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Support new functionalities in cuEST v0.2.0
- #859
#859
Draft
henryw7
wants to merge 12 commits into
pyscf:master
pyscf/gpu4pyscf:master
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bytedance:cuest_v0_1_1
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Support new functionalities in cuEST v0.2.0
#859
henryw7
wants to merge 12 commits into
pyscf:master
pyscf/gpu4pyscf:master
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bytedance:cuest_v0_1_1
bytedance/gpu4pyscf:cuest_v0_1_1
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Commits on Aug 10, 2026
Fix all old tests
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4efb58e
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Commits on Aug 17, 2026
Merge branch 'master' into cuest_v0_1_1
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Support DF MO, for HF at least
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Add tests to check the MO 4c integral is correctly formed
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Commits on Aug 24, 2026
Merge master
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Commits on Aug 25, 2026
Support range-separated DF MO integrals
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DF range_separated_mode working for energy only, not for gradient
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Range-separated DFT energy supported in cuest, gradient not yet, test not yet
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Commits on Aug 26, 2026
Small fix for performance
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Stop checking is_hybrid booleans, given there's confusion in definition
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Add range-separated functional energy tests
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CuEST supports range-separated functional gradient
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