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pyscf
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Support stress for Becke grids
- #921
#921
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sunqm
merged 6 commits into
pyscf:master
pyscf/gpu4pyscf:master
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bytedance:pbc_becke_stress
bytedance/gpu4pyscf:pbc_becke_stress
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Sep 26, 2026
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Support stress for Becke grids
#921
sunqm
merged 6 commits into
pyscf:master
pyscf/gpu4pyscf:master
from
bytedance:pbc_becke_stress
bytedance/gpu4pyscf:pbc_becke_stress
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Commits
Commits on Sep 24, 2026
Support stress for Becke weight, support spherical basis for PBCeval_gto_strain_tensor kernel
henryw7
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75963ce
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KRKS LDA and GGA stress supported (with or without grid response)
henryw7
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c7e6d06
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Stress + tests with RKS/KRKS working
henryw7
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37c1a55
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Support UKS and KUKS
henryw7
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4dabfe2
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Commits on Sep 25, 2026
Fix unstable tests
henryw7
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ba13799
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Change the test to a much more stable one
henryw7
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39c37e5
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