Issues

• STRU output after #8026: round-trip parsing, missing-property handling, and final-frame consistency

  GeometryRelaxationInput&OutputPerformance
  deepmodeling/abacus-develop#8051 · Filter by author QuantumMisaka opened on Sep 29, 2026
  1

• Plane-wave basis header dependencies

  Refactor
  deepmodeling/abacus-develop#8010 · Filter by author Growl1234 opened on Sep 24, 2026
  1

  

• Exx stress calculation is much slower than force.

  EXX and lr-TDDFTPerformance
  deepmodeling/abacus-develop#8009 · Filter by author ErjieWu opened on Sep 24, 2026

• Charge-density restarts: G-space truncation and different SCF convergence with binary and cube files

  Input&OutputQuestions
  deepmodeling/abacus-develop#7999 · Filter by author WHUweiqingzhou opened on Sep 21, 2026
  5

• Feature Request: Support simultaneous ion-cell BFGS for cell relaxation

  Features NeededGeometryRelaxation
  deepmodeling/abacus-develop#7970 · Filter by author Growl1234 opened on Sep 15, 2026
  1

  

• Code quality: hamilt::Ekinetic (PW) and hamilt::EKinetic (LCAO) are different class templates differing only by letter case

  Refactor
  deepmodeling/abacus-develop#7930 · Filter by author Flying-dragon-boxing opened on Sep 7, 2026
  1

  

• [Feature Request] Export density-independent LCAO H0 for HamGNN without SCF iterations

  Input&OutputInterfacesMachine Learning & AIsolve before 3.11
  deepmodeling/abacus-develop#7922 · Filter by author goodchong opened on Sep 7, 2026

• Slow Level 1/2 BLAS on device DSP

  GPU & DCU & HPCPerformanceUseful Information
  deepmodeling/abacus-develop#7910 · Filter by author Cstandardlib opened on Sep 4, 2026

• A parameter is needed to control whether to output a trajectory file during MD calculations in ABACUS

  Input&OutputRefactorsolve before 3.11
  deepmodeling/abacus-develop#7877 · Filter by author onion2440 opened on Aug 29, 2026
  3

• [Perf] Low weak-scaling efficiency for DPMD on Sugon DCUs with abacus

  Performance
  deepmodeling/abacus-develop#7872 · Filter by author ZhouXY-PKU opened on Aug 28, 2026
  

• [Bug] DeepH loses H-only edges and cannot read current ABACUS CSR/get_s output

  BugsInput&OutputInterfacesMachine Learning & AIsolve before 3.11
  deepmodeling/abacus-develop#7871 · Filter by author goodchong opened on Aug 28, 2026
  1

• DMK->DMR inverse Fourier sign (e^{-ikR}) and frozen density-matrix conventions for LCAO force/stress

  Feature Discussed
  deepmodeling/abacus-develop#7834 · Filter by author dyzheng opened on Aug 18, 2026

• How can I accelerate an LCAO-based NVT molecular dynamics calculation on CPU nodes?

  MD & LAMQuestions
  deepmodeling/abacus-develop#7826 · Filter by author ESROAMER opened on Aug 17, 2026

• Normalize relax_method as a scalar option and deprecate two-token values

  Input&Outputsolve before 3.11
  deepmodeling/abacus-develop#7822 · Filter by author Stardust0831 opened on Aug 14, 2026

• [Bug] Eigenvalues are too large during calculation of SiC with dav_subspace

  BugsPerformance
  deepmodeling/abacus-develop#7815 · Filter by author ZhouXY-PKU opened on Aug 14, 2026
  1

• [Bug] nb2d=0 can silently fall back to block size 1 and hang cuBLASMp TRSM in multi-GPU RT-TDDFT

  GPU & DCU & HPCPerformance
  deepmodeling/abacus-develop#7799 · Filter by author Stardust0831 opened on Aug 10, 2026
  3

  

• ASE error in GitHub Actions CI

  github_actions
  deepmodeling/abacus-develop#7794 · Filter by author Growl1234 opened on Aug 9, 2026
  2

• Feature Request: Support arbitrary Libxc hybrid functionals

  EXX and lr-TDDFTFeatures NeededInput&Output
  deepmodeling/abacus-develop#7787 · Filter by author jeanwsr opened on Aug 7, 2026
  12

• [LCAO-HSE] Segmentation fault at the first EXX update after SCF mixing restart

  EXX and lr-TDDFTInput&OutputQuestions
  deepmodeling/abacus-develop#7774 · Filter by author yangxl-yuanpei opened on Aug 4, 2026
  1

• [GPU] PW segfaults: 057_PW_SO_IW (SOC init_wfc), 100_PW_W90 (Wannier90), scf_out_ldos (post-SCF)

  BugsGPU & DCU & HPCsolve before 3.11
  deepmodeling/abacus-develop#7770 · Filter by author chengleizheng opened on Aug 4, 2026

• [GPU] Stress deviates 9-16 kbar from CPU during cell relaxation (063-071_PW_CR_*)

  BugsGPU & DCU & HPCsolve before 3.11
  deepmodeling/abacus-develop#7769 · Filter by author chengleizheng opened on Aug 4, 2026

• add option to support feature: Exit abacus when scf not converge

  Feature DiscussedGeometryRelaxationInput&OutputMD & LAM
  deepmodeling/abacus-develop#7761 · Filter by author MoseyQAQ opened on Aug 2, 2026
  4

• LCAO non-collinear (nspin=4, no SOC) SCF magnetization collapses in v3.11: σy sign mismatch between H assembly (clx_j) and LCAO density convention

  deepmodeling/abacus-develop#7759 · Filter by author fukatou opened on Aug 2, 2026

• Bugs found in 17_DS_DFTU directory

  BugsDFT+U
  deepmodeling/abacus-develop#7742 · Filter by author mohanchen opened on Aug 1, 2026

• Noncollinear GGA gradient methods (gga_grad) and build/test infrastructure cleanup

  Feature Discussed
  deepmodeling/abacus-develop#7730 · Filter by author dyzheng opened on Jul 31, 2026