Bump pyscf from 2.4.0 to 2.5.0

[dependabot]

Bumps pyscf from 2.4.0 to 2.5.0.

Release notes

Sourced from pyscf's releases.

PySCF v2.5.0 release

• Added
  • SA-CASSCF Nonadiabatic Coupling Vectors
  • The to_gpu function to convert pyscf objects to gpu4pyscf objects.
  • 4th, and 5th order XC derivatives.
• Improved
  • DIIS with damping for gapless systems.
  • CPHF solver with level shift for gapless systems.
  • The memory footprint for rsdf_builder and rsjk_builder.
  • Use UHF natural orbital for RHF chkfile initial guess.
  • Pipek Mezey + Stability check using Jacobi sweep.
  • The conversion between FCI strings and addresses for more than 64 orbitals.
  • The interface to the dftd3 and dftd4 dispersion correction modules.
  • Switch off the sparsity treatment in DFT numerical integration for small system.
  • Lattice-sum cutoff for non-orthogonal cell.
  • Allow turning off AO symmetry for PBC DFT.
• Fixes
  • cp2k basis parsers
  • k2gamma for dft classes.
  • Mole.magmom attribute serialization error.
  • post-hf Gradients with Cartesian GTOs.
  • Basis order problem in molden.load .
  • PBC DFT Becke grids rounding error.
  • PBC rsdf for un-sorted basis.
  • The get_bands function with k-point symmetry.

Changelog

Sourced from pyscf's changelog.

PySCF 2.5.0 (2024-02-03)

• Added
  • SA-CASSCF Nonadiabatic Coupling Vectors
  • The to_gpu function to convert pyscf objects to gpu4pyscf objects.
  • 4th, and 5th order XC derivatives.
• Improved
  • DIIS with damping for gapless systems.
  • CPHF solver with level shift for gapless systems.
  • The memory footprint for rsdf_builder and rsjk_builder.
  • Use UHF natural orbital for RHF chkfile initial guess.
  • Pipek Mezey + Stability check using Jacobi sweep.
  • The conversion between FCI strings and addresses for more than 64 orbitals.
  • The interface to the dftd3 and dftd4 dispersion correction modules.
  • Switch off the sparsity treatment in DFT numerical integration for small system.
  • Lattice-sum cutoff for non-orthogonal cell.
  • Allow turning off AO symmetry for PBC DFT.
• Fixes
  • cp2k basis parsers
  • k2gamma for dft classes.
  • Mole.magmom attribute serialization error.
  • post-hf Gradients with Cartesian GTOs.
  • Basis order problem in molden.load .
  • PBC DFT Becke grids rounding error.
  • PBC rsdf for un-sorted basis.
  • The get_bands function with k-point symmetry.

Commits

• 6f8ce43 Release 2.5
• 83c62be Backward compatibility issue in fci.cistring
• 56adbed SA-CASSCF Nonadiabatic Coupling Vectors (#2046)
• 63ce7fd fix cp2k basis parse (issue #2043) (#2045)
• c2d539e Add level shift to CPHF solver
• 5592023 DIIS with damping (#2053)
• f32c4c0 Improve magmom initialization (issue #2055)
• 751103d Fix bug for init_guess=atom (issue #2056)
• 68952e5 Check cylindrical symmetry of the orbitals for FCI solver (issue #2022)
• 7185c5c Fix df-grad for UHF when symmetry is enabled (issue #2054)
• Additional commits viewable in compare view

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (6210b25) 98.26% compared to head (703711b) 98.23%.

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #2176      +/-   ##
==========================================
- Coverage   98.26%   98.23%   -0.03%     
==========================================
  Files          88       88              
  Lines        4146     4146              
==========================================
- Hits         4074     4073       -1     
- Misses         72       73       +1     

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[natestemen]

No breaking changes in the release notes, so lets 🚢.