Merge pull request #130 from NWChemEx-Project/export_aoenergy

Export AOEnergy property type
NWChemEx · Oct 27, 2023 · 7bf46ee · 7bf46ee
2 parents 60baa4e + 7674fa9
commit 7bf46ee
Show file tree

Hide file tree

Showing 7 changed files with 26 additions and 9 deletions.
diff --git a/include/simde/energy/energy_class.hpp b/include/simde/energy/energy_class.hpp
@@ -34,8 +34,9 @@ DECLARE_PROPERTY_TYPE(Energy);
 //-------------------------------Implementations--------------------------------
 PROPERTY_TYPE_INPUTS(Energy) {
     using chem_sys_t = const type::chemical_system&;
-    auto rv = pluginplay::declare_input().add_field<chem_sys_t>("system");
-    rv["system"].set_description("The molecular system");
+    auto rv =
+      pluginplay::declare_input().add_field<chem_sys_t>("Chemical System");
+    rv["Chemical System"].set_description("The chemical system");
     return rv;
 }
 

diff --git a/src/python/energy/export_energy.hpp b/src/python/energy/export_energy.hpp
@@ -25,4 +25,8 @@ inline void export_energy(python_module_reference m) {
     EXPORT_PROPERTY_TYPE(Energy, m);
 }
 
+inline void export_aoenergy(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(AOEnergy, m);
+}
+
 } // namespace simde
diff --git a/src/python/module.cpp b/src/python/module.cpp
@@ -25,6 +25,7 @@ PYBIND11_MODULE(simde, m) {
       "PySimDE: Python bindings for the Simulation development environment";
 
     export_energy(m);
+    export_aoenergy(m);
     export_molecular_basis_set(m);
 }
 

diff --git a/tests/cxx/unit/derivative/nuclear.cpp b/tests/cxx/unit/derivative/nuclear.cpp
@@ -19,8 +19,8 @@
 
 TEST_CASE("Nuclear Derivative Property Types") {
     test_property_type<simde::AOEnergyNuclearGradient>(
-      {"AOs", "system", "Arg 1"}, {"Derivative"});
+      {"AOs", "Chemical System", "Arg 1"}, {"Derivative"});
 
     test_property_type<simde::AOEnergyNuclearHessian>(
-      {"AOs", "system", "Arg 1", "Arg 2"}, {"Derivative"});
+      {"AOs", "Chemical System", "Arg 1", "Arg 2"}, {"Derivative"});
 }
diff --git a/tests/cxx/unit/energy/energy.cpp b/tests/cxx/unit/energy/energy.cpp
@@ -19,4 +19,6 @@
 
 using namespace simde;
 
-TEST_CASE("Energy") { test_property_type<Energy>({"system"}, {"Energy"}); }
+TEST_CASE("Energy") {
+    test_property_type<Energy>({"Chemical System"}, {"Energy"});
+}
diff --git a/tests/python/unit_tests/basis_set/test_basis_set.py b/tests/python/unit_tests/basis_set/test_basis_set.py
@@ -13,11 +13,12 @@
 # limitations under the License.
 
 import simde
-import pluginplay
 import unittest
 
-class TestEnergy(unittest.TestCase):
+class TestBasisSet(unittest.TestCase):
     def test_molecular_basis_set_pt(self):
         pt = simde.MolecularBasisSet()
         self.assertIn('Molecule', pt.inputs())
-        self.assertIn('Molecular Basis Set', pt.results())
+        self.assertEqual(len(pt.inputs()), 1)
+        self.assertIn('Molecular Basis Set', pt.results())
+        self.assertEqual(len(pt.results()), 1)
diff --git a/tests/python/unit_tests/energy/test_energy.py b/tests/python/unit_tests/energy/test_energy.py
@@ -19,5 +19,13 @@
 class TestEnergy(unittest.TestCase):
     def test_energy_pt(self):
         pt = simde.Energy()
-        self.assertIn('system', pt.inputs())
+        self.assertIn('Chemical System', pt.inputs())
         self.assertIn('Energy', pt.results())
+
+    def test_aoenergy_pt(self):
+        pt = simde.AOEnergy()
+        self.assertIn('Chemical System', pt.inputs())
+        self.assertIn('AOs', pt.inputs())
+        self.assertEqual(len(pt.inputs()), 2)
+        self.assertIn('Energy', pt.results())
+        self.assertEqual(len(pt.results()), 1)