Search results

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

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