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v1.5.2

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@sunqm sunqm released this 26 Dec 17:00
· 238 commits to master since this release
v1.5.2
69036d5
  • Improvements
    • Accelerate grid response computation efficiency in DFT gradients calculations
    • PCM low memory mode that avoids storing ngrids^2 intermediates
    • Introduced SortedMole and SortedCell classes to support general contracted basis
    • Refactored SMD classes to improve compatibility with PySCF SMD implementation across multiple PySCF versions
  • Fixes
    • int32 overflow error for empty_mapped function
    • Internal state gets overwritten during int3c2e batch evaluation
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