pyscf/gpu4pyscf

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A plugin to use Nvidia GPU in PySCF package

Stars: 351
Forks: 84
Open beginner issues: 0
Indexed issues: 78
Avg merge: 3d 2h
Merged PRs (30d): 35

Dominant language: Cuda
License: Apache-2.0
Last GitHub push: Sep 19, 2026
Latest indexed: Sep 19, 2026
Contributing guide: Contributing guide
Code of conduct: No code of conduct
Beginner labels: good first issue

Beginner friendly Everything

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78 open issues indexed

DF-RKS returns wrong energies (+59816 Ha, no exception) when run under a non-blocking CuPy stream — v1.8.1, standalone reproducer Open

Difficulty 4/5 3-5 days Newbie friendliness 55/100

pyscf/gpu4pyscf#893 · 1 comment · Opened Sep 3, 2026
[Bug]: ccsd_incore returns incorrect, non-deterministic energies on Blackwell GB10 (sm_121) for 6-31G* Open

Difficulty 4/5 3-5 days Newbie friendliness 42/100

pyscf/gpu4pyscf#880 · 1 reaction · Opened Aug 29, 2026
Non-equilibrium TDDFT solvation hardcodes eps = 1.78, silently discarding the user's solvent Open

pyscf/gpu4pyscf#867 · 1 assignee · Opened Aug 21, 2026
Make pyscf-dispersion optional dependency as in PySCF Open

pyscf/gpu4pyscf#866 · 1 assignee · Opened Aug 21, 2026
CuTensor bug with cutensor-cu12==2.7.0 when running UKS density fitting hessian Open

Difficulty 4/5 3-5 days Newbie friendliness 55/100

pyscf/gpu4pyscf#850 · Opened Aug 11, 2026
[BUG REPORT] `nao` mismatch causes RSJK PBC DFT failures with contracted basis sets Open

pyscf/gpu4pyscf#846 · 1 assignee · Opened Aug 3, 2026
PCM analytical IR dipole disagrees with finite-difference PCM dipoles Open

feature request

pyscf/gpu4pyscf#844 · 4 comments · 1 reaction · 1 assignee · Opened Jul 31, 2026
Hessian raises assert *.flags.c_contiguous after upgrading 1.7.6 → 1.8.0 Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

pyscf/gpu4pyscf#836 · 2 comments · Opened Jul 25, 2026
`DF.reset()` keeps a stale `auxmol` after in-place geometry change — silently wrong SCF energies (diverges from PySCF CPU behavior) Open

Difficulty 3/5 1-2 days Newbie friendliness 72/100

pyscf/gpu4pyscf#827 · 3 comments · Opened Jul 22, 2026
Excessive temporary allocation in TDDFT due to `cp.einsum` contraction path Open

Difficulty 2/5 1-3 hours Newbie friendliness 78/100

pyscf/gpu4pyscf#821 · 1 comment · Opened Jul 14, 2026
mf.omega override on range-separated functionals gives wrong energies on GPU (works on CPU) Open

Difficulty 4/5 3-5 days Newbie friendliness 70/100

pyscf/gpu4pyscf#815 · 2 comments · Opened Jul 8, 2026
Molecular DF (.density_fit()) fails in cart2sph for lanthanide basis sets with g functions (auxbasis reaches l=8) — molecular analogue of #761 Open

Difficulty 3/5 1-2 days Newbie friendliness 72/100

pyscf/gpu4pyscf#811 · 1 comment · Opened Jul 3, 2026
GCCSD with SOC calculations using GPU Open

Difficulty 5/5 Over a week Newbie friendliness 28/100

pyscf/gpu4pyscf#797 · 1 comment · Opened Jun 23, 2026
patch 1.7.1 broke grids_noresponse_cc Open

Difficulty 3/5 1-2 days Newbie friendliness 48/100

pyscf/gpu4pyscf#792 · 2 comments · Opened Jun 17, 2026
The Cartesian basis DF-J gradient disagrees from the PySCF on CPU Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

pyscf/gpu4pyscf#786 · 1 comment · Opened Jun 12, 2026
PBC GDF/CDERI corruption at CPU-GPU mapped-memory boundary on AMD CPU + NVIDIA GPU systems Open

pyscf/gpu4pyscf#757 · 1 assignee · Opened May 8, 2026
Inconsistent energy and grad/forces for different GPU4PySCF versions Open

Difficulty 4/5 3-5 days Newbie friendliness 42/100

pyscf/gpu4pyscf#754 · 7 comments · Opened May 7, 2026
Bundle libxc.so instead of providing external dep Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#741 · 1 comment · Opened Apr 20, 2026
Possible behavior differences between PySCF and GPU4PySCF found by AI agent Open

Difficulty 5/5 Over a week Newbie friendliness 28/100

pyscf/gpu4pyscf#737 · 1 comment · Opened Apr 13, 2026
Unexpected SCF convergence instability using density_fit Open

pyscf/gpu4pyscf#725 · 3 comments · 1 assignee · Opened Apr 6, 2026
CUDA_ERROR_ILLEGAL_ADDRESS in dft.numint.eval_ao with shls_slice Open

pyscf/gpu4pyscf#723 · 1 assignee · Opened Apr 5, 2026
[BUG] to_uhf, to_uks, and other conversion methods are NotImplemented in RHF/RKS Open

pyscf/gpu4pyscf#705 · 1 assignee · Opened Mar 25, 2026
Pinned memory allocation error on large open-shell organometallic Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#695 · 1 comment · Opened Mar 17, 2026
cupy bug can cause compressed_cderi_j_only to crash Open

Difficulty 3/5 1-2 days Newbie friendliness 42/100

pyscf/gpu4pyscf#674 · 1 comment · Opened Mar 5, 2026
CCSD with frozen core crahes Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

pyscf/gpu4pyscf#672 · Opened Mar 4, 2026
TDDFT analytical gradient with large basis set not matching numerical gradient Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#670 · Opened Feb 28, 2026
Running gpu4pyscf on NVIDIA Grace Blackwell GB10 (sm_121 / compute 12.1) with CUDA 13 — Patches and Workarounds Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

pyscf/gpu4pyscf#664 · 2 reactions · Opened Feb 21, 2026
Error with `Mole.from_cpu` Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

pyscf/gpu4pyscf#658 · Opened Feb 18, 2026
Performance regression on H200 GPUs in v1.5.2 compared to v1.4.3 Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#649 · 1 comment · 1 reaction · Opened Feb 6, 2026
Bug: cusolver.py fails to find library in wsl2 miniconda3/conda environments using nvidia-cusolver-cu12 Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

pyscf/gpu4pyscf#646 · Opened Jan 30, 2026
XC 3rd order derivatives on GPU Open

pyscf/gpu4pyscf#636 · 1 assignee · Opened Jan 22, 2026
[Build] Build fails with NVHPC compilers Open

Difficulty 2/5 1-3 hours Newbie friendliness 52/100

pyscf/gpu4pyscf#634 · Opened Jan 21, 2026
Pip discard sdists due to incorrect metadata Open

Difficulty 2/5 1-3 hours Newbie friendliness 45/100

pyscf/gpu4pyscf#633 · Opened Jan 21, 2026
contract engine slower than cp.einsum Open

Difficulty 4/5 3-5 days Newbie friendliness 38/100

pyscf/gpu4pyscf#632 · Opened Jan 17, 2026
PCM with DIIS on large system says cuda out of memory Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#621 · Opened Jan 5, 2026
Is it possible to manger GPU memory usage in MP2 to prevent crashes? Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

pyscf/gpu4pyscf#620 · Opened Jan 4, 2026
Succesfully compiled on RTX 5070 Ti (Blackwell) with CUDA 13.0 Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#618 · 1 reaction · Opened Dec 29, 2025
Problems with various versions of gpu4pyscf Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

pyscf/gpu4pyscf#607 · 2 comments · Opened Dec 18, 2025
First order derivatives of J/K matrices Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

pyscf/gpu4pyscf#597 · 1 comment · Opened Dec 15, 2025
Failed to set CUDA shm size 97280: named symbol not found on CUDA 12.9 Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

pyscf/gpu4pyscf#595 · 3 comments · Opened Dec 12, 2025
Density-fitting SCF fails on GPU with OMM error Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

pyscf/gpu4pyscf#589 · 1 comment · 1 reaction · Opened Dec 8, 2025
Mulliken Charges in GPU4PySCF Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#582 · 1 comment · 1 reaction · Opened Dec 3, 2025
Error occurred while compiling on the GTX 1050 Open

Difficulty 3/5 1-2 days Newbie friendliness 25/100

pyscf/gpu4pyscf#580 · 6 comments · Opened Nov 28, 2025
Regression: Energies with SMD solvation no longer match between GPU and CPU with 1.5.2 Open

pyscf/gpu4pyscf#579 · 4 comments · 1 assignee · Opened Nov 28, 2025
Multigrid v2 produces nan for core orbitals Open

Difficulty 4/5 3-5 days Newbie friendliness 42/100

pyscf/gpu4pyscf#574 · Opened Nov 21, 2025
[FEATURE REQUEST] Analytical Hessian of NLC functional for UKS Open

pyscf/gpu4pyscf#551 · 1 assignee · Opened Oct 30, 2025
equest: PySCF Environment/Driver Installation Guide for ASUS TUF Gaming F16 (WSL/Linux) Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

pyscf/gpu4pyscf#523 · 1 comment · Opened Sep 24, 2025
[BUG] Execution fails with "failed in block_diag kernel" on Blackwell GPU (sm_120) Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#499 · 2 comments · Opened Sep 3, 2025
Choose which GPU to use on a multi-GPU system Open

feature request

Difficulty 4/5 3-5 days Newbie friendliness 35/100

pyscf/gpu4pyscf#435 · 5 comments · Opened Jun 23, 2025
[Bug] Runtime errors with almost all the examples with CUDA 12.6 Open

pyscf/gpu4pyscf#399 · 1 comment · 1 assignee · Opened May 2, 2025

pyscf/gpu4pyscf

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