v2.3.0

Features

• feature: add key word "kspacing" and related doc and example by @pxlxingliang in deepmodeling#1011
• Perf(Force&Stress): slightly optimized efficiency for nonlocal pseudopotential term by @dyzheng in deepmodeling#1015
• Perf(Force&Stress): using zgemm in nonlocal part for high performance by @dyzheng in deepmodeling#1021
• Enabling the stress label for DeePKS by @ouqi0711 in deepmodeling#1028
• Perf : include time reversal symmetry for multi-k when symmetry is not analyzed by @wenfei-li in deepmodeling#1044
• time reversal symmetry : update kpoints after searching by @wenfei-li in deepmodeling#1046

Bug fix

• fix(performance): fix the output format of sumdat.sh by @pxlxingliang in deepmodeling#1019
• fix: number of processors can be large than FFT grids in the z direction by @Qianruipku in deepmodeling#1017
• fix all memory leaks in pw program by @Qianruipku in deepmodeling#1020
• fix: fix unstable UTs of MD by @YuLiu98 in deepmodeling#1026
• Fix: add header for array by @caic99 in deepmodeling#1034
• Fix：fix bug of compensating charge. by @Asuna981002 in deepmodeling#1038
• fix: fix warning_quit in md restart by @YuLiu98 in deepmodeling#1048
• Fix: small update for plot band tools by @dyzheng in deepmodeling#1059

Refactor

• docs: Add the contents of ‘Run ABACUS’ by @haozhihan in deepmodeling#1037
• Refactor: Optimize SDFT by @Qianruipku in deepmodeling#1039

Tests

• test: update MD tests due to init_vel=1 by @YuLiu98 in deepmodeling#1022
• test(pdiag): remove UT ( )hsolver_diago_parallel( ) by @pxlxingliang in deepmodeling#1031
• test: add ADS, LGV, MSST tests for MD by @YuLiu98 in deepmodeling#1032
• test: add PW and LCAO tests for implicit solvation model by @sunml99 in deepmodeling#1040

New Contributors

• @haozhihan made their first contribution in deepmodeling#1037
• @sunml99 made their first contribution in deepmodeling#1040

Full Changelog: v2.2.4...v2.3.0