Fix: EXX PW occupation number issue in nspin==2 && support for CUDA-Aware MPI marco#6750
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mohanchen merged 316 commits intodeepmodeling:developfrom Dec 1, 2025
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This reverts commit d7b402d.
… s matrices no longer needed
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This reverts commit a8d71b2.
mohanchen
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Dec 1, 2025
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Tested on FM systems (Fe2), results are consistent with Quantum ESPRESSO.
Now CUDA-Aware MPI will be enabled only when marco __CUDA_MPI is defined. (Seems that CUDA-Aware MPI causes various memory issues. )
Tests will be added after this PR gets merged.