Issues

• SCFWithSolvent.get_fock drops fock_last, silently disabling damping for PCM/SMD

  pyscf/gpu4pyscf#939 · Filter by author young921221 opened on Oct 3, 2026

• DF-RKS returns wrong energies (+59816 Ha, no exception) when run under a non-blocking CuPy stream — v1.8.1, standalone reproducer

  pyscf/gpu4pyscf#893 · Filter by author chris-lee-mc opened on Sep 3, 2026
  1

• [Bug]: ccsd_incore returns incorrect, non-deterministic energies on Blackwell GB10 (sm_121) for 6-31G*

  pyscf/gpu4pyscf#880 · Filter by author chixson opened on Aug 29, 2026

• Non-equilibrium TDDFT solvation hardcodes eps = 1.78, silently discarding the user's solvent

  pyscf/gpu4pyscf#867 · Filter by author michalkrompiec opened on Aug 21, 2026
  

• Make pyscf-dispersion optional dependency as in PySCF

  pyscf/gpu4pyscf#866 · Filter by author awvwgk opened on Aug 21, 2026
  

• CuTensor bug with cutensor-cu12==2.7.0 when running UKS density fitting hessian

  pyscf/gpu4pyscf#850 · Filter by author henryw7 opened on Aug 11, 2026

• [BUG REPORT] nao mismatch causes RSJK PBC DFT failures with contracted basis sets

  pyscf/gpu4pyscf#846 · Filter by author lhan67 opened on Aug 3, 2026
  

• Hessian raises assert *.flags.c_contiguous after upgrading 1.7.6 → 1.8.0

  pyscf/gpu4pyscf#836 · Filter by author jevandezande opened on Jul 25, 2026
  2

• DF.reset() keeps a stale auxmol after in-place geometry change — silently wrong SCF energies (diverges from PySCF CPU behavior)

  pyscf/gpu4pyscf#827 · Filter by author Isitea opened on Jul 22, 2026
  3

• Excessive temporary allocation in TDDFT due to cp.einsum contraction path

  pyscf/gpu4pyscf#821 · Filter by author 2azyking opened on Jul 14, 2026
  1

• Molecular DF (.density_fit()) fails in cart2sph for lanthanide basis sets with g functions (auxbasis reaches l=8) — molecular analogue of #761

  pyscf/gpu4pyscf#811 · Filter by author rhjvanworkum opened on Jul 3, 2026
  1

• GCCSD with SOC calculations using GPU

  pyscf/gpu4pyscf#797 · Filter by author mljchen102 opened on Jun 23, 2026
  1

• patch 1.7.1 broke grids_noresponse_cc

  pyscf/gpu4pyscf#792 · Filter by author kjh-giesbertz opened on Jun 17, 2026
  2

• The Cartesian basis DF-J gradient disagrees from the PySCF on CPU

  pyscf/gpu4pyscf#786 · Filter by author vmitq opened on Jun 12, 2026
  1

• PBC GDF/CDERI corruption at CPU-GPU mapped-memory boundary on AMD CPU + NVIDIA GPU systems

  pyscf/gpu4pyscf#757 · Filter by author dilandaer opened on May 8, 2026
  

• Inconsistent energy and grad/forces for different GPU4PySCF versions

  pyscf/gpu4pyscf#754 · Filter by author TimotheMelin opened on May 7, 2026
  7

• Bundle libxc.so instead of providing external dep

  pyscf/gpu4pyscf#741 · Filter by author ccoulombe opened on Apr 20, 2026
  1

• Possible behavior differences between PySCF and GPU4PySCF found by AI agent

  pyscf/gpu4pyscf#737 · Filter by author JiashuLiang opened on Apr 13, 2026
  1

• Unexpected SCF convergence instability using density_fit

  pyscf/gpu4pyscf#725 · Filter by author Warlocat opened on Apr 6, 2026
  3

  

• CUDA_ERROR_ILLEGAL_ADDRESS in dft.numint.eval_ao with shls_slice

  pyscf/gpu4pyscf#723 · Filter by author MauriceDHanisch opened on Apr 5, 2026
  

• [BUG] to_uhf, to_uks, and other conversion methods are NotImplemented in RHF/RKS

  pyscf/gpu4pyscf#705 · Filter by author wtpeter opened on Mar 25, 2026
  

• Pinned memory allocation error on large open-shell organometallic

  pyscf/gpu4pyscf#695 · Filter by author daaashley opened on Mar 17, 2026
  1

• cupy bug can cause compressed_cderi_j_only to crash

  pyscf/gpu4pyscf#674 · Filter by author chillenb opened on Mar 5, 2026
  1

• CCSD with frozen core crahes

  pyscf/gpu4pyscf#672 · Filter by author mindeye33 opened on Mar 4, 2026

• TDDFT analytical gradient with large basis set not matching numerical gradient

  pyscf/gpu4pyscf#670 · Filter by author henryw7 opened on Feb 28, 2026