5 Pull requests merged by 5 people

• Refactor: delete paw code， will add back the paw code with a better plan.

  #6225 merged May 19, 2025

• Update the output and readin of electronic wave functions in plane wave basis set

  #6223 merged May 19, 2025

• Feature: Support cube format real-space wave function output for Plane Wave basis set

  #6217 merged May 17, 2025

• [Test] Make tests in module_io, module_hsolver and module_cell indenpendent

  #6218 merged May 16, 2025

• Resolve the segmentation fault occurring in the pw float implementation

  #6130 merged May 16, 2025

4 Pull requests opened by 3 people

• Feature: Implementations of Range-Separated Hybrid Functionals

  #6220 opened May 16, 2025

• Add more types bandgap of labels for deepks

  #6226 opened May 19, 2025

• [Test] Add tests in subdirectories to its module

  #6231 opened May 21, 2025

• [Test] Make tests in Module_Psi, Module_MD and Module_RI indenpendent

  #6232 opened May 21, 2025

3 Issues closed by 2 people

• LCAO Partial charge density calculation failed by `get_pchg`: Outputs `NaN` in v3.9.0.4, Works in older v3.8.5

  #6228 closed May 19, 2025

• Feature Request: Support `cube` format real-space wave function output for Plane Wave basis set

  #6216 closed May 17, 2025

• Bug: Please enable floatfftw in the cmake to use float fft when precision is set to single using GPU

  #6111 closed May 16, 2025

6 Issues opened by 5 people

• Bug: Stress result is wrong in NSCF calculations

  #6230 opened May 21, 2025

• Bug: Segmentation fault during SCF calculation in v3.9.0.3+ for specific structure (`MPI_ERR_TRUNCATE`)

  #6229 opened May 20, 2025

• Bug: Partial charge density and wavefunction ouput under PW basis is incorrect when `kpar` is on

  #6227 opened May 19, 2025

• There is no exx export in running_nscf.log when calculating band structure using HSE functional

  #6224 opened May 18, 2025

• FindBLAS.cmake and FindLAPACK.cmake cause infinite recursion with find_package

  #6222 opened May 17, 2025

• One case in Integrated test sometimes fails

  #6219 opened May 15, 2025

4 Unresolved conversations

Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.

• the time used for the local potential during the relaxation calculation is 2.5 times that of the SCF calculation for HSE function.

  #6212 commented on May 15, 2025 • 0 new comments

• There is an Error: The movement of atom is larger than the length of cell.

  #6196 commented on May 18, 2025 • 0 new comments

• Reactor FFT format and add RAII for resource handler

  #6156 commented on May 20, 2025 • 0 new comments

• Fix: if restart but can't find Hexx files, warning and run as usual (automatically initialized the density)

  #6194 commented on May 19, 2025 • 0 new comments