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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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ignoring files/directories starting with Lib in the deps directory
#5574
BariumOxide13716
opened
1 hour ago
0
Bugs: relaxation calculations is hard to converge
#5573
WHUweiqingzhou
opened
1 hour ago
1
Bugs: Equivalent configurations yield different results after relaxation calculations.
#5572
WHUweiqingzhou
opened
1 hour ago
0
Refactor: remove GlobalC::ucell in esolver
#5569
YuLiu98
opened
3 hours ago
0
Refactor: remove some unused variables in module_gint
#5568
dzzz2001
opened
4 hours ago
0
Refactor: remove `wf` from `esolver`
#5567
haozhihan
opened
4 hours ago
0
Bug: memory leak detected in integrated test case 312_NO_GO_wfc_get_wf
#5566
kirk0830
opened
7 hours ago
0
just for test, please NOT merge !!!! replaced the atomlink with the STL.
#5565
goodchong
opened
21 hours ago
0
Refactor:Remove the dependency of the psi in fft
#5564
A-006
opened
21 hours ago
0
update the dcu compile
#5563
A-006
opened
22 hours ago
0
Refactor: remove the redundant macro in source file of VDW module
#5562
kirk0830
closed
8 hours ago
0
Fix: swap the sizeof() be the first multiplier to avoid overflow of int
#5561
kirk0830
closed
8 hours ago
0
Refactor: remove dpks_cal_e_delta_band.cpp
#5560
YuLiu98
closed
9 hours ago
0
Refactor: remove pw_init_globalc.cpp
#5559
YuLiu98
closed
9 hours ago
0
Refactor: remove set_matrix_grid
#5558
YuLiu98
closed
23 hours ago
0
Refactor: remove `init_wfc`&`mem_saver`&`out_wfc_pw`&`out_wfc_r` of wavefunc in abacus
#5557
haozhihan
closed
6 hours ago
0
refactor: modify the default return value of warning quit to 1
#5556
pxlxingliang
opened
1 day ago
0
Compiling failure when DEBUG_INFO=ON due to module_vdw
#5555
dyzheng
opened
1 day ago
1
Test PR
#5554
linpeize
closed
6 hours ago
0
How to output momentum/velocity matrix in ABACUS
#5553
DzzZ1
closed
3 hours ago
2
Update mult_psi_dmr.cpp
#5552
mohanchen
closed
7 hours ago
0
Update init_orb.cpp
#5551
mohanchen
closed
7 hours ago
0
Update gint_gamma.h
#5550
mohanchen
closed
7 hours ago
0
feature: parallel solve subspace diagonalization in dav_subspace
#5549
pxlxingliang
opened
1 day ago
4
unregular behaviour while using different cpus combination
#5548
JTaozhang
opened
1 day ago
2
Refactor: remove init_after_vc
#5547
YuLiu98
closed
1 day ago
0
Refactor atom_input and unify the fake atom data structure of grid and atom_input
#5546
goodchong
closed
1 day ago
0
fix bug: change Mixing_Data::length from int to size_t
#5545
linpeize
closed
1 day ago
0
Refactor: move `wfinit` to `module_psi`
#5544
haozhihan
closed
1 day ago
0
Refactor: refactor paw code in hsolver-pw
#5543
haozhihan
closed
2 days ago
0
A noncollinear functional ensemble based on multi-collinear approach
#5542
YuleZhang936
opened
2 days ago
0
Bug: `out_chg -1` is not supported since PR#5526
#5541
kirk0830
closed
1 day ago
0
Fix: recover the use of -1 value of out_chg
#5540
kirk0830
closed
1 day ago
0
The PR is tested to determine if any anomalies exist.
#5539
linpeize
closed
2 days ago
0
Bug: ABACUS requires 1.75922e+13 MB memory on some machine when setting ecutwfc 2000 Ry
#5538
kirk0830
closed
8 hours ago
1
Abacus tool suport cpu with arm64 and npu with Huawei 910B?
#5537
somunslotus1
opened
2 days ago
2
Test: correct the INPUT of examples/scf/lcao_Cu and the reference of examples/bsse/water
#5536
pxlxingliang
closed
1 day ago
0
Examples test failed at 20241120
#5535
pxlxingliang
closed
1 day ago
0
running abacus with problem
#5534
kenan12138
opened
3 days ago
10
Refactor: refactor psi init & wfinit class
#5533
haozhihan
closed
2 days ago
0
Interrupt in `Charge_Mixing::mix_rho`
#5532
PeizeLin
closed
1 day ago
6
Refactor: merge before_all_runners of tddft and lcao
#5531
YuLiu98
closed
2 days ago
0
just test, please ignore
#5530
push-the-wall
closed
2 days ago
0
Question: a rough test indicates the accuracy of grid integration cannot converge to < 1 kcal/mol level smoothly
#5529
kirk0830
closed
2 hours ago
0
Fix: support lmax of orbital 8,9
#5528
QuantumMisaka
closed
2 days ago
2
Bandgap values are not the same in running_nscf.log and energy band diagram
#5527
yycx1111
opened
3 days ago
2
Fix: fix the stoi failure for output flag `out_chg`
#5526
kirk0830
closed
3 days ago
0
Update gint.h
#5525
mohanchen
closed
3 days ago
0
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
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