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Status: Open.

#358 In pyscf/gpu4pyscf;

· wuchiz opened on Mar 19, 2025

gpu4pyscf.scf.int2c2e.get_int2c2e_ip_sorted is failed

Status: Open.

#351 In pyscf/gpu4pyscf;

· beimojiguang opened on Mar 6, 2025

"CUDA Error of work_lda: named symbol not found" error after gpu4pyscf 1.3.1 update

Status: Open.

#346 In pyscf/gpu4pyscf;

· JeongheonSeok opened on Mar 5, 2025

Smear add-on is not available for pbc open-shell calculation

feature request

Status: Open.

#336 In pyscf/gpu4pyscf;

· zcy-dp opened on Feb 19, 2025

GPU acceleration for PBC system calculation

feature request

Status: Open.

#335 In pyscf/gpu4pyscf;

· zcy-dp opened on Feb 19, 2025

SCF failed to converge

Status: Open.

#323 In pyscf/gpu4pyscf;

· RohanJoydhar opened on Jan 31, 2025

Some issues while using gpu4pyscf.properties.polarizability.

Status: Open.

#321 In pyscf/gpu4pyscf;

· JeongheonSeok opened on Jan 31, 2025

Multi-GPU failed in eigh kernel

Status: Open.

#316 In pyscf/gpu4pyscf;

· cvsik opened on Jan 23, 2025

RESP calculations - mol.atom_charges() seems to be causing the problem.

bugSomething isn't workingSomething isn't working

Status: Open.

#313 In pyscf/gpu4pyscf;

· JeongheonSeok opened on Jan 22, 2025

OSError: libcusolver.so: cannot open shared object file: No such file or directory

Status: Open.

#308 In pyscf/gpu4pyscf;

· JunboLu opened on Jan 17, 2025

Compute Hamilton from smiles

Status: Open.

#304 In pyscf/gpu4pyscf;

· Maximilian1794 opened on Jan 13, 2025

What's the best practice to build 3c2e tensors?

Status: Open.

#300 In pyscf/gpu4pyscf;

· John-zzh opened on Jan 7, 2025