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Switch off sparse algorithm in DFT numerical integration for small systems #1962

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sunqm merged 2 commits into pyscf:master from sunqm:sparse-ao

Nov 18, 2023

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sunqm commented Nov 18, 2023

Sparse numerical integration algorithm is slower than the dense one based on np.dot in small systems.
Fix the encoding problem for cuda environment caused by issue nvrtc.nvrtcCompileProgram is changing the preferred encoding from UTF-8 to ANSI_X3.4-1968 NVIDIA/cuda-python#29

sunqm added 2 commits

November 18, 2023 14:15


          Explicit file encoding for cuda mixed environment due to issue NVIDIA…

574fa5a

…/cuda-python#29


          Swith off sparsity algorithm for small system (issue pyscf#1956)

9d1415c

fishjojo approved these changes

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sunqm mentioned this pull request

DFT running slow in SLURM system #1956

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sunqm merged commit 4e4599e into pyscf:master

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sunqm deleted the sparse-ao branch

November 18, 2023 23:49

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