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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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Why is ABACUS automatically set symmetry to 0 in MD calculation?
#5607
ESROAMER
closed
6 minutes ago
2
The UT of the output and read of hcontainer is break.
#5606
pxlxingliang
opened
1 hour ago
0
charged and magnetic system is hard to converge
#5604
LKFEIYI
closed
6 hours ago
0
fix stuck in out_chg
#5603
Qianruipku
closed
5 hours ago
0
Stuck when out_chg = 1 and kpar > 1
#5602
Qianruipku
closed
5 hours ago
0
Refactor: move psiinit file to hsolver folder
#5601
haozhihan
closed
1 hour ago
0
Refactor: split sum_stoband to sum_stoband and cal_storho in sDFT
#5600
Qianruipku
closed
5 hours ago
0
Grid batching by adapted cut-plane
#5599
jinzx10
closed
5 hours ago
0
As the ecutwfc value increases, ETOT increases instead with basis type of lcao
#5598
braveSXG
closed
4 hours ago
2
Bug: ABACUS crashes with some ecutwfc-ecutrho pair setting when using norm-conserving pseudopotential
#5597
kirk0830
opened
1 day ago
1
Bug: ABACUS cannot get SCF convergence with combined use of ultrasoft and norm-conserving pseudopotential
#5596
kirk0830
opened
1 day ago
2
Feature: set relax_nmax=0 to enable dry run
#5595
YuLiu98
closed
17 hours ago
0
Hard-coded variables in DFT code
#5594
BariumOxide13716
opened
1 day ago
1
Refactor: remove template for get_S
#5593
YuLiu98
closed
19 hours ago
0
Refactor: move tmp charge density output to esolver_ks
#5592
YuLiu98
closed
1 day ago
0
The results of PWLDA XC are different from QE
#5591
Qianruipku
opened
1 day ago
0
Build(deps): Bump codecov/codecov-action from 4 to 5
#5590
dependabot[bot]
opened
1 day ago
0
Analysis of DOS calculation output files
#5589
yycx1111
closed
1 day ago
1
Fix format issues in online manual
#5588
xuan112358
closed
1 day ago
0
The HSE calculation in v3.8.3 is 64% slower than in v3.8.0
#5587
Chentao168
opened
1 day ago
1
Fix: EXX suports restart scf from HexxR.csr produced by `out_chg`
#5586
maki49
closed
2 days ago
0
SOC energy band is incorrect
#5585
woyolo990422
opened
2 days ago
1
Update operator_lcao.h
#5584
mohanchen
closed
1 day ago
0
Update overlap_new.cpp
#5581
mohanchen
closed
1 day ago
0
Update LCAO_hamilt.hpp
#5580
mohanchen
closed
1 day ago
0
Update elecstate.cpp
#5579
mohanchen
closed
2 days ago
0
Bug: `init_wfc nao` doesn't support gpu
#5578
dzzz2001
opened
3 days ago
1
Fix: Fix the warning triggered in error of `SCAN_END`.
#5576
sunliang98
closed
3 days ago
0
format issues in online manual
#5575
BariumOxide13716
closed
1 day ago
1
ignoring files/directories starting with Lib in the deps directory
#5574
BariumOxide13716
opened
3 days ago
3
Bugs: relaxation calculations is hard to converge
#5573
WHUweiqingzhou
opened
3 days ago
1
Bugs: Equivalent configurations yield different results after relaxation calculations.
#5572
WHUweiqingzhou
opened
3 days ago
0
Refactor: remove GlobalC::ucell in esolver
#5569
YuLiu98
closed
2 days ago
1
Refactor: remove some unused variables in module_gint
#5568
dzzz2001
closed
3 days ago
0
Refactor: remove `wf` from `esolver`
#5567
haozhihan
closed
3 days ago
0
Bug: memory leak detected in integrated test case 312_NO_GO_wfc_get_wf
#5566
kirk0830
opened
4 days ago
0
just for test, please NOT merge !!!! replaced the atomlink with the STL.
#5565
goodchong
closed
1 hour ago
1
Refactor:Remove the dependency of the Psi in the FFT module
#5564
A-006
opened
4 days ago
0
update the DCU compile
#5563
A-006
closed
5 hours ago
0
Refactor: remove the redundant macro in source file of VDW module
#5562
kirk0830
closed
4 days ago
0
Fix: swap the sizeof() be the first multiplier to avoid overflow of int
#5561
kirk0830
closed
4 days ago
0
Refactor: remove dpks_cal_e_delta_band.cpp
#5560
YuLiu98
closed
4 days ago
0
Refactor: remove pw_init_globalc.cpp
#5559
YuLiu98
closed
4 days ago
0
Refactor: remove set_matrix_grid
#5558
YuLiu98
closed
4 days ago
0
Refactor: remove `init_wfc`&`mem_saver`&`out_wfc_pw`&`out_wfc_r` of wavefunc in abacus
#5557
haozhihan
closed
4 days ago
0
refactor: modify the default return value of warning quit to 1
#5556
pxlxingliang
opened
5 days ago
1
Compiling failure when DEBUG_INFO=ON due to module_vdw
#5555
dyzheng
opened
5 days ago
1
Test PR
#5554
linpeize
closed
4 days ago
0
How to output momentum/velocity matrix in ABACUS
#5553
DzzZ1
closed
4 days ago
2
Update mult_psi_dmr.cpp
#5552
mohanchen
closed
4 days ago
0
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