Issues

• Bug: DPA3 MPI MD crashes in MPI_Comm_rank at the second step

  BugsMD & LAM
  deepmodeling/abacus-develop#8288 · Filter by author ieiue opened on Nov 4, 2026
  3

• CI: Intel-container jobs intermittently fail at "Initialize containers" with "no space left on device" during the image pull

  BugsTests/Examples
  deepmodeling/abacus-develop#8286 · Filter by author Zanthoxylum opened on Nov 4, 2026
  1

• LCAO RT out_current=2 reuses one spin Hamiltonian for both channels (nspin=2)

  Bugsrt-TDDFT
  deepmodeling/abacus-develop#8285 · Filter by author memii-x opened on Nov 4, 2026
  1

• Proposal: AMF and mixed double counting for Full DFT+U

  DFT+UFeatures Needed
  deepmodeling/abacus-develop#8281 · Filter by author rimujiangshu opened on Nov 3, 2026
  1

• RT-TDDFT hybrid-exchange restart dereferences dm_last_step before initialization

  Bugsrt-TDDFT
  deepmodeling/abacus-develop#8280 · Filter by author memii-x opened on Nov 3, 2026
  1

• Slow computation speeds for abacus software in a GPU cluster

  PerformanceQuestionsTests/Examples
  deepmodeling/abacus-develop#8275 · Filter by author wangxiancao opened on Nov 3, 2026
  4

• TDOFDFT Al regression uses a timestep-unconverged trajectory

  Bugsrt-TDDFTTests/Examples
  deepmodeling/abacus-develop#8272 · Filter by author zzlinpku opened on Nov 3, 2026

• DP-MD aborts before the first MD step when STRU_FINAL uses the Cartesian_angstrom coordinate keyword

  BugsMD & LAM
  deepmodeling/abacus-develop#8271 · Filter by author ieiue opened on Nov 3, 2026
  1

• There is difference in running_*.log file between relax_method cg and bfgs in relax/cell-relax calculations. May I ask to make them consistent?

  GeometryRelaxationInput&OutputQuestionsRefactorSolve before 3.11
  deepmodeling/abacus-develop#8246 · Filter by author NKJunhongLi opened on Oct 30, 2026
  1

• [Question] P atoms receive zero Bader basin from out_chg cube with NC pseudopotential and NLCC

  Questions
  deepmodeling/abacus-develop#8220 · Filter by author jiazexiao200525-del opened on Oct 26, 2026
  1

• PW onsite projector fails for a single-zeta H orbital (Lmax = 0)

  Bugs
  deepmodeling/abacus-develop#8208 · Filter by author lanshuyue opened on Oct 23, 2026
  1

• Read the Docs build times out while compiling ABACUS to generate parameter documentation

  Compile & CICD & Docs & Dependencies
  deepmodeling/abacus-develop#8171 · Filter by author Flying-dragon-boxing opened on Oct 18, 2026
  4

  

• abacuslite should be independent repo as submodule in abacus/interfaces

  InterfacesTests/Examples
  deepmodeling/abacus-develop#8165 · Filter by author QuantumMisaka opened on Oct 17, 2026
  3

  

• Tests: scf_out_wf fails on GPU with phase-sensitive per-band coefficient references

  BugsGPU & DCU & HPCTests/Examples
  deepmodeling/abacus-develop#8153 · Filter by author Stardust0831 opened on Oct 15, 2026
  2

  

• Is it possible to have the charge density files generated within a specific folder when performing an RT-TDDFT calculation?

  Input&Outputrt-TDDFT
  deepmodeling/abacus-develop#8151 · Filter by author transparentsplendid opened on Oct 15, 2026
  1

  

• [Bug] PW GPU Single-precision cusolver failure inside dav_subspace

  BugsGPU & DCU & HPC
  deepmodeling/abacus-develop#8129 · Filter by author Cstandardlib opened on Oct 12, 2026
  1

  

• dav_subspace aborts on a small correction direction after normalization (FeRh GPU reproducer)

  BugsDiagoRefactor
  deepmodeling/abacus-develop#8127 · Filter by author aboys-cb opened on Oct 12, 2026

• JSON relaxation output can pair updated geometry with previous-step energy, forces and stress

  GeometryRelaxationInput&OutputPerformance
  deepmodeling/abacus-develop#8086 · Filter by author QuantumMisaka opened on Oct 6, 2026
  

• Replace(nspin, domag, domag_z) triple with a singleSpinMode enum

  Collinear/non-collinear/SOC/delta-spinRefactorThe Absolute Zero
  deepmodeling/abacus-develop#8081 · Filter by author mohanchen opened on Oct 6, 2026

• PW basis: we need exx stress in GPU version, as well as nspin=2 stress (exx)

  EXX/lr-TDDFT/RPA/BSE/GWSolve before 3.11
  deepmodeling/abacus-develop#8076 · Filter by author mohanchen opened on Oct 5, 2026
  

• NAO basis: Exx stress calculation is much slower than force.

  BugsCompile & CICD & Docs & DependenciesEXX/lr-TDDFT/RPA/BSE/GWPerformance
  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
  7

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

  Features NeededGeometryRelaxationRefactor
  deepmodeling/abacus-develop#7970 · Filter by author Growl1234 opened on Sep 15, 2026
  3

  

• 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