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并行效率问题

PerformanceIssues related to fail running ABACUSIssues related to fail running ABACUS

Status: Open.

#7132 In deepmodeling/abacus-develop;

· Jiewang11 opened on Mar 25, 2026

output_precalc should not control the output of deepks_obase.npy in DeePKS.

Machine LearningIssues related to the DeePKSIssues related to the DeePKS

Status: Open.

#7127 In deepmodeling/abacus-develop;

· ErjieWu opened on Mar 24, 2026

BUG: USPP hard to converge and yields incorrect magnetic moments

Status: Open.

#7125 In deepmodeling/abacus-develop;

· Cstandardlib opened on Mar 24, 2026

ABACUS compiled with GPU support crashes when running EXX PW

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

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

Status: Open.

#7119 In deepmodeling/abacus-develop;

· Flying-dragon-boxing opened on Mar 23, 2026

remove the ML training code from the develop branch

Machine LearningIssues related to the DeePKSIssues related to the DeePKS

RefactorRefactor ABACUS codesRefactor ABACUS codes

Status: Open.

#7091 In deepmodeling/abacus-develop;

· mohanchen opened on Mar 21, 2026

Add some unittests/integrate tests to protect the output of KSDFT/SDFT in plane wave basis.

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

InterfacesInterfaces with other packagesInterfaces with other packages

Unit Tests/Integreate TestsIssues/PR related to unit tests and integrate testsIssues/PR related to unit tests and integrate tests

Status: Open.

#7090 In deepmodeling/abacus-develop;

· mohanchen opened on Mar 21, 2026

[Bug] [Interface] Candela fails to calculate electronic transport properties ever since v3.4.3

InterfacesInterfaces with other packagesInterfaces with other packages

Unit Tests/Integreate TestsIssues/PR related to unit tests and integrate testsIssues/PR related to unit tests and integrate tests

Status: Open.

#7089 In deepmodeling/abacus-develop;

· Flying-dragon-boxing opened on Mar 21, 2026

When testing abacus_2g without CUDA-aware on the Shuguang supercomputer, the BPCG case of the GPU test reports numerical errors.

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

DiagoIssues related to diagonalizaiton methodsIssues related to diagonalizaiton methods

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

Status: Open.

#7077 In deepmodeling/abacus-develop;

· LiYuqiii opened on Mar 20, 2026

While compiling the CUDA-aware version of abacus_2g on the Shuguang supercomputer, numerical errors were observed in the GPU tests.

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

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

Status: Open.

#7076 In deepmodeling/abacus-develop;

· LiYuqiii opened on Mar 20, 2026

RT-TDDFT calculations with hybrid functional PBE0 were very different when setting md_nsteps and estep_per_md

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

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

Status: Open.

#7068 In deepmodeling/abacus-develop;

· xuan112358 opened on Mar 20, 2026

Numerical_Descriptor in pw_others lack a test

Unit Tests/Integreate TestsIssues/PR related to unit tests and integrate testsIssues/PR related to unit tests and integrate tests

Status: Open.

#7022 In deepmodeling/abacus-develop;

· mohanchen opened on Mar 13, 2026

assert when -DDEBUG_INFO=ON

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

Status: Open.

#7021 In deepmodeling/abacus-develop;

· linpeize opened on Mar 12, 2026