+ * @param status Status object to capture any errors.
+ * @param mol1 Handle to the first Molecule.
+ * @param mol2 Handle to the second Molecule.
+ * @return true if the Molecules are equal, false otherwise.
+ */
+extern bool gauxc_molecule_equal(
+  GauXCStatus* status,
+  const GauXCMolecule mol1,
+  const GauXCMolecule mol2
+);
+
 #ifdef __cplusplus
 } // extern "C"
 } // namespace GauXC::C

src/c_molecule.cxx

@@ -68,5 +68,15 @@ size_t gauxc_molecule_natoms(GauXCStatus* status, const GauXCMolecule mol) {
   return detail::get_molecule_ptr(mol)->natoms();
 }
 
+bool gauxc_molecule_equal(
+  GauXCStatus* status,
+  const GauXCMolecule mol_a,
+  const GauXCMolecule mol_b
+) {
+  status->code = 0;
+  if (mol_a.ptr == nullptr || mol_b.ptr == nullptr) return false;
+  return *detail::get_molecule_ptr(mol_a) == *detail::get_molecule_ptr(mol_b);
+}
+
 } // extern "C"
 } // namespace GauXC::C

tests/moltypes_test.cxx

@@ -11,7 +11,6 @@
  */
 #include "ut_common.hpp"
 #include "catch2/catch.hpp"
-#include <gauxc/molecule.h>
 #include <gauxc/molecule.hpp>
 #include <gauxc/molmeta.hpp>
 #include <gauxc/external/hdf5.hpp>
@@ -24,6 +23,11 @@
 
 #include <gauxc/gauxc_config.hpp>
 
+#ifdef GAUXC_HAS_C
+#include <gauxc/molecule.h>
+#include <gauxc/external/hdf5.h>
+#endif
+
 #ifdef GAUXC_HAS_MPI
 #include <mpi.h>
 #endif
@@ -42,7 +46,7 @@ TEST_CASE("Atom", "[moltypes]") {
   CHECK( atom.y       == y );
   CHECK( atom.z       == z );
 
-#if GAUXC_HAS_C
+#ifdef GAUXC_HAS_C
   SECTION("C Interop") {
     C::GauXCAtom c_atom = { Z, x, y, z };
 
@@ -69,9 +73,9 @@ TEST_CASE("Molecule", "[moltypes]") {
     CHECK(mol.natoms() == 0);
   }
 
-#if GAUXC_HAS_C
+#ifdef GAUXC_HAS_C
   SECTION("Default C") {
-    C::GauXCStatus = status;
+    C::GauXCStatus status;
     C::GauXCMolecule mol = C::gauxc_molecule_new(&status);
     CHECK(status.code == 0);
     CHECK(C::gauxc_molecule_natoms(&status, mol) == 0);
@@ -203,27 +207,67 @@ TEST_CASE("HDF5-MOLECULE", "[moltypes]") {
   if( world_rank ) return; // Only run on root rank
 #endif
 
-
+  SECTION("HDF5 IO") {
   Molecule mol = make_water();
 
-  // Write file
-  const std::string fname = GAUXC_REF_DATA_PATH "/test_mol.hdf5";
-  //if( std::filesystem::exists(fname) ) std::filesystem::remove(fname);
-  auto file_exists = [](const auto& f ) {
-    std::ifstream file(f); return file.good();
-  };
-  if(file_exists(fname)) std::remove(fname.c_str());
+    // Write file
+    const std::string fname = GAUXC_REF_DATA_PATH "/test_mol.hdf5";
+    //if( std::filesystem::exists(fname) ) std::filesystem::remove(fname);
+    auto file_exists = [](const auto& f ) {
+      std::ifstream file(f); return file.good();
+    };
+    if(file_exists(fname)) std::remove(fname.c_str());
+
+    write_hdf5_record( mol, fname , "/MOL" );
+
+    // Read File
+    Molecule mol_read;
+    read_hdf5_record( mol_read, fname, "/MOL" );
+
+    // Check that IO was correct
+    CHECK( mol == mol_read );
+
+    //std::filesystem::remove(fname); // Delete the test file
+    std::remove(fname.c_str());
+  }
+
+#ifdef GAUXC_HAS_C
+  SECTION("C HDF5 IO") {
+    C::GauXCStatus status;
+
+    C::GauXCMolecule mol;
+    C::GauXCAtom atoms[3] = {
+      { 8, 0.000000000000000,  0.000000000000000,  0.000000000000000 },
+      { 1, 1.579252144093028,  2.174611055780858,  0.000000000000000 },
+      { 1, 1.579252144093028, -2.174611055780858,  0.000000000000000 }
+    };
+    mol = C::gauxc_molecule_new_from_atoms(&status, atoms, 3);
+    CHECK(status.code == 0);
+
+    auto file_exists = [](const auto& f ) {
+      std::ifstream file(f); return file.good();
+    };
+    // Write file
+    const std::string fname_c = GAUXC_REF_DATA_PATH "/test_mol_c.hdf5";
+    if(file_exists(fname_c)) std::remove(fname_c.c_str());
+
+    C::gauxc_molecule_write_hdf5_record(&status, mol, fname_c.c_str(), "/MOL");
+    CHECK(status.code == 0);
 
-  write_hdf5_record( mol, fname , "/MOL" );
+    C::GauXCMolecule mol_read = C::gauxc_molecule_new(&status);
+    CHECK(status.code == 0);
 
-  // Read File
-  Molecule mol_read;
-  read_hdf5_record( mol_read, fname, "/MOL" );
+    C::gauxc_molecule_read_hdf5_record(&status, mol_read, fname_c.c_str(), "/MOL");
+    CHECK(status.code == 0);
 
-  // Check that IO was correct
-  CHECK( mol == mol_read );
+    CHECK(C::gauxc_molecule_equal(&status, mol, mol_read));
+    CHECK(status.code == 0);
 
-  //std::filesystem::remove(fname); // Delete the test file
-  std::remove(fname.c_str());
+    C::gauxc_molecule_delete(&status, &mol);
+    CHECK(status.code == 0);
+    C::gauxc_molecule_delete(&status, &mol_read);
+    CHECK(status.code == 0);
+  }
+#endif
 
 }