Pyscf

------------------------
* 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.

------------------------
* 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.
- Eigenvalue solver for linear response theory.
- Enhance TDDFT code with symmetry adaptation in diagonalization.
- More efficient PBC-CDERI loading.
* Fixes
- The missing atomic radius parameters for the Treutler-Ahlrichs scheme in DFT grids
- Symmetry adapted GHF with complex orbitals.
- Complex-valued FCI matvec operation.
- Bug in Smearing-RHF for odd number of electrons and disable Smearing-ROHF.
- MP2 FNO bug when pct_occ=1 .
- DHF dipole moment.
- Bug in PBC ECP integral.
- Bug in parser for spin-orbit ECPs.
- Wrong transition dipoles of triplet TDDFT states.
- GHF-X2C dipole moment.
- FCI symmetry validation code for cylindrical symmetry.
- Missing complex conjugation for complex orbitals in SymAdaptedGHF.
- Custom UHF objects using the Hamiltonian in FCIDUMP.

------------------------
* Fixes
- Compatibility issues for NumPy 2.0 release.

------------------------
* Improved
- Allow for custom options for opening h5py file.
- Linear dependency threshold for density fitting auxiliary basis.
* Fixes
- Compatibility issues due to NumPy 2.0 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.

------------------------
* 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.