abacusmodeling abacus-develop issues

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

GNU Lesser General Public License v3.0

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A noncollinear functional ensemble based on multi-collinear approach

#337 YuleZhang936 opened 2 days ago
0
bfgs_trad

#336 19hello opened 5 days ago
0
update code format of Exx_LIP

#335 PeizeLin closed 1 week ago
0
【提issue之前点开这个看看😋Please read this before you submit a new issue】

#334 kirk0830 opened 1 month ago
1
稀土元素basis和pp

#333 yabeiwu opened 1 month ago
3
I need CDFT

#332 liqiuyua opened 2 months ago
0
CUDA版本问题

#331 SyntaxSmith opened 2 months ago
0
能否给出锕系元素U和Pu的轨道赝势

#330 songruipku opened 3 months ago
3
!! CONVERGENCE HAS NOT BEEN ACHIEVED !!

#329 duousername1 opened 4 months ago
0
abacus案例测试

#328 meishengme opened 4 months ago
0
nspin=4时，get_S将会没有输出

#327 liqiuyua opened 4 months ago
0
request for usage guide of pyabacus module

#326 moolawooda closed 4 months ago
0
Update gint.cpp

#325 proton010101 closed 1 week ago
0
Test: install ccache to reduce compilation time of GPU version ABACUS on testing machine

#324 dzzz2001 closed 5 months ago
0
HSE calculation is interrupted without error reports

#323 MumuMaster2021 opened 5 months ago
0
Difference of DOS between the amorphous structure relaxed by vasp and abacus

#322 MumuMaster2021 opened 5 months ago
4
非自洽能带计算不输出波函数的bug

#321 songruipku opened 6 months ago
0
Questions about the plane wave base

#320 yang2022i opened 6 months ago
0
Setting different value of OMP_NUM_THREADS results in the fail of simulation

#319 Love-sea opened 6 months ago
0
关于锕系元素赝势及虚晶近似方法的建议

#318 songruipku opened 6 months ago
0
CDFT报错

#317 liqiuyua closed 3 months ago
0
对于CDFT的设置存在疑惑，请老师帮忙看看是否正确

#316 liqiuyua closed 6 months ago
0
unknown error in the calculation of large system

#315 JTaozhang opened 7 months ago
0
Pureorangeade patch 3

#314 Pureorangeade closed 6 months ago
0
Pureorangeade patch 2

#313 Pureorangeade closed 6 months ago
0
DFT➕U打开，却不起任何作用

#312 liqiuyua closed 7 months ago
0
DFT➕U打开，却对能带不起任何作用。

#311 liqiuyua closed 7 months ago
1
对于DFT➕U功能的问题

#310 liqiuyua closed 7 months ago
0
Change `namespace A::B{}` to `namespace A{namespace B{}}`

#309 PeizeLin closed 7 months ago
0
Fix: dos plot for nspin=2

#308 1041176461 closed 7 months ago
0
关于傅里叶变换网格的疑问

#307 WN90 closed 4 months ago
0
Initialize variable "no use c4" in bessel_basis.cpp

#306 Fisheory closed 7 months ago
0
initialized some uninitialized variables before. And fix a containerOutOfBounds error.

#305 yuuv12 closed 7 months ago
0
Initialize info in /source/module_ri/ABFs_Construct_PCA.cpp

#304 HaCTang closed 7 months ago
0
Pureorangeade patch 2

#303 Pureorangeade closed 7 months ago
0
增加输出功能：输出每个原子的磁矩，极角和方位角

#302 liqiuyua closed 7 months ago
1
warning.log shows “soc does not support gamma only calculation” when I am sure that lspinorb is set to be 0

#301 ZhongShen666 closed 8 months ago
0
warning.log shows “soc does not support gamma only calculation” when I am sure that lspinorb is set to be 0

#300 ZhongShen666 closed 8 months ago
1
安装abacus更多功能出现问题。

#299 liqiuyua closed 8 months ago
1
Feature Request: Calculation of Second- and Third-Order Nonlinear Optical Properties

#298 SchrodingersCattt closed 8 months ago
1
Add ENABLE_RAPIDJSON option to control the output of abacus.json

#297 pxlxingliang closed 10 months ago
0
Errors while compiling ELPA.

#296 ignisfatuus28 closed 10 months ago
0
Optimize the GPU code of gint_rho using the CUDA math library

#295 dzzz2001 closed 10 months ago
1
Fix: several bugs exceeded the upper limit of int when calculating large systems

#294 PeizeLin closed 11 months ago
0
For large atomic systems calculate band structures

#293 qlxu2015 closed 10 months ago
1
The efficiency issues in running molecular dynamics simulations with the abacus

#292 JiajiaLiu7451 closed 10 months ago
1
Update version & add tag

#291 wenfei-li closed 1 year ago
0
Differences in memory consumption between version 3.4.0 & 3.4.2

#290 zhangzju closed 10 months ago
1
Fix: fix Memory::print_all() result error (#2307)

#289 Critsium-xy closed 1 year ago
0
Build(deps): Bump docker/build-push-action from 4 to 5

#288 dependabot[bot] closed 1 year ago
1