Bump pyscf from 2.5.0 to 2.6.0

[dependabot]

Bumps pyscf from 2.5.0 to 2.6.0.

Release notes

Sourced from pyscf's releases.

PySCF v2.6.0 release

• Added
  • SMD and PCM solvent model
  • Nuclear Hessian for SMD and PCM solvent models
• Improved
  • DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as WB97M-D3BJ, WB97M-D4 to the xc attribute.
  • Optimized density fitting performance.
  • Memory usage for RPA.
  • FCI coefficients transformation for more than 64 orbitals.
  • Multi-grid DFT performance greatly optimized.
• Fixes
  • CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
  • "atom" initial guess for ECP with super-heavy atoms.
  • Complex conjugation issues in single k-point JK-build in PBC DF.
  • CCSD(T) for complex orbitals.
  • Dipole moment in SFX2C.
  • High-order XC derivatives.
  • Integer overflow in FCI large address.
  • Multi-collinear XC higher order derivatives.
  • Smearing with predefined chemical potential.
  • Fix frozen attribute for MP2 density matrices.

Changelog

Sourced from pyscf's changelog.

PySCF 2.6.0 (2024-06-01)

• Added
  • SMD and PCM solvent model
  • Nuclear Hessian for SMD and PCM solvent models
• Improved
  • DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as WB97M-D3BJ, WB97M-D4 to the xc attribute.
  • Optimized density fitting performance.
  • Memory usage for RPA.
  • FCI coefficients transformation for more than 64 orbitals.
  • Multi-grid DFT performance greatly optimized.
• Fixes
  • CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
  • "atom" initial guess for ECP with super-heavy atoms.
  • Complex conjugation issues in single k-point JK-build in PBC DF.
  • CCSD(T) for complex orbitals.
  • Dipole moment in SFX2C.
  • High-order XC derivatives.
  • Integer overflow in FCI large address.
  • Multi-collinear XC higher order derivatives.
  • Smearing with predefined chemical potential.
  • Fix frozen attribute for MP2 density matrices.

Commits

• cdadc11 Release 2.6
• 4625a80 DF dataset naming issue for rsh xc (fix #2236) (#2240)
• ae726c1 Fix frozen for FNO (#2217)
• 0245c92 The spin_samples attribute for DKS
• e9259ab Fix an import issue for X2C_KS (issue #2223)
• 635a873 Update install dependencies
• a64f740 reomve some traces of unicode (py2) and some unused imports
• d6383c3 improve DFT APIs (#2187)
• 8a56ec3 Restore functionality for CDFT example (#2210)
• 1619b1b Density fitting performance optimization (re issue #1915) (#2205)
• Additional commits viewable in compare view

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 98.30%. Comparing base (03b3548) to head (57b6654).
Report is 47 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main    #2396   +/-   ##
=======================================
  Coverage   98.30%   98.30%           
=======================================
  Files          87       87           
  Lines        4003     4003           
=======================================
  Hits         3935     3935           
  Misses         68       68           

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