Skip to content

Pull requests: deepmodeling/abacus-develop

New pull request New
44 Open 4,674 Closed
44 Open 4,674 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

ci(workflows): use gpu runner label
#7476 opened Jun 16, 2026 by njzjz-bot Loading…
1
Refactor tests of xc module
#7475 opened Jun 16, 2026 by mohanchen Collaborator Loading…
Force calculation for hybrid gauge rt-tddft
#7474 opened Jun 16, 2026 by ESROAMER Collaborator Loading…
Feature: term-separated LCAO Hamiltonian atomic derivatives (dH)
#7473 opened Jun 16, 2026 by maki49 Collaborator Loading…
7
Support NPZ output for LCAO H(R), S(R), and DM(R)
#7471 opened Jun 16, 2026 by pincher-chen Loading…
Reorganize the tools folder Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0
#7470 opened Jun 16, 2026 by mohanchen Collaborator Loading…
4 tasks
1
Batched PW EXX optimization
#7469 opened Jun 15, 2026 by zhubonan Collaborator • Draft
3 of 4 tasks
Refactor(io): modularize sparse matrix writer interface
#7468 opened Jun 15, 2026 by goodchong Collaborator Loading…
4 tasks
Refactor: simplify Mixing DM
#7462 opened Jun 9, 2026 by linpeize Loading…
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(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 The Absolute Zero Reduce the "entropy" of the code to 0
#7456 opened Jun 8, 2026 by mohanchen Collaborator Loading…
10
Toolchain/CMake: Improve dependency handling Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS
#7449 opened Jun 7, 2026 by Growl1234 Loading…
26
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
5
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…
16
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
8
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
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
ProTip! Add no:assignee to see everything that’s not assigned.