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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

[Build] Build fails with NVHPC compilers

Status: Open.

#634 In pyscf/gpu4pyscf;

· abagusetty opened on Jan 21, 2026

Pip discard sdists due to incorrect metadata

Status: Open.

#633 In pyscf/gpu4pyscf;

· ccoulombe opened on Jan 21, 2026

contract engine slower than cp.einsum

Status: Open.

#632 In pyscf/gpu4pyscf;

· John-zzh opened on Jan 17, 2026

Direct SCF fails with multiple GPUs

Status: Open.

#623 In pyscf/gpu4pyscf;

· qjliang12 opened on Jan 10, 2026

PCM with DIIS on large system says cuda out of memory

Status: Open.

#621 In pyscf/gpu4pyscf;

· John-zzh opened on Jan 5, 2026

Is it possible to manger GPU memory usage in MP2 to prevent crashes?

Status: Open.

#620 In pyscf/gpu4pyscf;

· udlich opened on Jan 4, 2026

Succesfully compiled on RTX 5070 Ti (Blackwell) with CUDA 13.0

Status: Open.

#618 In pyscf/gpu4pyscf;

· Yoik opened on Dec 29, 2025