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v3.9.0.20

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@Flying-dragon-boxing Flying-dragon-boxing released this 06 Dec 06:11
· 10 commits to develop since this release
f1c5f1b

What's Changed

Fix

  • Fix: remove gamma_only_local as para of write_rhog by @YuLiu98 in #6733
  • [Fix] Remove useless code in CMakeLists by @Critsium-xy in #6732
  • filter input non-ASCII char before process by @goodchong in #6739
  • Fix: Increase threshold for 187_PW_MD_SDFT_ALL_GPU test by @Qianruipku in #6742
  • Fix: Change int to long long in save_sparse to avoid overflow. by @ErjieWu in #6743
  • Fix: EXX PW occupation number issue in nspin==2 && support for CUDA-Aware MPI marco by @Flying-dragon-boxing in #6750
  • Fix CUDA GPU detection crash when running with device=cpu on machines without GPU by @Copilot in #6759

Feature

  • [Feature]A new -i/-I/--info argument to show details of configuration and compilation by @ZhouXY-PKU in #6734
  • Feature: support init_chg dm to restart with DMR by @dyzheng in #6753
  • Feature: tools for selective dynamics with ABACUS + Phonopy by @YuLiu98 in #6755
  • Feature: Support RT-TDDFT EDM (energy-density matrix) calculation on GPU by @AsTonyshment in #6762

Refactor

  • refactor the call of initialization of charge density by @mohanchen in #6744
  • Update some names of deepks tests and refactor some ofdft codes by @mohanchen in #6754

Others

New Contributors

  • @Copilot made their first contribution in #6759

Full Changelog: v3.9.0.19...v3.9.0.20