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Docs of berry phase calculation should be modified with setting symmetry = -1
#4328
opened Jun 7, 2024 by
Luc1anoo
1 of 9 tasks
Request: Transition State Optimization in ABACUS itself
#4327
opened Jun 7, 2024 by
QuantumMisaka
14 tasks
Perf: OOM in 4*32GB DCU
Performance
Issues related to fail running ABACUS
#4325
opened Jun 7, 2024 by
WHUweiqingzhou
9 tasks
Refactor DiagoDavid to Eliminate External Dependencies on DiagoIterAssist
#4320
opened Jun 6, 2024 by
Cstandardlib
2 of 8 tasks
pw_diag_thr
should not increase in SCF loop in function set_diagethr()
#4317
opened Jun 6, 2024 by
dyzheng
14 tasks
The stress and force programs of SDFT and KSDFT can be unified.
#4314
opened Jun 5, 2024 by
Qianruipku
8 tasks
HSE calculation is interrupted without error reports
#4310
opened Jun 5, 2024 by
pxlxingliang
9 tasks
Compilation errors with the GNU environment
Compile & CICD
Issues related to compiling ABACUS
#4309
opened Jun 5, 2024 by
LiuXiaohui123321
Compile too slowly and have a lot of redundant warnings.
Compile & CICD
Issues related to compiling ABACUS
#4308
opened Jun 4, 2024 by
grysgreat
16 tasks
Refactor: restart LCAO calculation from wavefunction
Plans
Plan to do something
#4303
opened Jun 4, 2024 by
kirk0830
8 tasks
The output LCAO wavefunction is different by compiled with intel and gnu
Input&Output
Suitable for coders without knowing too many DFT details
#4297
opened Jun 3, 2024 by
pxlxingliang
16 tasks
Compilation error with the Sugon environment
Compile & CICD
Issues related to compiling ABACUS
#4296
opened Jun 3, 2024 by
denghuilu
8 of 16 tasks
Found a Bug during Integration Test and Unit Test / Test when Trying to Do a PR
Questions
Raise your quesiton! We will answer it.
#4293
opened Jun 2, 2024 by
HaCTang
16 tasks
Different converged energy for H_2 molecule on Debian and CentOS
High Priority
Bugs which needs to be fixed ASAP.
#4291
opened Jun 2, 2024 by
kluophysics
16 tasks
Undefine problem in Bugs that only solvable with sufficient knowledge of DFT
source\module_cell\parallel_kpoints.h
Bug Report (Exclude input and output)
#4290
opened Jun 2, 2024 by
jwsyzy
8 tasks
Question: about the default value setting of parameter Raise your quesiton! We will answer it.
ecutwfc
Questions
#4283
opened May 31, 2024 by
kirk0830
1 of 10 tasks
Perf: Try to accelerate the performance of DiagoCG on GPU
Performance
Issues related to fail running ABACUS
#4275
opened May 30, 2024 by
dyzheng
9 tasks
Refactor: the force and stress calculations related to two-center integrals
Refactor
Refactor ABACUS codes
#4274
opened May 30, 2024 by
WHUweiqingzhou
14 tasks
Non-magnetic atoms are magnetized by nupdown constraint
Bug Report (Exclude input and output)
Bugs that only solvable with sufficient knowledge of DFT
#4255
opened May 28, 2024 by
Shen-Zhen-Xiong
16 tasks
When using cusolver, multithreading is slower than multiprocessing
Performance
Issues related to fail running ABACUS
#4247
opened May 27, 2024 by
xuan112358
9 tasks
Need to uniform the file name of the output of wave functions coefficients
Input&Output
Suitable for coders without knowing too many DFT details
#4246
opened May 27, 2024 by
pxlxingliang
8 tasks
Refactor: the constructor && diag functions of Reduce the "entropy" of the code to 0
dav-subspace
class are confusing
The Absolute Zero
#4241
opened May 26, 2024 by
haozhihan
8 tasks
Can ABACUS export the matrix elements of the angular momentum operator in the real-space atomic basis?
Feature Discussed
The features will be discussed first but will not be implemented soon
#4231
opened May 24, 2024 by
QuantumLab-ZY
14 tasks
Cannot converge when using the SOC in a pure 16 atoms iron system.
Performance
Issues related to fail running ABACUS
#4226
opened May 24, 2024 by
flinky-ai
16 tasks
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