pyscfad release v0.1.7

• 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.

pyscfad release v0.1.6

• 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.

pyscfad release v0.1.5

• 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.

Release v0.1.4

What's Changed

• Release v0.1.4 by @fishjojo in #21

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

Release v0.1.3

Fixed installation issues.

Release v0.1.2

add AD support for ROHF

Release v0.1.1

Upgrade to PySCF 2.1

Release v0.1.0

First release.
Citation: https://doi.org/10.48550/arXiv.2207.13836