adds pt for creating a molecular grid#170
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ryanmrichard merged 1 commit intomasterfrom Sep 12, 2025
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Pull Request Overview
This PR introduces a new property type MolecularGrid for building molecular grids within the SIMDE computational chemistry framework. The property type takes a molecule as input and produces a grid suitable for integration operations.
- Adds
MolecularGridproperty type with appropriate input/output specifications - Creates header structure for integration grids module
- Includes unit tests to validate the property type implementation
Reviewed Changes
Copilot reviewed 4 out of 4 changed files in this pull request and generated no comments.
| File | Description |
|---|---|
| include/simde/integration_grids/molecular_grid.hpp | Defines the MolecularGrid property type with molecule input and grid output |
| include/simde/integration_grids/integration_grids.hpp | Creates module header that includes molecular_grid.hpp |
| include/simde/simde.hpp | Adds integration_grids module to main header |
| tests/cxx/unit_tests/integration_grids/molecular_grid.cpp | Unit test for MolecularGrid property type |
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jwaldrop107
approved these changes
Sep 12, 2025
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|
🚀 [bumpr] Bumped! |
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Description
Adds a property type for building a molecular grid.
TODOs
Nopers.