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

PerformanceIssues related to fail running ABACUSIssues related to fail running ABACUS

Status: Open.

#7872 In deepmodeling/abacus-develop;

· ZhouXY-PKU opened on Aug 28, 2026

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

BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT

Input&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details

InterfacesInterfaces with other packagesInterfaces with other packages

Machine Learning & AIIssues related to AIIssues related to AI

Status: Open.

#7871 In deepmodeling/abacus-develop;

· goodchong opened on Aug 28, 2026

[GPU][LCAO] H(R) CSR output keeps extra near-zero entries on GPU vs CPU

Status: Open.

#7860 In deepmodeling/abacus-develop;

· GenZeal-Lin opened on Aug 25, 2026

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

Feature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soon

Status: Open.

#7834 In deepmodeling/abacus-develop;

· dyzheng opened on Aug 18, 2026

#7664 destroys the y-component of magnetic moment

BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT

collinear/non-collinear/SOC/delta-spinIssues related to SOCIssues related to SOC

Status: Open.

#7831 In deepmodeling/abacus-develop;

· maki49 opened on Aug 18, 2026

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

QuestionsRaise your quesiton! We will answer it.Raise your quesiton! We will answer it.

Status: Open.

#7826 In deepmodeling/abacus-develop;

· ESROAMER opened on Aug 17, 2026

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

Input&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details

Status: Open.

#7822 In deepmodeling/abacus-develop;

· Stardust0831 opened on Aug 14, 2026

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

BugsBugs that only solvable with sufficient knowledge of DFTBugs that only solvable with sufficient knowledge of DFT

PerformanceIssues related to fail running ABACUSIssues related to fail running ABACUS

Status: Open.

#7815 In deepmodeling/abacus-develop;

· ZhouXY-PKU opened on Aug 14, 2026

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

GPU & DCU & HPCGPU and DCU and HPC related any issuesGPU and DCU and HPC related any issues

PerformanceIssues related to fail running ABACUSIssues related to fail running ABACUS

Status: Open.

#7799 In deepmodeling/abacus-develop;

· Stardust0831 opened on Aug 10, 2026

Examples of ABACUS repo need review and enhancement

Features NeededThe features are indeed needed, and developers should have sophisticated knowledgeThe features are indeed needed, and developers should have sophisticated knowledge

Tests/ExamplesIssues/PR related to unit tests and integrate testsIssues/PR related to unit tests and integrate tests

Status: Open.

#7798 In deepmodeling/abacus-develop;

· QuantumMisaka opened on Aug 10, 2026

ASE error in GitHub Actions CI

github_actionsPull requests that update GitHub Actions codePull requests that update GitHub Actions code

Status: Open.

#7794 In deepmodeling/abacus-develop;

· Growl1234 opened on Aug 9, 2026

Feature Request: Support arbitrary Libxc hybrid functionals

EXX and lr-TDDFTRelated to EXX or lr-TDDFTRelated to EXX or lr-TDDFT

Features NeededThe features are indeed needed, and developers should have sophisticated knowledgeThe features are indeed needed, and developers should have sophisticated knowledge

Input&OutputSuitable for coders without knowing too many DFT detailsSuitable for coders without knowing too many DFT details

Status: Open.

#7787 In deepmodeling/abacus-develop;

· jeanwsr opened on Aug 7, 2026