v2.2.4

What's Changed

New features

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

Bug fixes and improvements

• fix : add judgment for sto-md to make a dir by @YuLiu98 in deepmodeling#956
• fix : bcast unitcell in MSST by @YuLiu98 in deepmodeling#991
• fix : continuous writing for md when out_alllog==1 by @YuLiu98 in deepmodeling#973
• fix : EDIFF is constantly zero in lcao scf by @YuLiu98 in deepmodeling#985
• fix : fix bug in module_surchem/efield.cpp by @YuLiu98 in deepmodeling#953
• fix : fix md bug when cal_stress=0 by @YuLiu98 in deepmodeling#966
• fix : revert and to or in the last commit by @YuLiu98 in deepmodeling#958
• fix a bug that different cores have different scale that make MD stuck by @Qianruipku in deepmodeling#967
• fix(gint): alloc-dealloc mismatch by @wenfei-li in deepmodeling#998
• Fix: add OpenMP flag properly. by @caic99 in deepmodeling#965
• fix: memory leak by @Qianruipku in deepmodeling#999
• Build: fix OepnMP link for intel compiler by @caic99 in deepmodeling#954
• Build: revise CMakeLists by @caic99 in deepmodeling#952
• Fix: DFT+U by @Qx80610702 in #146
• Fix: fix a bug in OpenMP optimization for nonlocal pseudo-potential under gamma-only line by @LiuXiaohui123321 in #150
• Fix: Add: add C6_default and R0_default in class Vdwd2_Parameters by @PeizeLin in #151
• Fix(wannier90): bug for to_wannier90 class initialization in LCAO code by @dyzheng in https://github.com/deepmodeling/abacus-develop/pull/1010

Code refactoring

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

Tests

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

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