Dynamics

include/simde/dynamics/dynamics.hpp

@@ -0,0 +1,24 @@
+/*
+ * Copyright 2024 NWChemEx
+ *
+ * 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.
+ */
+
+/** @file dynamics.hpp
+ *
+ *  Convenience header for including all of the property types associated with
+ *  molecular dynamics.
+ */
+#pragma once
+
+#include <simde/dynamics/time_step.hpp>

include/simde/dynamics/time_step.hpp

@@ -0,0 +1,48 @@
+/*
+ * Copyright 2024 NWChemEx
+ *
+ * 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 <chemist/chemist.hpp>
+#include <pluginplay/pluginplay.hpp>
+
+namespace simde {
+
+DECLARE_PROPERTY_TYPE(TimeStep);
+
+PROPERTY_TYPE_INPUTS(TimeStep) {
+    using chem_system_t = const chemist::ChemicalSystem&;
+    auto rv =
+      pluginplay::declare_input().add_field<chem_system_t>("Chemical System");
+
+    rv["Chemical System"].set_description("The system at the current time");
+
+    return rv;
+}
+
+PROPERTY_TYPE_RESULTS(TimeStep) {
+    using chemical_system_t = chemist::ChemicalSystem;
+    using momentum_t        = chemist::PointSet<double>;
+
+    auto rv = pluginplay::declare_result()
+                .add_field<chemical_system_t>("New Chemical System")
+                .template add_field<momentum_t>("Momentum");
+    rv["New Chemical System"].set_description(
+      "The system at the next time step");
+    rv["Momentum"].set_description("The momentum of the system");
+    return rv;
+}
+
+} // namespace simde

include/simde/simde.hpp

@@ -17,5 +17,7 @@
 #pragma once
 #include <simde/basis_set/basis_set.hpp>
 #include <simde/chemical_system/chemical_system.hpp>
+#include <simde/derivative/derivative.hpp>
+#include <simde/dynamics/dynamics.hpp>
 #include <simde/energy/energy.hpp>
 #include <simde/types.hpp>

src/python/dynamics/export_dynamics.hpp

@@ -0,0 +1,28 @@
+/*
+ * Copyright 2024 NWChemEx
+ *
+ * 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/dynamics/time_step.hpp>
+
+namespace simde {
+
+inline void export_dynamics(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(TimeStep, m);
+}
+
+} // namespace simde

src/python/module.cpp

@@ -16,6 +16,7 @@
 
 #include "basis_set/export_basis_set.hpp"
 #include "chemical_system/export_chemical_system.hpp"
+#include "dynamics/export_dynamics.hpp"
 #include "energy/export_energy.hpp"
 #include "export_simde.hpp"
 
@@ -25,6 +26,7 @@ PYBIND11_MODULE(simde, m) {
     m.doc() =
       "PySimDE: Python bindings for the Simulation development environment";
     export_chemical_system(m);
+    export_dynamics(m);
     export_basis_set(m);
     export_energy(m);
 }

tests/cxx/unit_tests/dynamics/dynamics.cpp

@@ -0,0 +1,25 @@
+/*
+ * Copyright 2024 NWChemEx
+ *
+ * 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.
+ */
+
+#include "../test_property_type.hpp"
+#include <simde/dynamics/time_step.hpp>
+
+using namespace simde;
+
+TEST_CASE("Dynamics") {
+    test_property_type<TimeStep>({"Chemical System"},
+                                 {"New Chemical System", "Momentum"});
+}

tests/python/unit_tests/dynamics/__init__.py

@@ -0,0 +1,13 @@
+# Copyright 2024 NWChemEx
+#
+# 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/dynamics/test_dynamics.py

@@ -0,0 +1,24 @@
+# Copyright 2024 NWChemEx
+#
+# 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 TestTimeStep(BaseTestPropertyType):
+
+    def setUp(self):
+        self.pt = simde.TimeStep()
+        self.input_labels = ['Chemical System']
+        self.result_labels = ['New Chemical System', 'Momentum']