Update pyscf requirement from >=2.4 to >=2.14.0

[dependabot]

Updates the requirements on pyscf to permit the latest version.

Release notes

Sourced from pyscf's releases.

PySCF v2.14.0 release

• Added
  • Gamma-point G0W0 for GWAC
  • Bethe-Salpeter equation (BSE) for molecular GW module. Support both spin-restricted and spin-unrestricted.
  • KRPA/KURPA: new routine for spin-restricted/unrestricted k-point RPA
  • PBC RPA for smeared systems
  • RCCSDT(Q) correction implementation
  • MC26 and COF26 on-top functionals
  • normalize CF22D functional and enable its built-in D3 dispersion
  • spin-orbit coupling (SOC) Hamiltonian for GCCSD
  • Implement CABS Singles correction (#3265)
  • symmetry breaking via homo-lumo-mixing (#3271)
  • Nuclear Gradients of GTH PP for molecules
  • qavg-vSZPs basis and ecp-q-vSZP
  • Analytic gradients for CASCI with UHF/RKS/UKS orbitals
  • self-consistent dipole corrections for slab/2D systems (#3260)
• Improvements
  • Windows support: DLL wrapper, compatibility
  • GW improvements, including
    • PBC G0W0 (#3222). Improve CPU and memory efficiency for KRGWAC and KUGWAC.
    • GW improvements: self-consistent PBC GW routines (#3244)
    • molecular GW routines (#3236)
  • Support complex orbitals in GCCSD
  • gto/ecp: fix premature convergence in radial quadrature at large exponents (#3250)
  • Refactoring high-order CC implementations
  • KRPA and KURPA: improve the numerical stablity of ACFD EXX
  • SCF logging and add HOMO-LUMO gap reporting (#3281)
  • Make wb97x-d4 configurable. DFTD4 recommended variants can be enabled by the parameter dispersion.DFTD4_RECOMMENDATIONS.
  • Molecular Pipek-Mezey localization code refactored.
  • Pipek-Mezey Wannier functions for PBC k-point orbitals constructed using CIAH algorithm. Wannier interpolation for PBC k-point calculations.
  • allow customizing functionals by param name.
• Fixes
  • Load basis sets from the Basis Set Exchange (BSE) when elements are missing from local .dat files
  • init_guess_by_mod_huckel function can now be called without arguments
  • fixed memory over allocation in PCM gradients (fixes #3246)
  • Fixed KeyError for MM ECPs in project_to_atomic_orbitals (#3243)
  • Molden parser now handles files without the Sym field
  • pbc/df: chunk kpt-pairs in CCGDFBuilder.outcore_auxe2 to avoid OOM (#3257)
  • Atomic approximation for GHF X2C
  • meta-GGA second derivative ordering for custom XC
  • bad atomic radii assigned to ghost atom, which causes a bad Becke partition and a negative BSSE (#3302)
  • density fitting UKS hessian

Changelog

Sourced from pyscf's changelog.

PySCF 2.14.0 (2026-07-17)

• Added
  • Gamma-point G0W0 for GWAC
  • Bethe-Salpeter equation (BSE) for molecular GW module. Support both spin-restricted and spin-unrestricted.
  • KRPA/KURPA: new routine for spin-restricted/unrestricted k-point RPA
  • PBC RPA for smeared systems
  • RCCSDT(Q) correction implementation
  • MC26 and COF26 on-top functionals
  • normalize CF22D functional and enable its built-in D3 dispersion
  • spin-orbit coupling (SOC) Hamiltonian for GCCSD
  • Implement CABS Singles correction (#3265)
  • symmetry breaking via homo-lumo-mixing (#3271)
  • Nuclear Gradients of GTH PP for molecules
  • qavg-vSZPs basis and ecp-q-vSZP
  • Analytic gradients for CASCI with UHF/RKS/UKS orbitals
  • self-consistent dipole corrections for slab/2D systems (#3260)
• Improvements
  • Windows support: DLL wrapper, compatibility
  • GW improvements, including
    • PBC G0W0 (#3222). Improve CPU and memory efficiency for KRGWAC and KUGWAC.
    • GW improvements: self-consistent PBC GW routines (#3244)
    • molecular GW routines (#3236)
  • Support complex orbitals in GCCSD
  • gto/ecp: fix premature convergence in radial quadrature at large exponents (#3250)
  • Refactoring high-order CC implementations
  • KRPA and KURPA: improve the numerical stablity of ACFD EXX
  • SCF logging and add HOMO-LUMO gap reporting (#3281)
  • Make wb97x-d4 configurable. DFTD4 recommended variants can be enabled by the parameter dispersion.DFTD4_RECOMMENDATIONS.
  • Molecular Pipek-Mezey localization code refactored.
  • Pipek-Mezey Wannier functions for PBC k-point orbitals constructed using CIAH algorithm. Wannier interpolation for PBC k-point calculations.
  • allow customizing functionals by param name.
• Fixes
  • Load basis sets from the Basis Set Exchange (BSE) when elements are missing from local .dat files
  • init_guess_by_mod_huckel function can now be called without arguments
  • fixed memory over allocation in PCM gradients (fixes #3246)
  • Fixed KeyError for MM ECPs in project_to_atomic_orbitals (#3243)
  • Molden parser now handles files without the Sym field
  • pbc/df: chunk kpt-pairs in CCGDFBuilder.outcore_auxe2 to avoid OOM (#3257)
  • Atomic approximation for GHF X2C
  • meta-GGA second derivative ordering for custom XC
  • bad atomic radii assigned to ghost atom, which causes a bad Becke partition and a negative BSSE (#3302)
  • density fitting UKS hessian

PySCF 2.13.1 (2026-06-01)

• Fixes
  • Missing CP2K basis set data in wheel distributions
  • Small-rotor error.

... (truncated)

Commits

• c63a953 Release 2.14.0 (#3297)
• 39442a2 Add PBC lo + Refactor molecular lo (#3127)
• d34b735 example/gw: update 00-simpole_gw.py to new GW implementation interface (#3335)
• a1fcdb0 allow customizing functional by param name (#3323)
• e05f35d Update github actions
• 7e665e9 Added self-consistent dipole corrections for slab/2D systems (#3260)
• a74156a fix(tdscf): retain raw residual fallback
• ec000e8 fix(fci): preserve SCIvector type in array_wrap (#3327)
• d537d6a Analytic gradients for CASCI with UHF/RKS/UKS orbitals (#3313)
• 3b870aa fixes bug where AO labels create unexpected matches (#3325)
• Additional commits viewable in compare view

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