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Pull requests: deepmodeling/abacus-develop

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Pull requests list

feat(md): add CSVR thermostat for NVT molecular dynamics Feature Discussed The features will be discussed first but will not be implemented soon MD & LAM MD and Larege Atomic Models Refactor Refactor ABACUS codes
#7461 opened Jun 8, 2026 by mintleaf84 Loading…
3 of 4 tasks
Fix(md): correct FIRE force convergence checks Bugs Bugs that only solvable with sufficient knowledge of DFT MD & LAM MD and Larege Atomic Models Refactor Refactor ABACUS codes
#7458 opened Jun 8, 2026 by wazichaoyingbi Loading…
2 tasks
2
fix(xc): implement proper Laplacian calculation for SCAN-L functional Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7457 opened Jun 8, 2026 by mintleaf84 Loading…
3 of 4 tasks
1
2
Refactor the relax module Refactor Refactor ABACUS codes
#7456 opened Jun 8, 2026 by mohanchen Collaborator Loading…
Toolchain/CMake: Improve dependency handling Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7449 opened Jun 7, 2026 by Growl1234 Loading…
18
feat: GPU-accelerated WT KEDF multi_kernel convolution Features Needed The features are indeed needed, and developers should have sophisticated knowledge GPU & DCU & HPC GPU and DCU and HPC related any issues project_learning
#7448 opened Jun 7, 2026 by SunsetStand Loading…
3 of 4 tasks
@sunliang98
2
Feature: add row-major in DensityMatrix::_DMK Feature Discussed The features will be discussed first but will not be implemented soon Refactor Refactor ABACUS codes
#7447 opened Jun 6, 2026 by linpeize Loading…
2
Refactor/merge openmp MD & LAM MD and Larege Atomic Models project_learning
#7446 opened Jun 6, 2026 by lijianing-sudo Loading…
3 of 4 tasks
2
Add MPI-aware AtomPack neighbor search prototype GPU & DCU & HPC GPU and DCU and HPC related any issues Large Systems Issues related to large-size systems project_learning
#7445 opened Jun 6, 2026 by hhb2006 Loading…
3 of 4 tasks
1
Retain SIMD vectorization and microarchitecture optimization benefits. project_learning Refactor Refactor ABACUS codes
#7444 opened Jun 6, 2026 by nikolayyc34 Loading…
4 tasks
@dzzz2001
1
Perf: Add OpenMP parallel for GintInfo::init_atoms_() project_learning Refactor Refactor ABACUS codes
#7443 opened Jun 6, 2026 by amnesi-ary Loading…
4 tasks
@dzzz2001
1
Add WFN-history backend for Gamma-only NAO calculations Refactor Refactor ABACUS codes
#7442 opened Jun 6, 2026 by Growl1234 Loading…
13
Refactor/Add convergence-rate-based adaptive frequency for BPCG subspace diagonalization Diago Issues related to diagonalizaiton methods project_learning
#7441 opened Jun 6, 2026 by Missing-Hex Loading…
1
Optimize cache reuse and enhance benchmarking scripts in plane wave module GPU & DCU & HPC GPU and DCU and HPC related any issues project_learning Refactor Refactor ABACUS codes
#7440 opened Jun 6, 2026 by Aunixt Loading…
2 of 4 tasks
7
Perf: OpenMP cache blocking and SIMD for PW_Basis FFT transform copy routines Performance Issues related to fail running ABACUS project_learning
#7439 opened Jun 5, 2026 by MiniYuanBot Loading…
@Qianruipku
3
Perf: parallelize count_pw_st with OpenMP collapse(2) Performance Issues related to fail running ABACUS project_learning
#7438 opened Jun 5, 2026 by MiniYuanBot Loading…
@Qianruipku
4
refactor: omtimize subspace diag freq in bpcg Diago Issues related to diagonalizaiton methods project_learning Refactor Refactor ABACUS codes
#7435 opened Jun 5, 2026 by Missing-Hex Loading…
1
Add PPCG diagonalization method with Polak-Ribiere conjugate gradient Diago Issues related to diagonalizaiton methods project_learning
#7434 opened Jun 5, 2026 by DAVID68666 Loading…
3 tasks
4
perf(pw_basis): optimize FFT data reordering with memcpy SIMD vectori… Performance Issues related to fail running ABACUS project_learning
#7432 opened Jun 4, 2026 by Semt0 Loading…
4 tasks
@Qianruipku
3
Refactor code to reduce inter-file dependencies. Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7430 opened Jun 4, 2026 by mohanchen Collaborator Loading…
4 tasks
Optimize Cube output with OpenMP formatting and async writing Input&Output Suitable for coders without knowing too many DFT details project_learning Refactor Refactor ABACUS codes
#7425 opened Jun 3, 2026 by Ulikin Loading…
1
Optimize MD and NEP hot paths with OpenMP-ready refactors MD & LAM MD and Larege Atomic Models project_learning Refactor Refactor ABACUS codes
#7419 opened Jun 2, 2026 by Audrey-777 Loading…
6
Preliminary Implementation of Mixed-Precision CG Eigenvalue Solver Diago Issues related to diagonalizaiton methods GPU & DCU & HPC GPU and DCU and HPC related any issues project_learning
#7417 opened May 31, 2026 by Absolutely-Daisy Loading…
2
refactor:add parallelization optimization to bpcg Diago Issues related to diagonalizaiton methods project_learning Refactor Refactor ABACUS codes
#7416 opened May 31, 2026 by Missing-Hex Loading…
4 tasks
1
feat(task356, task3): implement MPI-IO parallel cube file write Input&Output Suitable for coders without knowing too many DFT details project_learning
#7415 opened May 31, 2026 by xiaoxuPekingUniversity Loading…
4 tasks
17
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