Release v3.3.0 · abacusmodeling/abacus-develop

What's Changed

restart for tddft by @lyb9812 in deepmodeling#2628
enable the reading of mismatched charge density by @YuLiu98 in deepmodeling#2668
Implementation of PAW in ABACUS by @wenfei-li in deepmodeling#2633
new tools for developers "module_hcontainer" , used for LCAO code by @dyzheng in deepmodeling#2578
enable charge extrapolation for mismatched grids in vc-md by @YuLiu98 in deepmodeling#2681
implementation of PAW by @wenfei-li in deepmodeling#2694
submodule LibRI updated by @PeizeLin in deepmodeling#2712

remove "using namespace std" in module_ao by @Satinelamp in deepmodeling#2647
restrict flags that do not comply with nvcc requirements by @denghuilu in deepmodeling#2619
add quadrature method for spherical Bessel transform by @jinzx10 in deepmodeling#2678
remove "using namespace std" by @Satinelamp in deepmodeling#2660
usability enhancement of RadialCollection class by @jinzx10 in deepmodeling#2687
Enable the container tensor by default by @denghuilu in deepmodeling#2673
refactor Parallel_Orbitals by @maki49 in deepmodeling#2692
more grid type support for NumericalRadial & new sphbesj by @jinzx10 in deepmodeling#2693
remove "using namespace std" in module_io by @Satinelamp in deepmodeling#2685
remove warning in chg extrapolation by @YuLiu98 in deepmodeling#2718
split form for outputfile of HS matrix and wfc by @lyb9812 in deepmodeling#2612

restore DM output file name to SPIN1_DM by @hongriTianqi in deepmodeling#2658
the judgment in examples/out_s_multik/run.sh by @pxlxingliang in deepmodeling#2662
add warning for gamma_only in tddft by @lyb9812 in deepmodeling#2664
Simpson's integration for uneven intervals by @jinzx10 in deepmodeling#2669
output numerical descriptor into STRU when needed by @YuLiu98 in deepmodeling#2670
bug when smearing is fixed and npin is 2 by @pxlxingliang in deepmodeling#2679
set defualt of bx/y/z to 1 when calculation is get_wf by @pxlxingliang in deepmodeling#2677
change WARNING_QUIT() from exit(0) to exit(1). by @baixiaokuang in deepmodeling#2684
Bump cuda base image version by @caic99 in deepmodeling#2698
bug in soc without noncolin by @dyzheng in deepmodeling#2696
symmetry-increasing case in cell-relax by @maki49 in deepmodeling#2700
the case that the symmetry decrease then increase in cell-relax by @maki49 in deepmodeling#2713
Replace the ignore function in READ_VALUE with getline. by @sunliang98 in deepmodeling#2717
deepks compile error provided libnpy path by @maki49 in deepmodeling#2706
a numerical error leading to symmetry bug by @maki49 in deepmodeling#2705

UnitTest for module_surchem by @sunml99 in deepmodeling#2630
increase nbands to 16 in some cases to enable parallel run with 16 cores by @pxlxingliang in deepmodeling#2657
add integrated tests for lcao md_prec_level = 2 by @YuLiu98 in deepmodeling#2631
UnitTest for module_surchem/cal_vcav and cal_vel by @sunml99 in deepmodeling#2675
UT for force/stress_symmetry and rearrangement by @maki49 in deepmodeling#2686
correct the filename in examples/wfc/lcao_ienvelop_Si2/run.sh by @pxlxingliang in deepmodeling#2688
fix a ut without installing support files by @hongriTianqi in deepmodeling#2691
Adjust and add more unit tests for module_neighbor by @hongriTianqi in deepmodeling#2714

Full Changelog: v3.2.5...v3.3.0