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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

Problems with various versions of gpu4pyscf

Status: Open.

#607 In pyscf/gpu4pyscf;

· dpadula85 opened on Dec 18, 2025

First order derivatives of J/K matrices

Status: Open.

#597 In pyscf/gpu4pyscf;

· KAtalar opened on Dec 15, 2025

Failed to set CUDA shm size 97280: named symbol not found on CUDA 12.9

Status: Open.

#595 In pyscf/gpu4pyscf;

· AlbertThie opened on Dec 12, 2025

Density-fitting SCF fails on GPU with OMM error

Status: Open.

#589 In pyscf/gpu4pyscf;

· akhilshajan opened on Dec 8, 2025