Release v3.3.2 · deepmodeling/abacus-develop

What's Changed

Feature

Feature: add a parameter symmetry_autoclose to control the behavior when symmetry error occurs by @maki49 in #2740
Feature : added paw_cell_libpaw and test by @wenfei-li in #2815

Refactor: remove redundant code xc_functional_vxc.cpp by @Satinelamp in #2756
Refactor: Two center integral implemented in module_nao by @jinzx10 in #2757
Refactor: CubicSpline class stores derivatives instead of polynomial coefficients by @jinzx10 in #2772
Refactor: add UnitTests and new functions and OverlapNew operator with HContainer by @dyzheng in #2777
Refactor: remove a useless head file in cal_dm.h by @WHUweiqingzhou in #2774
Refactor: make vl_grid_to_2D and Gint_inout independent of LCAO_Matrix by @maki49 in #2758
Refactor: make RealGauntTable singleton by @jinzx10 in #2789
Refactor: new CubicSpline interface by @jinzx10 in #2800
Refactor: add UnitTests for OverlapNew with SOC case and optimize performance of HContainer by @dyzheng in #2786
Refactor: Implement read and write dmk with a UnitTest by @WHUweiqingzhou in #2809

Fix: add a initialization of lmaxmax in UnitTests cell_unitcell_test_setupcell by @WHUweiqingzhou in #2767
Fix: check atom types consistency between STRU and DP model by @YuLiu98 in #2770
Fix: Add cuda arch 3.5 compilation support for ABACUS by @denghuilu in #2794
Fix: bug in print_PAOs() by @YuLiu98 in #2790
Fix: autoset bx/by/bz when set nx/ny/nz manually by @hongriTianqi in #2791
Fix FileNotFoundError in unit test io_bessel_basis by @kirk0830 in #2811
Fix: wrong stress results of scan when NPROC_IN_POOLS is large by @Qianruipku in #2814
Fix: out_mat_t does not work by @hongriTianqi in #2826

Test: add a parallel script for parallel_2d_test by @hongriTianqi in #2764
Test: add parallel scripts for parallel_orbitals unit tests by @hongriTianqi in #2778
Test: add a unit test to constructor SR from reading csr file by @hongriTianqi in #2780
Test: fix timer.cpp to avoid multiple intel unit tests failure by @hongriTianqi in #2819
Test: add a unit test for zhegv in lapack_connector by @hongriTianqi in #2796