Update pyscf requirement from ~=2.12.1 to ~=2.13.0 in /scripts/nb-tester

[dependabot]

Updates the requirements on pyscf to permit the latest version.

Release notes

Sourced from pyscf's releases.

PySCF v2.13.0 release

• Added
  • ASE band structure interface
  • SOC-ECP for PBC DFT methods
  • get_rho_with_derivatives() function
  • PCM ISWIG surface discretization method
  • grid_response support for the Stratmann grid partition scheme
  • Cartesian basis support in the PCM solvent module
  • gw_ac and ugw_ac methods
  • meta-GGA support in multigrid methods (currently computed in a slower mode)
  • SGX gradients
• Improvements
  • Warnings for basis-element mismatch
  • Updated GTH basis set and pseudopotential databases
  • Enforced real orbitals for time-reversal symmetric KSCF
  • Added sanity checks to prevent bugs in the Newton solver for PBC mean-field methods
  • Updated ccECP from pseudopotentiallibrary.org
  • Improved PBC 2c2e integral accuracy for better numerical stability in PBC-GDF methods
  • SGX implementation for improved numerical accuracy and performance
  • Canonical orthogonalization by default in the SCF eigenvalue solver
  • Support specifying "autoaux" as a key for auxiliary basis set
• Fixes
  • RSJK initialization
  • Skipped printing of velocity and magnetic dipole moments when ECP is detected
  • mo_coeff reshape size in PBC SCF HF DF-JK
  • XYZ file parser
  • A bug where PCM assigned incorrect radii to ECP atoms
  • Inconsistent symmetry axis assignment for D₂h molecules (#2773)
  • Load default cell and k-points in KGHF.get_hcore
  • POSCAR parser bug
  • Handle ghost atoms in the QM/MM interface
  • Errors in AO values caused by an incorrect diffuseness estimator
  • Edge case involving empty arrays in DF-JK construction for PBC DF
  • Incorrect DF-MP2 energy when using jkfit in HF and rifit in MP2
  • Edge case for the frozen attribute (frozen=0)
  • PBC nuclear gradients in fft_jk.get_k_e1 with exxdiv=ewald
• API Updates
  • Set multigrid2 as the default multigrid integrator
  • Smearing functions are moved to a separate module
  • Set default auxbasis_response level to 2 (full response) in density-fitting Hessian methods
  • Dump nelecas in mcscf chkfile
  • Allow to skip .run() for intermediate instances in method chains
  • In method pipelines, .run() of intermediate steps is now executed automatically
  • Linear dependency for orbital bases are removed by default in SCF

Changelog

Sourced from pyscf's changelog.

PySCF 2.13.0 (2026-04-20)

• Added
  • ASE band structure interface
  • SOC-ECP for PBC DFT methods
  • get_rho_with_derivatives() function
  • PCM ISWIG surface discretization method
  • grid_response support for the Stratmann grid partition scheme
  • Cartesian basis support in the PCM solvent module
  • gw_ac and ugw_ac methods
  • meta-GGA support in multigrid methods (currently computed in a slower mode)
  • SGX gradients
• Improvements
  • Warnings for basis-element mismatch
  • Updated GTH basis set and pseudopotential databases
  • Enforced real orbitals for time-reversal symmetric KSCF
  • Added sanity checks to prevent bugs in the Newton solver for PBC mean-field methods
  • Updated ccECP from pseudopotentiallibrary.org
  • Improved PBC 2c2e integral accuracy for better numerical stability in PBC-GDF methods
  • SGX implementation for improved numerical accuracy and performance
  • Canonical orthogonalization by default in the SCF eigenvalue solver
  • Support specifying "autoaux" as a key for auxiliary basis set
• Fixes
  • RSJK initialization
  • Skipped printing of velocity and magnetic dipole moments when ECP is detected
  • mo_coeff reshape size in PBC SCF HF DF-JK
  • XYZ file parser
  • A bug where PCM assigned incorrect radii to ECP atoms
  • Inconsistent symmetry axis assignment for D₂h molecules (#2773)
  • Load default cell and k-points in KGHF.get_hcore
  • POSCAR parser bug
  • Handle ghost atoms in the QM/MM interface
  • Errors in AO values caused by an incorrect diffuseness estimator
  • Edge case involving empty arrays in DF-JK construction for PBC DF
  • Incorrect DF-MP2 energy when using jkfit in HF and rifit in MP2
  • Edge case for the frozen attribute (frozen=0)
  • PBC nuclear gradients in fft_jk.get_k_e1 with exxdiv=ewald
• API Updates
  • Set multigrid2 as the default multigrid integrator
  • Smearing functions are moved to a separate module
  • Set default auxbasis_response level to 2 (full response) in density-fitting Hessian methods
  • Dump nelecas in mcscf chkfile
  • Allow to skip .run() for intermediate instances in method chains
  • In method pipelines, .run() of intermediate steps is now executed automatically
  • Linear dependency for orbital bases are removed by default in SCF

PySCF 2.12.1 (2026-01-27)

• Fixes

... (truncated)

Commits

• e620426 Release 2.13.0 (#3190)
• 8ede098 Support specifying "autoaux" as a key for basis set
• dbc0ad3 Improve PBC 2c2e integral accuracy (#3186)
• 1b0caae Disable density-based grid pruning by default (#3192)
• 54c2aa3 Faster SGX and SGX Gradients (#3076)
• 9fe5b82 Canonical orthogonalization for eigenvalue solver in SCF (#3191)
• 18a99eb basis parser does not load bse due to commit 2fe92bcf
• 06f05dc Mole.to_gpu only works for gpu4pyscf 1.5 or newer
• c8a4215 add MGGA support to multigrid.py (#3188)
• 8ae29f6 Fix PBC nuclear gradients fft_jk.get_k_e1 with exxdiv=ewald (#3158)
• Additional commits viewable in compare view

Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting @dependabot rebase.

---

Dependabot commands and options

You can trigger Dependabot actions by commenting on this PR:

• @dependabot rebase will rebase this PR
• @dependabot recreate will recreate this PR, overwriting any edits that have been made to it
• @dependabot show <dependency name> ignore conditions will show all of the ignore conditions of the specified dependency
• @dependabot ignore this major version will close this PR and stop Dependabot creating any more for this major version (unless you reopen the PR or upgrade to it yourself)
• @dependabot ignore this minor version will close this PR and stop Dependabot creating any more for this minor version (unless you reopen the PR or upgrade to it yourself)
• @dependabot ignore this dependency will close this PR and stop Dependabot creating any more for this dependency (unless you reopen the PR or upgrade to it yourself)

[qiskit-bot]

Thanks for contributing to Qiskit documentation!

Before your PR can be merged, it will first need to pass continuous integration tests and be reviewed. Sometimes the review process can be slow, so please be patient. Thanks! 🙌

[dependabot]

OK, I won't notify you again about this release, but will get in touch when a new version is available. If you'd rather skip all updates until the next major or minor version, let me know by commenting @dependabot ignore this major version or @dependabot ignore this minor version. You can also ignore all major, minor, or patch releases for a dependency by adding an ignore condition with the desired update_types to your config file.

If you change your mind, just re-open this PR and I'll resolve any conflicts on it.