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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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Refactor: refactor the relevant code for psi initializer
#5474
haozhihan
closed
3 days ago
0
update code format of Exx_LIP
#5473
PeizeLin
closed
1 week ago
0
Weekly example test is failed at 20241113
#5472
pxlxingliang
closed
1 week ago
0
Feature: GPU Memory Recorder
#5471
Critsium-xy
closed
1 week ago
0
Code: Increase target code coverage ratio up to 80% before v3.9.0
#5470
WHUweiqingzhou
opened
1 week ago
1
Fix: let the coverage test pass without checking for its correctness
#5469
WHUweiqingzhou
closed
1 week ago
1
Fix the repeated initial guess and use diagonal precondition in LR::HSolver; Fix a segfault and non-hermitian in multi-k op_lr_exx
#5468
maki49
closed
1 week ago
0
Implement a new BFGS optimizer, used for geometry relaxation
#5467
19hello
opened
1 week ago
15
`out_mat_hs` label does not supported in nscf calculations.
#5466
ErjieWu
closed
1 week ago
0
Bug: ABACUS LCAO memory cost increases during SCF iteration and causes OOM
#5465
kirk0830
opened
1 week ago
2
Fix: Compiling error for ROCM
#5464
dyzheng
closed
1 week ago
1
S matrix should not cost memory when using Norm-conserving Pseudopotentials(NCPP)
#5463
Qianruipku
opened
1 week ago
0
Feature: change the default value of `printe` from `100` to `scf_nmax`
#5462
WHUweiqingzhou
closed
1 week ago
0
Discussion: What's the Suitable Framework for HSolver Module in LCAO Iterative Solver
#5461
Cstandardlib
closed
12 hours ago
0
Feature: multicollinear LDA & GGA
#5460
jinzx10
closed
2 days ago
0
Return value is 0 after calculation error
#5459
Angel-Jia
opened
1 week ago
0
Toolchain update: use new intel-OneAPI compiler as default
#5458
QuantumMisaka
closed
1 week ago
2
Compile ABACUS by toolchain with new Intel OneAPI compiler
#5457
QuantumMisaka
closed
1 week ago
0
Fix R-index mismatch in lr_util_hcontainer
#5456
maki49
closed
1 week ago
0
Refactor: remove nscf()
#5455
YuLiu98
closed
1 week ago
0
update toolchain LibComm sha256
#5454
PeizeLin
closed
1 week ago
0
Add function to support reading cereal binary format HexxR files.
#5453
ErjieWu
closed
1 week ago
0
Test: CI tests for HSE look weird
#5452
WHUweiqingzhou
closed
1 week ago
0
fixing the sigma value in example input files and adding comments to the ecutwfc keyword (Useful Information: lower the barrier for users who is not familiar with 'ecut' in the INPUT file))
#5451
BariumOxide13716
closed
1 week ago
1
just test
#5450
push-the-wall
closed
1 week ago
0
just test commit ci lite
#5449
goodchong
closed
1 week ago
0
Test pre commit
#5448
goodchong
closed
1 week ago
0
Test pre commitTest github pre_commit.ci again from haochong
#5447
goodchong
closed
1 week ago
0
Test github pre_commit.ci
#5446
PeizeLin
closed
17 hours ago
0
Refactor: runner() of esolver_ks
#5445
YuLiu98
closed
1 week ago
0
Fix blas_connector.cpp warnings and math_kernel_op.cu warnings
#5444
Critsium-xy
closed
2 weeks ago
0
Fix: lack of real-number version of `dngvx_op` in `dav_subspace`
#5443
maki49
closed
1 week ago
0
Rewrite test for HSolver
#5442
Cstandardlib
opened
2 weeks ago
1
the relax calculation cannot manage the memory very well
#5441
gradencapaldi
opened
2 weeks ago
0
Fix: fix the conflict between mixing_restart and scf_os_stop
#5440
WHUweiqingzhou
closed
2 weeks ago
0
Fix: potential segmentation fault in DFTU force&stress
#5439
dyzheng
closed
2 weeks ago
0
Bug: DFTU calculation cannot finish normally
#5438
WHUweiqingzhou
closed
2 weeks ago
0
Bug: `scf_os_stop` conflicts with `mixing_restart`
#5437
WHUweiqingzhou
closed
2 weeks ago
0
LibComm v0.1.1 fails to run EXX cases in parallel on my machine
#5436
maki49
closed
1 week ago
2
Perf: minor optimization in module_lr
#5435
maki49
closed
1 week ago
2
Questions about the use of DeePKS
#5434
yycx1111
closed
1 week ago
8
BUG: spin-polarized CG cell-relax blast for Fe3C bulk
#5433
QuantumMisaka
opened
2 weeks ago
0
Integration test: Rename folders for consistency with `get_pchg` and `get_wf`
#5431
AsTonyshment
closed
2 weeks ago
0
Feature: `get_pchg` and `get_wf` do not currently support `nspin=4`
#5430
AsTonyshment
opened
2 weeks ago
0
Test: Integration test names related to `get_pchg` and `get_wf` should be updated
#5429
AsTonyshment
closed
2 weeks ago
0
Remove git submodule LibRI and LibComm
#5428
PeizeLin
closed
2 weeks ago
0
Code: divide charge_mixing.cpp into some files
#5427
WHUweiqingzhou
closed
1 week ago
1
Refactor: refactor iter_finish and iter_init
#5426
YuLiu98
closed
2 weeks ago
0
Code: refactor `charge_mixing.cpp`
#5425
WHUweiqingzhou
closed
1 week ago
0
Some separate directories are needed to store the corresponding files of each MD steps
#5424
1041176461
closed
2 weeks ago
4
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