v3.1.1

What's Changed

Features

• Add single precision support for multi-device ops by @denghuilu in deepmodeling#1729
• Add multi-device support for HPsi(Meta) by @denghuilu in deepmodeling#1733
• enables NSCF calculation for DeePKS by @ouqi0711 in deepmodeling#1746
• enables multi-k bands training for DeePKS by @ouqi0711 in deepmodeling#1731
• Add ROCm implementation for ABACUS! by @denghuilu in deepmodeling#1726
• Add pure single precision support for ABACUS(PW Basis) by @denghuilu in deepmodeling#1763
• Add single precision support for ROCm operators by @denghuilu in deepmodeling#1767
• OpenMP for Gint_k::folding_vl_k by @Alcanderian in deepmodeling#1764
• mixing of locale in DFT+U by @wenfei-li in deepmodeling#1743
• enable relax and cell-relax for lj/dp pot by @YuLiu98 in deepmodeling#1762
• OpenMP for OperatorLCAO::folding_fixed by @Alcanderian in deepmodeling#1772
• add input parameter td_print_eij and td_edm for tddft by @lyb9812 in deepmodeling#1789
• OpenMP for Local_Orbital_Charge::cal_dk_k by @Alcanderian in deepmodeling#1773

Build and Compilation

• add an option to enable native compilation optimization by @njzjz in deepmodeling#1724
• use Release for default build type by @caic99 in deepmodeling#1722
• trim cmake flags by @caic99 in deepmodeling#1784

Refactor and Code-cleanup

• Remove unnecessary transpose operations in CG-subspace by @haozhihan in deepmodeling#1723
• Remove unnecessary transpose operations in Davidson by @haozhihan in deepmodeling#1727
• Remove all CUDA APIs from modules by @denghuilu in deepmodeling#1715
• Add device template for member functions by @denghuilu in deepmodeling#1707
• New RPA interface with LibRI by @Srlive1201 in deepmodeling#1717
• Refactor the code structure of multi-device operators by @denghuilu in deepmodeling#1749
• modify the default of scf_nmax to 100 by @pxlxingliang in deepmodeling#1765
• electric field in tddft by @lyb9812 in deepmodeling#1774
• port some libm source file to abacus: sincos, exp, cexp. and… by @Alcanderian in deepmodeling#1780
• change folder name src_io to module_io by @hongriTianqi in deepmodeling#1793
• new memory record interface by @dyzheng in deepmodeling#1794

CI and Test coverage

• Add device template for static members of class DiagoIterAssist by @denghuilu in deepmodeling#1713
• add ut for default_2 and check of input.cpp by @hongriTianqi in deepmodeling#1725
• add UT for winput.cpp by @hongriTianqi in deepmodeling#1730
• Add a unit test for klist.cpp ("set_kup_and_kdw_after_vc") by @ruiyiQM in deepmodeling#1736
• add UT for output.cpp by @hongriTianqi in deepmodeling#1739
• remedy updaterhok_pw_test & add ut for write_wfc(bit) by @hongriTianqi in deepmodeling#1747
• add UT for rwstream.cpp by @hongriTianqi in deepmodeling#1741
• add 2 warnings in input.cpp by @hongriTianqi in deepmodeling#1752
• update test 702_DP_Al for dp pot by @YuLiu98 in deepmodeling#1759
• add unit tests for module_md by @YuLiu98 in deepmodeling#1771
• UnitTest for realArrayAlloc by @SeptemberMy in deepmodeling#1788
• UT of complexArrayxAlloc by @hongriTianqi in deepmodeling#1786
• Delete ntype by @dyzheng in deepmodeling#1770
• add e2e tests for get_S out_proj_band out_pot and out_dm1 by @hongriTianqi in deepmodeling#1732
• add e2e example of W90 in pw by @hongriTianqi in deepmodeling#1734
• add an example of spin4 & out_mat_hs by @hongriTianqi in deepmodeling#1748
• fix 207_NO_KP_OHS_SPIN4 by @hongriTianqi in deepmodeling#1757
• UnitTest for ZEROS by @SeptemberMy in deepmodeling#1798

Bug fix

• Fix memory leak within pseudopot_cell_vnl::getvnl function by @denghuilu in deepmodeling#1714
• Fix RI related compilations errors when using clang compiler by @xinyangd in deepmodeling#1721
• fix memory leak in Local_Orbital_Charge by @caic99 in deepmodeling#1720
• add atomic magnetism output in mulliken.txt by @dyzheng in deepmodeling#1738
• correct the INPUT in examples/dft_plus_u/NiO by @pxlxingliang in deepmodeling#1745
• fix para nelec in gatefield by @YuLiu98 in deepmodeling#1751
• fix bugs of multi-kpoints for tddft and add autotest by @lyb9812 in deepmodeling#1754
• mulliken charge for spin-down with gamma_only mode by @dyzheng in deepmodeling#1755
• bug of extreme large number of k-points during skipping non-occupied bands by @dyzheng in deepmodeling#1769
• two too-long timer function print info by @Liu-RX in deepmodeling#1768
• use static_cast for init list by @caic99 in deepmodeling#1783
• initial magnetization with both element and atoms by @dyzheng in deepmodeling#1778
• update version-number output to v3.1 by @dyzheng in deepmodeling#1792

Documentation

• fix a typo in quick_start/input.md by @hongriTianqi in deepmodeling#1719
• add guidelines on runtime errors and debugging. by @caic99 in deepmodeling#1737
• add a symlink to citation conforming with GitHub by @caic99 in deepmodeling#1750
• add instrutions for launching abacus from a custom dir. by @caic99 in deepmodeling#1756

New Contributors

• @njzjz made their first contribution in deepmodeling#1724
• @SeptemberMy made their first contribution in deepmodeling#1788

Full Changelog: v3.1.0...v3.1.1