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Open Graph Title: deepmodeling/abacus-develop

X Title: deepmodeling/abacus-develop

Description: An electronic structure package based on either plane wave basis or numerical atomic orbitals. - deepmodeling/abacus-develop

Open Graph Description: An electronic structure package based on either plane wave basis or numerical atomic orbitals. - deepmodeling/abacus-develop

X Description: An electronic structure package based on either plane wave basis or numerical atomic orbitals. - deepmodeling/abacus-develop

Opengraph URL: https://github.com/deepmodeling/abacus-develop

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CI: CUDA test failure because of the not found ABACUS executablehttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6966
kirk0830https://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Akirk0830
Refactor plan in ABACUS for future pybind11 implementationhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6963
dyzhenghttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Adyzheng
Refactor std::system in DeePKShttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6958
Machine LearningIssues related to the DeePKShttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3A%22Machine%20Learning%22
RefactorRefactor ABACUS codeshttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3ARefactor
mohanchenhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Amohanchen
Bug: SCF divergence with ks_solver=cusolvermp on multi-node multi-GPU setup for small h-BN systemhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6953
BugsBugs that only solvable with sufficient knowledge of DFThttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3ABugs
GPU & DCU & HPCGPU and DCU and HPC related any issueshttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3A%22GPU%20%26%20DCU%20%26%20HPC%22
AsTonyshmenthttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3AAsTonyshment
Huge accumulated HexxR*.csr files during molecular dynamics simulationshttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6942
BugsBugs that only solvable with sufficient knowledge of DFThttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3ABugs
wxwthhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Awxwth
Feature request: support for the CSVR thermostathttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6941
Feature DiscussedThe features will be discussed first but will not be implemented soonhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3A%22Feature%20Discussed%22
wxwthhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Awxwth
When the out_chg option is enabled in INPUT for the GPU version of ABACUS, the final step of the SCF calculation takes considerably longer than when the option is disabled.https://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6931
BugsBugs that only solvable with sufficient knowledge of DFThttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3ABugs
GPU & DCU & HPCGPU and DCU and HPC related any issueshttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3A%22GPU%20%26%20DCU%20%26%20HPC%22
Bughttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20type%3ABug
LiYuqiiihttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3ALiYuqiii
When performing Abacus calculations with the GPU version, an error "error with DSYSV" occurs during the rttddft calculatinhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6930
transparentsplendidhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Atransparentsplendid
out_freq_ion does not control the output frequency of Mulliken population analysishttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6928
BugsBugs that only solvable with sufficient knowledge of DFThttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3ABugs
Long-Time Support (LTS)Issues related to LTS versionhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3A%22Long-Time%20Support%20(LTS)%22
QuestionsRaise your quesiton! We will answer it.https://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20label%3AQuestions
wxwthhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Awxwth
When executing the examples in examples/21_deepks/lcao_CsPbI3, ABACUS terminates if the number of processes exceeds 12.https://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6924
liusss324https://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Aliusss324
out_mat_l given a irregular results when the atoms exceed 150.https://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6907
liusss324https://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Aliusss324
Memory record feature of develop branch is brokenhttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues/6883
dyzhenghttps://patch-diff.githubusercontent.com/deepmodeling/abacus-develop/issues?q=is%3Aissue%20state%3Aopen%20author%3Adyzheng
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