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Update pyscf requirement from ~=2.7.0 to ~=2.8.0 in /scripts/nb-tester #2562

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@dependabot dependabot bot commented on behalf of github Jan 10, 2025

Updates the requirements on pyscf to permit the latest version.

Release notes

Sourced from pyscf's releases.

PySCF v2.8.0 release

  • Added
    • The ccpy extension (https://github.com/piecuch-group/ccpy) which enables various Coupled cluster methods
    • COSMO-RS functionality
    • DFMP2 and RPA for UHF reference
    • Add functions to read and write Cell geometry, allowing Direct or Cartesian in VASP input
    • Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods
    • libqcschema module to load qcschema json
  • Improved
    • Integral screening for Gaunt and Breit term
    • Performance and multi-threading efficiency of DFMP2 and RPA, gaining 4x - 8x speedups
    • Stability analysis for extended system, matching with molecular version
    • Update to Libxc 7.0
    • Adjust TDDFT amplitudes to follow the CIS convention
    • Accelerate DFT density and XC potential, especially for MGGA.
    • Automatically apply SCF initial guess from existing wavefunction.
    • Improve the first order derivatives of density fitting J/K matrices for non-hermitian density matrices.
    • Improve TDDFT diagonalization numerical stability.
    • Remove redundant integral computation for SR-only (such as HSE) and LR-only (such as wb97) RSH functionals
  • Fixes
    • ASE interfaces regarding to the API changes in ASE v3.11.0
    • Missing conj() for t2 amps in GCCSD and UCCSD routines
    • UCCSD damping
    • Fix biased implementation for the becke radi method.
    • Fix DFT define_xc_ interface and examples.
    • Fix SR-ERI integral screening estimator.
    • Fix CCSD two-particle density matrix for complex orbitals.
    • Take cell.rcut into account when generating becke grids for low-dimensional systems.
Changelog

Sourced from pyscf's changelog.

PySCF 2.8.0 (2025-01-14)

  • Added
    • The ccpy extension (https://github.com/piecuch-group/ccpy) which enables various Coupled cluster methods
    • COSMO-RS functionality
    • DFMP2 and RPA for UHF reference
    • Add functions to read and write Cell geometry, allowing Direct or Cartesian in VASP input
    • Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods
    • libqcschema module to load qcschema json
  • Improved
    • Integral screening for Gaunt and Breit term
    • Performance and multi-threading efficiency of DFMP2 and RPA, gaining 4x - 8x speedups
    • Stability analysis for extended system, matching with molecular version
    • Update to Libxc 7.0
    • Adjust TDDFT amplitudes to follow the CIS convention
    • Accelerate DFT density and XC potential, especially for MGGA.
    • Automatically apply SCF initial guess from existing wavefunction.
    • Improve the first order derivatives of density fitting J/K matrices for non-hermitian density matrices.
    • Improve TDDFT diagonalization numerical stability.
    • Remove redundant integral computation for SR-only (such as HSE) and LR-only (such as wb97) RSH functionals
  • Fixes
    • ASE interfaces regarding to the API changes in ASE v3.11.0
    • Missing conj() for t2 amps in GCCSD and UCCSD routines
    • UCCSD damping
    • Fix biased implementation for the becke radi method.
    • Fix DFT define_xc_ interface and examples.
    • Fix SR-ERI integral screening estimator.
    • Fix CCSD two-particle density matrix for complex orbitals.
    • Take cell.rcut into account when generating becke grids for low-dimensional systems.

PySCF 2.7.0 (2024-09-23)

  • Added
    • Superposition of Atomic Potentials (SAP) initial guess for SCF methods.
    • Supports pickle serialization for all methods.
    • ADC 1-particle density matrix and dipole moment.
    • Spin-separated 3-RDMs.
    • Traceless quadrupole moment for SCF methods.
    • Supports for fractional coordinates in Cell.
    • Population analysis for KSCF.
    • A, B matrices for k-point TDRKS.
    • AutoAux scheme for generating auxiliary basis sets.
  • Improved
    • Automatic cleanup for HDF5 temporary files.
    • Saves CI coefficients for SA-CASSCF to chkfile.
    • UHF/UKS initial guess with better spin-symmetry breaking code.
    • New attribute .cycles in SCF methods and CC methods to save iteration counts.
    • FFT performance.
    • CPHF convergence in nuclear hessian.

... (truncated)

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Updates the requirements on [pyscf](https://github.com/pyscf/pyscf) to permit the latest version.
- [Release notes](https://github.com/pyscf/pyscf/releases)
- [Changelog](https://github.com/pyscf/pyscf/blob/master/CHANGELOG)
- [Commits](pyscf/pyscf@v2.7.0...v2.8.0)

---
updated-dependencies:
- dependency-name: pyscf
  dependency-type: direct:production
...

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update Python code labels Jan 10, 2025
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