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ryanmrichard
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Sep 12, 2025
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Pull Request Overview
This PR refactors the generation of AO integrals to optionally use OpenMP for threading, controlled by the INTEGRALS_ENABLE_OPENMP CMake flag and OMP_NUM_THREADS environment variable.
- Replaces sequential shell iteration with parallelized shell combination processing
- Adds OpenMP support with thread-safe engine allocation (one engine per thread)
- Introduces CMake configuration for optional OpenMP dependency and CI testing
Reviewed Changes
Copilot reviewed 4 out of 4 changed files in this pull request and generated 3 comments.
| File | Description |
|---|---|
| src/integrals/libint/libint.cpp | Refactors integral computation to use OpenMP threading with per-thread engines and flattened shell iteration |
| CMakeLists.txt | Adds INTEGRALS_ENABLE_OPENMP option and OpenMP dependency configuration |
| .github/workflows/pull_request.yaml | Adds CI job to test OpenMP-enabled builds |
| .github/enable_openmp.cmake | Configuration file to enable OpenMP for CI testing |
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Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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🚀 [bumpr] Bumped! |
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Description
Refactors the generation of AO integrals to optional use OpenMP for threading. OpenMP is optionally included with the
INTEGRALS_ENABLE_OPENMPCMake flag and controlled withOMP_NUM_THREADS.