Related Issues (20)
- The doxygen unit test on my branch is not passing HOT 1
- Compile too slowly and have a lot of redundant warnings. HOT 4
- Compilation errors with the GNU environment HOT 14
- HSE calculation is interrupted without error reports HOT 1
- Numerical atomic orbitals for Ti_ONCV_PBE-1.0.upf including unoccupied bands as reference HOT 2
- The stress and force programs of SDFT and KSDFT can be unified.
- Feature: update LibComm to the latest version HOT 2
- `pw_diag_thr` should not increase in SCF loop in function `set_diagethr()` HOT 1
- Refactor DiagoDavid to Eliminate External Dependencies on DiagoIterAssist
- Perf: OOM in 4*32GB DCU
- Request: Transition State Optimization in ABACUS itself HOT 1
- Docs of berry phase calculation should be modified with setting symmetry = -1
- Test: our CICD auto test workflow does not work fully as expected HOT 3
- Not found scalapck when compiling UTs
- Error: xhegvd failed, linear dependent basis functions in ABACUS-PW-ultrasoft pspot calculation HOT 2
- remove esolver_ks_pw_too.cpp, esolver_sdft_pw_too.cpp and create a new class to do DOS and Kudo-Greenwood calculation
- LCAO cannot give correct elastic constants of NbTiZrHf HOT 2
- The output of average electrostatic potential needs to be more clear HOT 1
- Test: weekly test of examples/ is failed
- unnecessarily compiled lib in CMake when ENABLE_LCAO is OFF. HOT 1
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