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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

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

Status: Open.

#757 In pyscf/gpu4pyscf;

· dilandaer opened on May 8, 2026

Inconsistent energy and grad/forces for different GPU4PySCF versions

Status: Open.

#754 In pyscf/gpu4pyscf;

· TimotheMelin opened on May 7, 2026

cudaErrorMemoryAllocation w/ TZ basis sets

Status: Open.

#746 In pyscf/gpu4pyscf;

· corinwagen opened on Apr 27, 2026

Bundle libxc.so instead of providing external dep

Status: Open.

#741 In pyscf/gpu4pyscf;

· ccoulombe opened on Apr 20, 2026

Possible behavior differences between PySCF and GPU4PySCF found by AI agent

Status: Open.

#737 In pyscf/gpu4pyscf;

· JiashuLiang opened on Apr 13, 2026

Unexpected SCF convergence instability using density_fit

Status: Open.

#725 In pyscf/gpu4pyscf;

· Warlocat opened on Apr 6, 2026

CUDA_ERROR_ILLEGAL_ADDRESS in dft.numint.eval_ao with shls_slice

Status: Open.

#723 In pyscf/gpu4pyscf;

· MauriceDHanisch opened on Apr 5, 2026

[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