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

Status: Open.

#850 In pyscf/gpu4pyscf;

· henryw7 opened on Aug 11, 2026

optimize with gpu4pyscf raises TypeError: NumPy array conversion

Status: Open.

#849 In pyscf/gpu4pyscf;

· Quree2357 opened on Aug 10, 2026

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

Status: Open.

#846 In pyscf/gpu4pyscf;

· lhan67 opened on Aug 3, 2026

PCM analytical IR dipole disagrees with finite-difference PCM dipoles

Status: Open.

#844 In pyscf/gpu4pyscf;

· corinwagen opened on Jul 31, 2026

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

Status: Open.

#836 In pyscf/gpu4pyscf;

· jevandezande opened on Jul 25, 2026

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

Status: Open.

#827 In pyscf/gpu4pyscf;

· Isitea opened on Jul 22, 2026

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

Status: Open.

#821 In pyscf/gpu4pyscf;

· 2azyking opened on Jul 14, 2026

mf.omega override on range-separated functionals gives wrong energies on GPU (works on CPU)

Status: Open.

#815 In pyscf/gpu4pyscf;

· jevandezande opened on Jul 8, 2026

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

Status: Open.

#811 In pyscf/gpu4pyscf;

· rhjvanworkum opened on Jul 3, 2026

GCCSD with SOC calculations using GPU

Status: Open.

#797 In pyscf/gpu4pyscf;

· mljchen102 opened on Jun 23, 2026

patch 1.7.1 broke grids_noresponse_cc

Status: Open.

#792 In pyscf/gpu4pyscf;

· kjh-giesbertz opened on Jun 17, 2026

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

Status: Open.

#786 In pyscf/gpu4pyscf;

· vmitq opened on Jun 12, 2026