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deepmodeling
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abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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Fix: set zero for unused psi data for nspin4
#5524
dyzheng
closed
3 days ago
0
Bug: `out_chg` cannot be set as boolean
#5523
QuantumMisaka
closed
3 days ago
0
Question: integrated test case 140_PW_15_SO fails in PR#5517 and #5519
#5522
kirk0830
closed
3 days ago
2
Refactor: replace raw pointers to vector in atom_spec.h
#5521
dyzheng
closed
2 days ago
0
HSE calculations encountered "corrupted size vs. prev_size"
#5520
Chentao168
opened
4 days ago
1
Fix: support lmax of orbital 5, 6, 7
#5519
kirk0830
closed
3 days ago
0
Bug: Build Fail while install with OneAPI 2025.0.0 and some add-on plugins in using toolchain
#5518
QuantumMisaka
opened
4 days ago
3
Fix: fix the compilation failure with DFTD3 autoset implementation
#5517
kirk0830
closed
3 days ago
0
Fix: fix the compilation failure with DFTD3 autoset implementation
#5516
kirk0830
closed
4 days ago
0
Refactor: make get_S a new esolver
#5515
YuLiu98
closed
3 days ago
0
add unit test for math_lebedev_laikov
#5514
jinzx10
closed
4 days ago
0
Test: add unit test for lebedev quadrature
#5513
jinzx10
closed
4 days ago
0
Refactor: move dftu_cal_occup_m to dftu
#5512
YuLiu98
closed
4 days ago
0
Fix: init nonlocal beta orbitals only when necessary
#5511
maki49
closed
3 days ago
0
The PR is tested to determine if any anomalies exist.
#5510
jingan-181
closed
6 days ago
0
Fix: provide more information on 2d process grid error message
#5509
jinzx10
closed
5 days ago
0
Refactor:Add cuda support for fft_bundle
#5508
A-006
closed
4 days ago
0
Bug: ABACUS cannot support orbitals with components whose angular momentums are higher than 4
#5507
kirk0830
closed
3 days ago
0
Fix: fix a bug of `relax_nmax` default
#5506
WHUweiqingzhou
closed
3 days ago
0
Fix: add MPI_Finalize in QUIT function
#5505
kirk0830
closed
3 days ago
5
Tests: supplementing some tests with OPENMP check directives
#5504
Cstandardlib
closed
6 days ago
0
Test Building failure when switching off OMP
#5503
Cstandardlib
closed
6 days ago
0
abacus 3.8.2 gives errors in SCF calculations that were not encountered in abacus3.5.3.
#5502
yycx1111
opened
1 week ago
3
What's the purpose of Testing directory?
#5501
Cstandardlib
opened
1 week ago
0
v3.8.3
#5500
WHUweiqingzhou
closed
4 days ago
0
Fix: nscf for hse
#5499
YuLiu98
closed
1 week ago
0
Update esolver_ks_pw.cpp
#5498
mohanchen
closed
1 week ago
0
Davidson GPU has bug
#5497
Qianruipku
opened
1 week ago
4
Update esolver_ks_lcao_tddft.h
#5496
mohanchen
closed
1 week ago
0
Update esolver_ks.h
#5495
mohanchen
closed
1 week ago
0
Update esolver_ks_lcao.cpp
#5494
mohanchen
closed
1 week ago
0
Test pre commit
#5493
linpeize
closed
5 days ago
0
Refactor namespace Exx_Opt_Orb
#5492
linpeize
closed
2 days ago
0
Fix GPU memory recorder's memory leak
#5491
Critsium-xy
closed
1 week ago
1
Refactor: replace pvpr with hcontainer
#5490
dzzz2001
closed
6 days ago
0
Feature: (minor) support various boolean expressions for outputting flags
#5489
kirk0830
closed
1 week ago
0
Fix: compile cuda without openmp
#5488
Qianruipku
closed
1 week ago
0
Feature: make force and stress of sDFT support GPU
#5487
Qianruipku
closed
1 week ago
0
Bug: function WARNING_QUIT does not finalize the MPI processes correctly
#5486
dyzheng
opened
1 week ago
2
Refactor: move cal_edm_tddft to module_dm
#5485
YuLiu98
closed
1 week ago
0
Additional explanations to the example files and fixing result.ref file in examples/bsse/water
#5484
BariumOxide13716
closed
1 week ago
1
The Abacus terminated unexpectedly during the SOC self-consistent calculation.
#5483
jingan-181
closed
1 day ago
3
Refactor: Preconditioner function library
#5482
maki49
closed
5 days ago
2
Refactor: remove lcao_fun.cpp
#5481
YuLiu98
closed
1 week ago
0
Need subspace diagonalization with parallel
#5480
pxlxingliang
opened
1 week ago
1
Request: Charge backup in the middle of SCF for hard SCF process
#5479
QuantumMisaka
opened
1 week ago
1
Feature: delete the support for `ntype` in `INPUT`
#5478
WHUweiqingzhou
closed
2 days ago
0
Feature: Ground state projection tool for RT-TDDFT
#5477
ESROAMER
closed
1 week ago
0
Refactor namespace Exx_Opt_Orb
#5476
linpeize
closed
1 week ago
0
Refactor: move io_npz to ModuleIO
#5475
YuLiu98
closed
1 week ago
0
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