Merge pull request #134 from NWChemEx/pt_bindings

Python bindings for property types

src/python/atoms/export_atoms.hpp

@@ -0,0 +1,39 @@
+/*
+ * Copyright 2023 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include "../export_simde.hpp"
+#include <pluginplay/pluginplay.hpp>
+#include <simde/atoms/atoms.hpp>
+
+namespace simde {
+
+inline void export_atoms(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(AtomFromZ, m);
+    EXPORT_PROPERTY_TYPE(AtomFromSym, m);
+    EXPORT_PROPERTY_TYPE(AtomDenFromZ, m);
+    EXPORT_PROPERTY_TYPE(AtomDenFromSym, m);
+    EXPORT_PROPERTY_TYPE(ElecConfigFromZ, m);
+    EXPORT_PROPERTY_TYPE(ElecConfigFromSym, m);
+    EXPORT_PROPERTY_TYPE(FracConfigFromZ, m);
+    EXPORT_PROPERTY_TYPE(FracConfigFromSym, m);
+    EXPORT_PROPERTY_TYPE(FullConfigFromZ, m);
+    EXPORT_PROPERTY_TYPE(FullConfigFromSym, m);
+    EXPORT_PROPERTY_TYPE(SymbolFromZ, m);
+    EXPORT_PROPERTY_TYPE(ZFromSymbol, m);
+}
+
+} // namespace simde

src/python/basis_set/export_basis_set.hpp

@@ -17,11 +17,14 @@
 #pragma once
 #include "../export_simde.hpp"
 #include <pluginplay/pluginplay.hpp>
+#include <simde/basis_sets/atomic_basis_set.hpp>
 #include <simde/basis_sets/molecular_basis_set.hpp>
 
 namespace simde {
 
-inline void export_molecular_basis_set(python_module_reference m) {
+inline void export_basis_set(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(AtomicBasisSetFromZ, m);
+    EXPORT_PROPERTY_TYPE(AtomicBasisSetFromSym, m);
     EXPORT_PROPERTY_TYPE(MolecularBasisSet, m);
 }
 

src/python/density/export_density.hpp

@@ -0,0 +1,31 @@
+/*
+ * Copyright 2023 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include "../export_simde.hpp"
+#include <pluginplay/pluginplay.hpp>
+#include <simde/density/density.hpp>
+
+namespace simde {
+
+inline void export_density(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(SCFDensity, m);
+    EXPORT_PROPERTY_TYPE(InitialDensity, m);
+    EXPORT_PROPERTY_TYPE(SCFGuessDensity, m);
+    EXPORT_PROPERTY_TYPE(SCFDensityStep, m);
+}
+
+} // namespace simde

src/python/derivative/export_derivative.hpp

@@ -0,0 +1,29 @@
+/*
+ * Copyright 2023 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include "../export_simde.hpp"
+#include <pluginplay/pluginplay.hpp>
+#include <simde/derivative/derivative.hpp>
+
+namespace simde {
+
+inline void export_derivative(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(AOEnergyNuclearGradient, m);
+    EXPORT_PROPERTY_TYPE(AOEnergyNuclearHessian, m);
+}
+
+} // namespace simde

src/python/energy/export_energy.hpp

@@ -23,9 +23,6 @@ namespace simde {
 
 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);
 }
 

src/python/module.cpp

@@ -14,19 +14,25 @@
  * limitations under the License.
  */
 
+#include "atoms/export_atoms.hpp"
 #include "basis_set/export_basis_set.hpp"
+#include "density/export_density.hpp"
+#include "derivative/export_derivative.hpp"
 #include "energy/export_energy.hpp"
 #include "export_simde.hpp"
+#include "operators/export_operators.hpp"
 
 namespace simde {
 
 PYBIND11_MODULE(simde, m) {
     m.doc() =
       "PySimDE: Python bindings for the Simulation development environment";
-
+    export_atoms(m);
+    export_basis_set(m);
+    export_density(m);
+    export_derivative(m);
     export_energy(m);
-    export_aoenergy(m);
-    export_molecular_basis_set(m);
+    export_operators(m);
 }
 
 } // namespace simde

src/python/operators/export_operators.hpp

@@ -0,0 +1,29 @@
+/*
+ * Copyright 2023 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include "../export_simde.hpp"
+#include <pluginplay/pluginplay.hpp>
+#include <simde/operators/operators.hpp>
+
+namespace simde {
+
+inline void export_operators(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(FockOp, m);
+    EXPORT_PROPERTY_TYPE(SystemHamiltonian, m);
+}
+
+} // namespace simde

tests/python/unit_tests/atoms/__init__.py

@@ -0,0 +1,13 @@
+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.

tests/python/unit_tests/atoms/test_atoms.py

@@ -0,0 +1,88 @@
+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import simde
+from test_property_type import BaseTestPropertyType
+
+class TestAtomFromZ(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.AtomFromZ()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Atom']
+
+class TestAtomFromSym(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.AtomFromSym()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Atom']
+
+class TestAtomDenFromZ(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.AtomDenFromZ()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Atomic Density']
+
+class TestAtomDenFromSym(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.AtomDenFromSym()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Atomic Density']
+
+class TestElecConfigFromZ(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.ElecConfigFromZ()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Electronic Configuration']
+
+class TestElecConfigFromSym(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.ElecConfigFromSym()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Electronic Configuration']
+
+class TestFracConfigFromZ(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.FracConfigFromZ()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Electronic Configuration']
+
+class TestFracConfigFromSym(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.FracConfigFromSym()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Electronic Configuration']
+
+class TestFullConfigFromZ(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.FullConfigFromZ()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Electronic Configuration']
+
+class TestFullConfigFromSym(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.FullConfigFromSym()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Electronic Configuration']
+
+class testSymbolFromZ(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.SymbolFromZ()
+        self.input_labels = ['Z']
+        self.result_labels = ['Symbol']
+
+class testZFromSymbol(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.ZFromSymbol()
+        self.input_labels = ['Symbol']
+        self.result_labels = ['Z']

tests/python/unit_tests/basis_set/test_basis_set.py

@@ -13,12 +13,22 @@
 # limitations under the License.
 
 import simde
-import unittest
+from test_property_type import BaseTestPropertyType
 
-class TestBasisSet(unittest.TestCase):
-    def test_molecular_basis_set_pt(self):
-        pt = simde.MolecularBasisSet()
-        self.assertIn('Molecule', pt.inputs())
-        self.assertEqual(len(pt.inputs()), 1)
-        self.assertIn('Molecular Basis Set', pt.results())
-        self.assertEqual(len(pt.results()), 1)
+class TestAtomicBasisSetFromZ(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.AtomicBasisSetFromZ()
+        self.input_labels= ['Atom ID']
+        self.result_labels = ['Atomic Basis Set']
+
+class TestAtomicBasisSetFromSym(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.AtomicBasisSetFromSym()
+        self.input_labels= ['Atom ID']
+        self.result_labels = ['Atomic Basis Set']
+
+class TestMolecularBasisSet(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.MolecularBasisSet()
+        self.input_labels= ['Molecule']
+        self.result_labels = ['Molecular Basis Set']

tests/python/unit_tests/density/__init__.py

@@ -0,0 +1,13 @@
+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.

tests/python/unit_tests/density/test_atoms.py

@@ -0,0 +1,40 @@
+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+import simde
+from test_property_type import BaseTestPropertyType
+
+class TestSCFDensity(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.SCFDensity()
+        self.input_labels = ['Phi0']
+        self.result_labels = ['Density']
+
+class TestInitialDensity(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.InitialDensity()
+        self.input_labels = ['Hamiltonian']
+        self.result_labels = ['Density']
+
+class TestSCFGuessDensity(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.SCFGuessDensity()
+        self.input_labels = ['Hamiltonian', 'Input Space']
+        self.result_labels = ['Output Density']
+
+class TestSCFDensityStep(BaseTestPropertyType):
+    def setUp(self):
+        self.pt = simde.SCFDensityStep()
+        self.input_labels = ['Hamiltonian', 'Input Space']
+        self.result_labels = ['Output Density']

tests/python/unit_tests/derivative/__init__.py

@@ -0,0 +1,13 @@
+# Copyright 2023 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.