diff --git a/include/simde/integration_grids/integration_grids.hpp b/include/simde/integration_grids/integration_grids.hpp new file mode 100644 index 0000000..71cf2c4 --- /dev/null +++ b/include/simde/integration_grids/integration_grids.hpp @@ -0,0 +1,18 @@ +/* + * Copyright 2025 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 diff --git a/include/simde/integration_grids/molecular_grid.hpp b/include/simde/integration_grids/molecular_grid.hpp new file mode 100644 index 0000000..178676a --- /dev/null +++ b/include/simde/integration_grids/molecular_grid.hpp @@ -0,0 +1,37 @@ +/* + * Copyright 2025 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 +#include +#include + +namespace simde { + +DECLARE_PROPERTY_TYPE(MolecularGrid); + +PROPERTY_TYPE_INPUTS(MolecularGrid) { + using input_type = + chemist::ChemistClassTraits::const_view_type; + return pluginplay::declare_input().add_field("Molecule"); +} + +PROPERTY_TYPE_RESULTS(MolecularGrid) { + using result_type = chemist::Grid; + return pluginplay::declare_result().add_field("Grid"); +} + +} // namespace simde diff --git a/include/simde/simde.hpp b/include/simde/simde.hpp index b030847..0921dc7 100644 --- a/include/simde/simde.hpp +++ b/include/simde/simde.hpp @@ -20,6 +20,7 @@ #include #include #include +#include #include #include #include diff --git a/tests/cxx/unit_tests/integration_grids/molecular_grid.cpp b/tests/cxx/unit_tests/integration_grids/molecular_grid.cpp new file mode 100644 index 0000000..cd693d4 --- /dev/null +++ b/tests/cxx/unit_tests/integration_grids/molecular_grid.cpp @@ -0,0 +1,24 @@ +/* + * Copyright 2025 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. + */ + +#include "../test_property_type.hpp" +#include + +using property_type = simde::MolecularGrid; + +TEST_CASE("MolecularGrid") { + test_property_type({"Molecule"}, {"Grid"}); +}