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Pull Request Overview
This PR adds a module for reading DFT quadrature grids from text files, intended as a workaround for grid extraction limitations in GauXC and potential future use for grid validation or custom grids.
- Implements
GridFromFilemodule that reads grid points with coordinates and weights from space-separated text files - Includes comprehensive unit tests covering file existence validation and grid parsing functionality
- Integrates the new module into the existing module loading infrastructure
Reviewed Changes
Copilot reviewed 4 out of 4 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
| src/scf/xc/grid_from_file.cpp | Main implementation of the GridFromFile module with file parsing logic |
| src/scf/xc/xc.hpp | Declares the GridFromFile module |
| src/scf/xc/xc.cpp | Registers the GridFromFile module in the module manager |
| tests/cxx/unit_tests/xc/grid_from_file.cpp | Unit tests for file reading and error handling |
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jwaldrop107
approved these changes
Sep 12, 2025
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|
r2g |
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|
🚀 [bumpr] Bumped! |
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Is this pull request associated with an issue(s)?
No.
Description
This PR adds a module that can read a DFT quadrature grid from a file. The module ignores the input molecule and simply reads the grid, i.e., the module does NOT assert that the grid makes sense for the input molecule.
At present, this module is primarily intended as a workaround for not being able to easily get the final integration grid from GauXC. Down the road, it may prove useful for checking grid correctness or allowing people to brute-force use custom grids.
TODOs
None assuming it passes CI.