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100 Open 2,108 Closed
100 Open 2,108 Closed
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Issues list

Does anyone know how much a GPU can accelerate in comparison to multicore CPU? Questions Raise your quesiton! We will answer it.
#6091 opened Apr 1, 2025 by OutisLi
1 of 10 tasks
1
outlying behavior when running with 2 cores for mixing kinetic energy density Bugs Bugs that only solvable with sufficient knowledge of DFT
#6086 opened Apr 1, 2025 by BariumOxide13716
16 tasks
homework: write_dos_lcao.cpp needs refactor The Absolute Zero Reduce the "entropy" of the code to 0
#6083 opened Mar 31, 2025 by mohanchen
Q: What's the INPUT file in OUT.suffix dir? Questions Raise your quesiton! We will answer it.
#6080 opened Mar 31, 2025 by Cstandardlib
1 of 10 tasks
1
A bug was encountered while calculating magnetic calculations Bugs Bugs that only solvable with sufficient knowledge of DFT
#6079 opened Mar 30, 2025 by matphy1
16 tasks
@lanshuyue
Irreasonable time consumption in cal_pdm() in DeePKS. DeePKS Issues related to the DeePKS Performance Issues related to fail running ABACUS
#6075 opened Mar 28, 2025 by ErjieWu
@ErjieWu @dzzz2001
Examples of the Wannier interface and practical usage issues Questions Raise your quesiton! We will answer it.
#6072 opened Mar 28, 2025 by hwf2002
8 tasks
1
Comment in KPT, STRU files Questions Raise your quesiton! We will answer it.
#6062 opened Mar 27, 2025 by OutisLi
16 tasks
@mohanchen
8
DCU：Cannot find GPU on this computer! Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues Questions Raise your quesiton! We will answer it.
#6048 opened Mar 23, 2025 by 1Keria
1 of 10 tasks
@Critsium-xy
9
Different optimization result from vasp GeometryRelaxation Issues related to geometry relaxation Questions Raise your quesiton! We will answer it.
#6047 opened Mar 23, 2025 by zc994646659
@ieiue
2
Daily test is needed in community for developers and users Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#6041 opened Mar 21, 2025 by QuantumMisaka
14 tasks
@Critsium-xy
1
Memory issue for using of std::vector<ModuleBase::IntArray> in LCAO. Bugs Bugs that only solvable with sufficient knowledge of DFT Questions Raise your quesiton! We will answer it.
#6034 opened Mar 21, 2025 by ErjieWu
16 tasks
@mohanchen
Abnormal point in band structure calculation of Li Questions Raise your quesiton! We will answer it.
#6032 opened Mar 21, 2025 by pxlxingliang
@lanshuyue
2
Refactor ELPA Solvers to Use Template for Real and Complex Versions Refactor Refactor ABACUS codes
#6030 opened Mar 20, 2025 by Cstandardlib
SCF calculation of AlN supercell cannot converge Performance Issues related to fail running ABACUS Questions Raise your quesiton! We will answer it.
#6011 opened Mar 15, 2025 by YuLiu98
1 of 10 tasks
@mohanchen
Doc: Update the online Docs Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#6004 opened Mar 13, 2025 by WHUweiqingzhou
@WHUweiqingzhou
It seems one case in Intergration Test sometimes works incorrectly Bugs Bugs that only solvable with sufficient knowledge of DFT
#6003 opened Mar 12, 2025 by Critsium-xy
9 tasks
4
The efficiency of FFT with OpenMP actually decreases in multi-core scenario Performance Issues related to fail running ABACUS
#5986 opened Mar 9, 2025 by A-006
3 of 9 tasks
@A-006
[Bug] ABACUS HSE-LCAO-genelpa crash in large system Bugs Bugs that only solvable with sufficient knowledge of DFT Large Systems Issues related to large-size systems Performance Issues related to fail running ABACUS
#5983 opened Mar 9, 2025 by QuantumMisaka
8 tasks
3
Error while using AMD AOCC/AOCL to build ABACUS Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS GPU & DCU & HPC GPU and DCU and HPC related any issues Questions Raise your quesiton! We will answer it.
#5982 opened Mar 8, 2025 by QuantumMisaka
1 of 10 tasks
10
Set bfgs_trad as bfgs and other suggestions for relax_method GeometryRelaxation Issues related to geometry relaxation Input&Output Suitable for coders without knowing too many DFT details
#5981 opened Mar 8, 2025 by QuantumMisaka
8 tasks
1
Bug/Question: ABACUS fails to run with AddressSanitizer due to shadow memory conflict Bugs Bugs that only solvable with sufficient knowledge of DFT Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Questions Raise your quesiton! We will answer it.
#5966 opened Mar 6, 2025 by AsTonyshment
1
Unify AI Model Interfaces DeePKS Issues related to the DeePKS Feature Discussed The features will be discussed first but will not be implemented soon
#5951 opened Mar 3, 2025 by sunliang98
14 tasks
@sunliang98
There are many Failed UTs in CI test related to klist and vdw Bugs Bugs that only solvable with sufficient knowledge of DFT
#5950 opened Mar 3, 2025 by dyzheng
16 tasks
In SOC calculations, the atomic magnetic moments can be set according to the structure file. Questions Raise your quesiton! We will answer it.
#5939 opened Mar 1, 2025 by zjdai
14 tasks
1
ProTip! Adding no:label will show everything without a label.