v2.3.1

Features

• implemented mgga in lcao basis; fixed a few bugs in mgga in PW basis by @wenfei-li in deepmodeling#1055

Bug Fix

• Fix warnings and errors when compiling UT with g++-11 by @caic99 in deepmodeling#1064
• fix(symmetry):remove space group with translation in rho_symmetry by @pxlxingliang in deepmodeling#1066
• fix charge extrapolation method by @YuLiu98 in deepmodeling#1060
• Fix the problem that HR and SR sparse matrices are not output when out_mat_hs2=1. by @jingan-181 in #158
• modify RPBE to PBE_R corresponding to revPBE functional by @1041176461 in #160
• fix bug in LCAO_Hamilt::calculate_HR_exx_sparse() by @PeizeLin in #161
• Fix&Test: upf100 pseudopotential reading bug, related case is added to CI by @dyzheng in deepmodeling#1050

Refactor

• Refactor: added Operator for PW code, removed use of hamilt_pw_old.cpp by @dyzheng in deepmodeling#1062
• refactor: deliver warning in output when zvalence too large by @hongriTianqi in deepmodeling#1063

Build & Test

• Build: introduce new CI container by @caic99 in deepmodeling#1065
• Build: refactor cereal module by @caic99 in deepmodeling#1076
• Test(integrate): add omp thread number support by @caic99 in deepmodeling#1077
• Build: add python3 to test image by @caic99 in deepmodeling#1078
• test(integrate):the test of output of H/S and H(R)/S(R) matrixs by @pxlxingliang in deepmodeling#1084
• Fix&Test: scan functional in PW code and added test case 116_PW_scan_Si2 by @dyzheng in deepmodeling#1089

Documentation

• docs: improve dos, add BSSE and wfc in example dir by @hongriTianqi in deepmodeling#1083

Full Changelog: v2.3.0...v2.3.1