Release v2.2.4 · deepmodeling/abacus-develop

What's Changed

feature: add a function of compensating charge to the surchem module. by @Asuna981002 in #961
Feature: detect omp threads automatically. by @caic99 in #990

fix : add judgment for sto-md to make a dir by @YuLiu98 in #956
fix : bcast unitcell in MSST by @YuLiu98 in #991
fix : continuous writing for md when out_alllog==1 by @YuLiu98 in #973
fix : EDIFF is constantly zero in lcao scf by @YuLiu98 in #985
fix : fix bug in module_surchem/efield.cpp by @YuLiu98 in #953
fix : fix md bug when cal_stress=0 by @YuLiu98 in #966
fix : revert and to or in the last commit by @YuLiu98 in #958
fix a bug that different cores have different scale that make MD stuck by @Qianruipku in #967
fix(gint): alloc-dealloc mismatch by @wenfei-li in #998
Fix: add OpenMP flag properly. by @caic99 in #965
fix: memory leak by @Qianruipku in #999
Build: fix OepnMP link for intel compiler by @caic99 in #954
Build: revise CMakeLists by @caic99 in #952
Fix: vdwd2 relax bug, DFTU parameter reading in INPUT, openmp for nonlocal pp by @dyzheng in #1006
Fix(wannier90): bug for to_wannier90 class initialization in LCAO code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1010

Refactor: add HSolver module in LCAO by @dyzheng in #1002
gint : merge pull from developed by @wenfei-li in #969
gint : modify cal_env and cal_env_k; move to a separate directory by @wenfei-li in #971
Gint : modify multi-k force by @wenfei-li in #929
gint : reconstruction by @wenfei-li in #931
Gint : reconstruction of grid integration by @wenfei-li in #980
pull change from develope by @wenfei-li in #970
Refactor：Replace all FFT with pw_basis by @Qianruipku in #983
Refactor：Replace FFT of density with ModulePW::PW_Basis by @Qianruipku in #955
Refactor：Replace fft with new pw_module by @Qianruipku in #986

Build: add python for CI result parsing. (#962) by @caic99 in #982
test(cusolver): add the running of hsolver_diago in CUDA TEST by @pxlxingliang in #996
test(cusolver): do not run elpa/scalapack in the UT of Cusolver by @pxlxingliang in #995
test(integrate): add CI tests for out_dm=1, out_mul=1, init_wfc=file in lcao, respectively by @hongriTianqi in #976
test(integrate): add the test of out_wfc_r by @pxlxingliang in #968
test(integrate): add the test of output of out_wfc_pw by @pxlxingliang in #975
test(integrate): ienvelope calculation with lcao by @hongriTianqi in #949
test(integrate): istate calculation in lcao by @hongriTianqi in #963
test(integrate): out_wfc_lcao > 0 in lcao basis by @hongriTianqi in #960
test(integrate):add the test about the key mem_saver by @pxlxingliang in #979
test(performance):fix run command, out of summary, P105 ref result by @pxlxingliang in #993

Full Changelog: v2.2.3...v2.2.4