Search results

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

Status: Open.

#705 In pyscf/gpu4pyscf;

· wtpeter opened on Mar 25, 2026

Pinned memory allocation error on large open-shell organometallic

Status: Open.

#695 In pyscf/gpu4pyscf;

· daaashley opened on Mar 17, 2026

cupy bug can cause compressed_cderi_j_only to crash

Status: Open.

#674 In pyscf/gpu4pyscf;

· chillenb opened on Mar 5, 2026

CCSD with frozen core crahes

Status: Open.

#672 In pyscf/gpu4pyscf;

· mindeye33 opened on Mar 4, 2026

TDDFT analytical gradient with large basis set not matching numerical gradient

Status: Open.

#670 In pyscf/gpu4pyscf;

· henryw7 opened on Feb 28, 2026

Running gpu4pyscf on NVIDIA Grace Blackwell GB10 (sm_121 / compute 12.1) with CUDA 13 — Patches and Workarounds

Status: Open.

#664 In pyscf/gpu4pyscf;

· t-shimomura-copilot opened on Feb 21, 2026

Error with Mole.from_cpu

Status: Open.

#658 In pyscf/gpu4pyscf;

· jevandezande opened on Feb 18, 2026

Performance regression on H200 GPUs in v1.5.2 compared to v1.4.3

Status: Open.

#649 In pyscf/gpu4pyscf;

· valentina-lacivita opened on Feb 6, 2026

time consum too long in QR decomposition

Status: Open.

#647 In pyscf/gpu4pyscf;

· whopezx opened on Feb 2, 2026

Bug: cusolver.py fails to find library in wsl2 miniconda3/conda environments using nvidia-cusolver-cu12

Status: Open.

#646 In pyscf/gpu4pyscf;

· Asif12102073 opened on Jan 30, 2026

[BUG] Probabilistic all-zero roots in SpinFlipTDA (numerical instability in Davidson solver)

Status: Open.

#643 In pyscf/gpu4pyscf;

· wtpeter opened on Jan 28, 2026

XC 3rd order derivatives on GPU

Status: Open.

#636 In pyscf/gpu4pyscf;

· sunqm opened on Jan 22, 2026