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[UNEXPECTED BEHAVIOR] Frequently failing tests in recent github actions

Status: Open.

#3245 In pyscf/pyscf;

· jeanwsr opened on Jun 9, 2026

[BUG REPORT] Error during loading of molden file produced by MultiWFN

Status: Open.

#3233 In pyscf/pyscf;

· Loesi opened on Jun 2, 2026

[BUG REPORT] KSCF.kmesh property getter

bug

Status: Open.

#3227 In pyscf/pyscf;

· LiShuoxue opened on May 29, 2026

win-64 support on conda

Status: Open.

#3220 In pyscf/pyscf;

· jeanwsr opened on May 23, 2026

[UNEXPECTED BEHAVIOR] Is cell.charge the unit cell charge or the supercell charge?

Status: Open.

#3218 In pyscf/pyscf;

· chillenb opened on May 22, 2026

Problems with zquatev (RDHF)

Status: Open.

#3216 In pyscf/pyscf;

· DanielBajac opened on May 18, 2026

[UNEXPECTED BEHAVIOR] Inconsistent gradient between molecular and PBC paths (pseudo and ecp)

Status: Open.

#3198 In pyscf/pyscf;

· mattiaperr opened on Apr 28, 2026

[BUG REPORT] UKS Hessian with Density Fitting and Pure DFT Fails Due to Missing rhok0a_Pl_

bug

Status: Open.

#3195 In pyscf/pyscf;

· jevandezande opened on Apr 24, 2026

Indexing convention for Kramer pairs in 4-component DHF

question

Status: Open.

#3180 In pyscf/pyscf;

· brisaramirez31 opened on Mar 31, 2026

[FEATURE REQUEST] How to perform frozen-core NEVPT2 calculations?

feature request

Status: Open.

#3177 In pyscf/pyscf;

· yuhanzheng1 opened on Mar 26, 2026

Limited numerical precision removing rotational invariance in GHF

Status: Open.

#3146 In pyscf/pyscf;

· NathanGillispie opened on Feb 24, 2026

[UNEXPECTED BEHAVIOR] Density fitted TDA is extremely slow

need tests

Status: Open.

#3144 In pyscf/pyscf;

· oliver-s-lee opened on Feb 23, 2026