diff --git a/include/simde/energy/energy_class.hpp b/include/simde/energy/energy_class.hpp index fdb1b699..8ec8af84 100644 --- 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("system"); - rv["system"].set_description("The molecular system"); + auto rv = + pluginplay::declare_input().add_field("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 index a6a1447b..d8d42c1d 100644 --- 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 index a0c4ea8d..eaf734f4 100644 --- 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 index 6b16ea01..761182e3 100644 --- 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( - {"AOs", "system", "Arg 1"}, {"Derivative"}); + {"AOs", "Chemical System", "Arg 1"}, {"Derivative"}); test_property_type( - {"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 index c0a4143f..f1904148 100644 --- 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({"system"}, {"Energy"}); } +TEST_CASE("Energy") { + test_property_type({"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 index e39ae8c3..69c8d887 100644 --- 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()) \ No newline at end of file + self.assertEqual(len(pt.inputs()), 1) + self.assertIn('Molecular Basis Set', pt.results()) + self.assertEqual(len(pt.results()), 1) \ No newline at end of file diff --git a/tests/python/unit_tests/energy/test_energy.py b/tests/python/unit_tests/energy/test_energy.py index 0a08b254..09c327cd 100644 --- 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)