Skip to content

Latest commit

 

History

History
95 lines (79 loc) · 2.62 KB

CHANGELOG.md

File metadata and controls

95 lines (79 loc) · 2.62 KB
Raw

Change log

pyscfad 0.1.8 (October 30, 2024)

  • Changes

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

  • Bug fixes

    • Fix logger.flush not catching certain formats.

pyscfad 0.1.7 (July 26, 2024)

  • 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 0.1.6 (June 27, 2024)

  • 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 0.1.5 (June 22, 2024)

  • 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.

pyscfad 0.1.4 (Mar 5, 2024)

  • Changes

    • pyscfad is now compatable with pyscf 2.3.
    • Drop support for python 3.7.
    • Drop dependence on jaxopt.
    • Update JAX custom pytree node auxiliary data for safe comparison.
    • Add pyscfadlib, fast C codes for custom VJPs.
    • Add dynamic configuration.
    • Allow implicit_diff to use preconditioners.
    • Improve scipy.linalg.eigh.
    • Add scipy.linalg.svd.
    • Improve lib.unpack_tril, lib.pack_tril.
    • Refactor gto.moleintor.
    • Add fast VJP for molecular integrals.
    • Improve gto.eval_gto performance.
    • Add gto.eval_gto gradient w.r.t. Mole.ctr_coeff and Mole.exp.
    • Avoid df.DF to create temperary files.
    • Optimize df.df_jk.
    • Add scf.cphf.
    • Add ao2mo._ao2mo.
    • Add lo.iao, lo.boys, lo.pipek, lo.orth.
    • Add geomopt.
    • Add mp.dfmp2, MP2 one-RDM.
    • Consider permutation symmetry for CCSD.
    • Disable jit for CCSD which causes memory leak.
    • Simplify implementation of cc.ccsd_t_slow.
    • Add optimized cc.ccsd_t.
    • Add iterative CCSD(T) solver.
    • Add cc.dfccsd, cc.dcsd.
    • Add tools.timer.

  • Bug fixes

    • Fix integral derivatives w.r.t. Mole.ctr_coeff and Mole.exp.

pyscfad 0.1.3 (Sep 13, 2023)

  • Bug fixes
    • Fix installation issues.

pyscfad 0.1.2 (Mar 13, 2023)

  • Changes
    • Add AD support for ROHF.

pyscfad 0.1.1 (Jan 25, 2023)

  • Changes
    • pyscfad is now compatable with pyscf 2.1.

pyscfad 0.1.0 (Aug 3, 2022)

  • Changes
    • First release.