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unnecessarily compiled lib in CMake when ENABLE_LCAO is OFF.
#4354
opened Jun 12, 2024 by
Qianruipku
8 tasks
remove esolver_ks_pw_too.cpp, esolver_sdft_pw_too.cpp and create a new class to do DOS and Kudo-Greenwood calculation
The Absolute Zero
Reduce the "entropy" of the code to 0
#4344
opened Jun 11, 2024 by
Qianruipku
8 tasks
Test: our CICD auto test workflow does not work fully as expected
Compile & CICD
Issues related to compiling ABACUS
#4335
opened Jun 8, 2024 by
kirk0830
9 tasks
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
Feature Discussed
The features will be discussed first but will not be implemented soon
#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
The Absolute Zero
Reduce the "entropy" of the code to 0
#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.
The Absolute Zero
Reduce the "entropy" of the code to 0
#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
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
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Updated in the last three days: updated:>2024-06-09.