v3.2.0

Features and Performance

• Feature: add macro definition __DEBUG for test-only message by @dyzheng in deepmodeling#2076
• Change output format related with Hefei-NAMD by @lyb9812 in deepmodeling#2085
• Feature: add out_app_flag to control whether output matrix in an append manner by @YuLiu98 in deepmodeling#2115
• Feature: enable three different precision levels for variable-cell MD by @YuLiu98 in deepmodeling#2123

Build and Compilation

• Build: add support for libxc 6.1 by @caic99 in deepmodeling#2079

Refactor and Code-cleanup

• Refactor: remove obsolete Gaunt-calculating method by @jinzx10 in deepmodeling#2047
• Clean-up: comment out the unused function in numerical_descriptor by @maki49 in deepmodeling#2068
• Refactor: Remove SPIN1_CHG file by @sunliang98 in deepmodeling#2033
• Refactor: change cond_wenlarge parameter to cond_dt and cond_dtbatch by @Qianruipku in deepmodeling#2089
• refactor：Solve security risks in "sto_wf.cpp" by @hzhang2001 in deepmodeling#2094
• Refactor: simplify calling of read_rho and write_rho by @hongriTianqi in deepmodeling#2110
• Refactor: rearrange code paths for module pw, ao, gint by @dyzheng in deepmodeling#2108
• Refactor: print detailed energy in md by @YuLiu98 in deepmodeling#2127
• Clean-up: correct description of nbands the input parameter by @kirk0830 in deepmodeling#2133
• Refactor: unify the energy format of md and scf by @YuLiu98 in deepmodeling#2129
• Clean-up: Correct typos in parameter description by @kirk0830 in deepmodeling#2136
• Clean-up: Update input_test_para.cpp by @yuhuan12 in deepmodeling#2146

CI and Code Coverage

• Test:UT of mkdirout by @yuhuan12 in deepmodeling#2050
• Test:UT of equal by @yuhuan12 in deepmodeling#2066
• Test: revise annotation in unitcell_test_pw.cpp by @hongriTianqi in deepmodeling#2057
• UT of matrix.print(std::ostream &os,const double threshold); by @KCJ2000 in deepmodeling#2059
• Test: reserve sparse matrix codes for future coverage by @hongriTianqi in deepmodeling#2069
• Test: refactor calculate_dos and write_istate_info by @hongriTianqi in deepmodeling#2071
• Test: add unit test for class ORB_table_alpha by @jinzx10 in deepmodeling#2073
• Test: add UT for write_istate_info and calculate_dos by @hongriTianqi in deepmodeling#2077
• Test: fix a failed ut by @hongriTianqi in deepmodeling#2084
• Test: add ut for the function write_dos_pw by @hongriTianqi in deepmodeling#2081
• Test: add UTs for DiagoCG and DiagoDavid for single precision case and fixed some bug for related code by @dyzheng in deepmodeling#2088
• Test: UnitTest for YlmRealTemplate(float) by @SeptemberMy in deepmodeling#2098
• the UT for element_basis_index by @yaohaoze in deepmodeling#2104
• Test: add ut for autoset_big_cell_size() by @dyzheng in deepmodeling#2107
• Test: add UT for read_rho by @hongriTianqi in deepmodeling#2091
• test: add UT for auto_set_big_size by @Qianruipku in deepmodeling#2109
• Test: elongate the test time limit for dynamic analysis by @Liu-RX in deepmodeling#2096
• Test:add UT for matrix::reshape by @KCJ2000 in deepmodeling#2117
• Test: add ut for Input::bcast by @hongriTianqi in deepmodeling#2116
• Test: add UT for Input_Conv::Convert by @hongriTianqi in deepmodeling#2118
• Test: add UT for print_info by @hongriTianqi in deepmodeling#2121
• Test:UnitTest for write_input.cpp by @SeptemberMy in deepmodeling#2126
• Test: add unit test for class Numerical_Nonlocal by @jinzx10 in deepmodeling#2134
• Test:UT of InputParaTest Bcast by @yuhuan12 in deepmodeling#2138
• Test: Add psi_UT for module_psi by @haozhihan in deepmodeling#2140
• Test : UT for relax_new by @wenfei-li in deepmodeling#2093
• Test: fix running of parallel ut by @hongriTianqi in deepmodeling#2145

Bug Fix

• Fix: append output bug for H/S(R) by @YuLiu98 in deepmodeling#2052
• Fix: severe bug in LCAO basis! by @Qianruipku in deepmodeling#2048
• Fix: no coverage found in module_io in CI by @hongriTianqi in deepmodeling#2064
• Fix: logics in init_rho and read_rho by @hongriTianqi in deepmodeling#2080
• Fix: noncollinear spin without soc in LCAO base by @dyzheng in deepmodeling#2046
• Fix: Repair the function of out_pot=1. by @sunliang98 in deepmodeling#2092
• Fix: output total time in seconds by @caic99 in deepmodeling#2120
• Fix: error for printing TITLE and error for underlying error in ewald force&stress part by @dyzheng in deepmodeling#2132
• Fix: output Hamiltonian and Overlap matrix for each k points (out_mat_hs) by @dyzheng in deepmodeling#2135
• Fix: memory leak in sltk_grid.cpp by @dyzheng in deepmodeling#2141
• Fix: update version number for v3.2.x by @dyzheng in deepmodeling#2143
• Fix: fix bug in relax_old by @YuLiu98 in deepmodeling#2150

Documentation

• Doc: change Chinese punctuation by @Qianruipku in deepmodeling#2051
• Doc : format Hefei-NAMD.md by @lyb9812 in deepmodeling#2106
• Doc: update docs, solve #2095 by @dyzheng in deepmodeling#2130
• Docs: update docs for mixing_beta by @YuLiu98 in deepmodeling#2142

New Contributors

• @hzhang2001 made their first contribution in deepmodeling#2094
• @kirk0830 made their first contribution in deepmodeling#2133

Full Changelog: v3.1.4...v3.2.0