v3.5.3
Feature
- Refactor&Feature: Rebuild rapidjson module. by @grysgreat in deepmodeling#3545
- Feature: Add json array support and unit test. by @grysgreat in deepmodeling#3584
- Feature: support double_grid in mix_rho_recip_new() by @WHUweiqingzhou in deepmodeling#3577
- Feature: TDDFT velocity gague by @ESROAMER in deepmodeling#3576
- Feature: Pythonization of math_integral in Module Base by @jieli-matrix in deepmodeling#3574
Refactor
- Refactor: namespace ABFs_Construct::PCA by @PeizeLin in deepmodeling#3546
- Refactor: charge_mixing::set_mixing() by @WHUweiqingzhou in deepmodeling#3596
- Refactor: split Charge_Mixing::set_mixing into set_mixing and init_mixing by @WHUweiqingzhou in deepmodeling#3601
- Refactor: let Charge_Mixing::inner_product_recip_hartree supports all cases by @WHUweiqingzhou in deepmodeling#3604
- Refactor: rename Kerker_screen_recip() and add more UnitTests to protect Charge_Mixing by @WHUweiqingzhou in deepmodeling#3609
Bug Fixes
- Fix: add docs and example to show how to perform magnetic calculations of atomic systems by @WHUweiqingzhou in deepmodeling#3571
- Fix the bug that the Wannier90 interface does not report error informations when reading files under MPI. by @jingan-181 in deepmodeling#3563
- Fix: Address compilation warnings in clang compiler by @denghuilu in deepmodeling#3593
- Fix: memory leak in module_nao by @dyzheng in deepmodeling#3602
Build
- CUDA: Add device error check for CUDA API and device function by @denghuilu in deepmodeling#3575
- GPU: Add rocm error check by @denghuilu in deepmodeling#3585
Documentation
- Docs: add introductions to ci/cd and new modules by @caic99 in deepmodeling#3610
Full Changelog: v3.5.2...v3.5.3