v3.9.0.26
What's Changed
Feature
- Feature: add class PotXC_FDM and Pot_Cosikr by @linpeize in #6962
- [Feature] Add gemv_op_mt for DSP by @Cstandardlib in #7009
- [Feature] Allow compile LCAO version on DSP by @Critsium-xy in #7013
- Feature: Multi-GPU support for RT-TDDFT by @AsTonyshment in #7026
Fix
- Fix: correct the unit conversion between Plumed and ASE in example by @kirk0830 in #6993
- Fix buffer overflow in H_Ewald_pw::rgen for very small unit cells / high ecutwfc by @Copilot in #7025
- [Fix] Fix mxr, use estimate for hardcoded instance by @Cstandardlib in #7036
- Fix DSP count check problem by @Critsium-xy in #7035
- Fix: use direct import of full_3x3_to_voigt_6_index by @kirk0830 in #7042
- Fix: dsp memory op by @Cstandardlib in #7056
- Fix: Add DSP gemm pack with auto memcpy to buffer by @Cstandardlib in #7060
- Fix: Fix DSP gemv_op_mt compile by @Cstandardlib in #7079
Refactor
- Refactor: Optimize memory management in RT-TDDFT to enable large-scale GPU calculations by @AsTonyshment in #6995
- Refactor: remove dependence of Tensor for cg interface by @Cstandardlib in #7000
- Refactor: Use a unified hpsi_func/spsi_func for all ks_solvers by @Cstandardlib in #7002
- refactor esolver_ks_pw by @mohanchen in #7008
- Refactor device parameter in esolver_ks_pw by @mohanchen in #7016
- Refactor: add
nullptrfor uninitialized pointer by @linpeize in #7027 - Refactor: add nullptr for uninitialized pointer by @linpeize in #7069
- Refactor: add nullptr for uninitialized pointer by @linpeize in #7078
- Esolver refactor for LCAO and pw by @mohanchen in #7012
- Try removing template dependency of ESolver by @mohanchen in #7014
- We remove the template of ESolver_KS !!! by @mohanchen in #7015
- Remove template of ESolver_KS_pw: just a first step by @mohanchen in #7024
- Let’s try removing the template of ESolver_KS_pw again by @mohanchen in #7028
- add const for variable functions by @linpeize in #7037
Others(Docs / Build / Tests / quality / version)
- Code quality improvements by @mohanchen in #7001
- Build(deps): Bump actions/checkout from 4 to 6 by @dependabot[bot] in #6988
- Build(deps): Bump crazy-max/ghaction-github-pages from 4 to 5 by @dependabot[bot] in #6990
- Build(deps): Bump actions/upload-artifact from 6 to 7 by @dependabot[bot] in #6989
- Build(deps): Bump docker/setup-buildx-action from 3 to 4 by @dependabot[bot] in #7006
- Build(deps): Bump docker/login-action from 3 to 4 by @dependabot[bot] in #7005
- Build(deps): Bump docker/metadata-action from 5 to 6 by @dependabot[bot] in #7004
- Build(deps): Bump docker/build-push-action from 6 to 7 by @dependabot[bot] in #7003
- Docs: fix default value for
ks_solverby @Cstandardlib in #7011 - [Tests] Remove sum_cube.cpp that has been replaced by sum_cube.py by @Cstandardlib in #7029
- add output-specification in doc (Useful information for formats of output files) by @mohanchen in #7030
- Put on the link of output-specification in doc by @mohanchen in #7031
- Stabilize RI RPA/EXX and Ewald EXX method merge on develop by @AroundPeking in #7019
- Update version to v3.9.0.26 by @ieiue in #7070
New Contributors
- @PKUJZX made their first contribution in #7038
- @samomoyed made their first contribution in #7043
- @RXL6105505822 made their first contribution in #7048
- @JohnHe233 made their first contribution in #7064
Full Changelog: v3.9.0.25...v3.9.0.26