·
5 commits
to develop
since this release
New Features
- [Feature] Add Windows Installer for ABACUS by @Critsium-xy in #7267
- [Feature] Allow selecting which version to install for windows installer by @Critsium-xy in #7278
- [Feature] abacusw90: A Wannier90 interface for ABACUS by @ZhouXY-PKU in #7248
- Feature: Implement moving spatial gauge for RT-TDDFT Ehrenfest dynamics (developer preview) by @AsTonyshment in #7300
- Feature: Enable NCCL library for GPU-Direct collective communications in plane wave (BPCG, stochastic KG, etc.) by @Flying-dragon-boxing in #7301
- Add new search algorithm by @19hello in #7337
- Support non-ASCII (CJK) paths in Windows installer by @Critsium-xy in #7342
Bug Fixes
- Fix a GPU compiling issue by @mohanchen in #7255
- fix some format issues by @mohanchen in #7259
- add a small threshold (e.g., 1.0e-15) when writing occupation numbers by @mohanchen in #7257
- Fix: switch to support the solid spherical harmonics that is consistent with other functionalities by @kirk0830 in #7258
- [Fix] Using
WARNING_QUITwhen settinggamma_only=1for Wannier90-related calculations by @ZhouXY-PKU in #7266 - Add guard for hsolver rank-deficient cases by @Cstandardlib in #7284
- Fix(pw): suppress spurious warning when no plane waves exist for a k-point by @Cstandardlib in #7282
- [Fix] Fix the wrong paths in the wannier-interface CI/CD workflow by @ZhouXY-PKU in #7293
- fix docker.intel by @mohanchen in #7256
- [Fix] Eliminate unnecessary vkb CPU allocation on GPU path by @Cstandardlib in #7296
- Fix: Fix ELF for kpar > 1 by @sunliang98 in #7307
- Toolchain: Fix package installing issue by @Growl1234 in #7315
- Fix TITLE() in module_xc by @linpeize in #7330
- Fix a matrix comparison in exx symmetry by @maki49 in #7335
- fix output by @mohanchen in #7317
- Fix: Fix missing EXX contribution in RT-TDDFT evolution steps by @AsTonyshment in #7344
Refactoring
- Build(deps): Bump actions/upload-pages-artifact from 4 to 5 by @dependabot[bot] in #7262
- Build(deps): Bump actions/upload-artifact from 4 to 7 by @dependabot[bot] in #7263
- Do not output time.json. If timer information is required, please extract it from running.log instead. by @mohanchen in #7261
- [Refactor] Move abfs-vector3_order from source_base to module_ri by @Critsium-xy in #7270
- Update outputs of LCAO and DeePKS by @mohanchen in #7275
- Remove temporary output file in DeePKS. by @ErjieWu in #7276
- delete libpaw (useless) by @mohanchen in #7273
- remove PAW-related codes by @mohanchen in #7277
- Build(deps): Bump conda-incubator/setup-miniconda from 3 to 4 by @dependabot[bot] in #7287
- Toolchain: Packages updating by @Growl1234 in #7285
- Toolchain: Remove notice of downloading from master branch by @Growl1234 in #7303
- Build(deps): Bump actions/setup-python from 5 to 6 by @dependabot[bot] in #7309
- Build(deps): Bump actions/checkout from 4 to 6 by @dependabot[bot] in #7308
- Refactor: update
#includein all files by @linpeize in #7289 - Toolchain 202601 by @QuantumMisaka in #7310
- [Refactor] Remove some dependencies in module_base by @Critsium-xy in #7311
- Refactor: EXX PW now uses the new
Parallel_devicecommunication interface by @Flying-dragon-boxing in #7312 - [Refactor] Remove unnecessary manual MPI_Reduce in hsolver dav code by @Cstandardlib in #7314
- Remove parameter.h include of files in source_base by @Critsium-xy in #7318
- Toolchain: Use "filter_setup" functional for a cleaner setup file by @Growl1234 in #7319
- Remove dependencies in rest files in source_base by @Critsium-xy in #7333
- [Refactor] Shorten verbose names in module_gint by @dzzz2001 in #7336
Documentation
- Move windows_installer document's path by @Critsium-xy in #7274
- Doc: Enhance the doc of
scf_thrandscf_ene_thrby @sunliang98 in #7280 - Add example Co6Nb4Os2 by @mohanchen in #7316
Version Update
- Update version to v3.11.0-beta.2 by @AsTonyshment in #7343
Full Changelog: 3.11.0-beta.1...v3.11.0-beta.2