v3.9.0.25

What's Changed

Feature

• feat: add built-in help system with fuzzy search for INPUT parameters (Useful Information for adding new input parameters and explanations) by @zhubonan in #6935
• Feature: support pyabacus to run abacus directory (Useful information for the following developments of pyabacus) by @dyzheng in #6943
• Feature: ABACUS light-weight ASE plugin implementation by @kirk0830 in #6950

Fix

• Fix GPU single precision energy error in dav_subspace solver by @zhubonan in #6946
• Fix memory recorder by @Critsium-xy in #6952
• Fix: Fix RT-TDDFT segmentation fault caused by unconverged initial SCF by @AsTonyshment in #6954
• Fix C++17 inline constexpr to support C++11 by @dzzz2001 in #6957
• Build: create symbolic link after build by @kirk0830 in #6967
• Fix some minor formatting issue for the input-main.md by @zhubonan in #6983
• fix: nspin = 2 for init_chg=dm by @dyzheng in #6975
• Fix pw_diag_nmax default value by @Cstandardlib in #6985

Refactor

• Optimize vloc_of_g by skipping negligible analytic terms by @A-006 in #6932
• Refactor: Device module modernization and GPU initialization consolidation (Useful information for GPU coding) by @dzzz2001 in #6936
• Refactor: Unify CUDA spherical harmonics (sph_harm) implementation (Useful information for using Ylm in both CPU and GPU coding) by @dzzz2001 in #6947
• Refactor: support modern cuSOLVERMp with NCCL by @dzzz2001 in #6951
• Update CMakefile, refactor some files in source_io by @mohanchen in #6959
• Refactor output format of Mulliken charge analysis, pchg by @mohanchen in #6969
• Refactor the test directories of 02_NAO_Gamma and 03_NAO_multik, and several related output formats by @mohanchen in #6973
• Add interfaces directory by @mohanchen in #6978

Test

• [Tests] Set DOT_NUM_THREADS and force clean workspace to make the doxygen test and the container test more robust. by @ZhouXY-PKU in #6906
• Tests: Use sum_cube.py in place of sum_cube.cpp by @Cstandardlib in #6948
• [Test] Add a new category in Unit test for estate by @Critsium-xy in #6977
• Tests: Simplify MODULE_HSOLVER test to reduce time consumption by @Cstandardlib in #6980
• Update 01_PW 02_NAO_Gamma 03_NAO_multik directories by @mohanchen in #6979
• Tests: Do not run time-consuming PERF_MODULE_HSOLVER_KERNELS in CI/CD by @Cstandardlib in #6982
• [Test] Update the classification of unit tests by @Critsium-xy in #6987

Doc

• Docs: update cuSolverMP documentation for HPC SDK version differences by @dzzz2001 in #6955
• docs: Update example and docs for GPU-LCAO acceleration by @QuantumMisaka in #6961
• Docs: update the documentation of abacuslite by @kirk0830 in #6984

Version Update

• Update version to v3.9.0.25 by @ZhouXY-PKU in #6986

New Contributors

• @zhubonan made their first contribution in #6946

Full Changelog: v3.9.0.24...v3.9.0.25