• Changes

  • Drop support to Python 3.10.
  • Updata for compatibility with pyscf 2.10.
  • Updata for compatibility with jax 0.7.
  • Add int3c2e auxiliary basis response.
  • Update rcut estimation for lattice sum.

• Bug fixes

  • Fix optimized DF-CCSD(T)
  • Fix implicit differentiation for PBC methods

• Changes
  • Fix 0.1.9 wheel

• Changes

  • Drop support to Python 3.9.
  • Refactor code for dynamic polarizability.
  • Update for compatibility with pyscf 2.7, and 2.8.
  • Add unrestricted KS-DFT.
  • Add CUDA support.

• Bug fixes

  • Fix 1e integral high-order derivatives

• Changes

  • Add support to Python 3.13.
  • Add scipy.logm ensuring real results when possible.

• Bug fixes

  • Fix logger.flush not catching certain formats.

• Changes

  • Drop support to Python 3.8.
  • Add pytree.PytreeNode.
  • Adapt class definition using PytreeNode.
  • Add util.to_pyscf.
  • Update gto.mole._moleintor_jvp for shell slicing.
  • Add scipy.linalg.eigh JAX primitive for CPU.
  • Improve lo.orth.lowdin gradient stability.

• Bug fixes

  • Fix example dft/01-DFT+U.py.
  • Fix scf.addons.canonical_orth_.
  • Fix GMRES solver for scipy versions before 1.12.

• Changes

  • Update GMRES solver according to scipy updates.

• Bug fixes

  • Fix minor import error in lo.pipek.
  • Fix PBC lattice response.
  • Fix pyscfadlib runtime link issue.

• Changes

  • pyscfad is now compatable with pyscf 2.6.
  • Add backend module (experimental).
  • Add GCCSD(T).
  • Add interface to Jabobi sweep for Pipek-Mezey localization.

• Bug fixes

  • Fix LRC hybrid density functionals.

What's Changed

• Release v0.1.4 by @fishjojo in #21

Full Changelog: v0.1.3...v0.1.4

Fixed installation issues.

add AD support for ROHF