v3.6.0

What's Changed

Feature

• Feature: release numerically stable QO with hands-on manual in tools/qo/ by @kirk0830 in deepmodeling#3669
• Feature: make mixing restarts if mixing_restart is smaller than drho by @WHUweiqingzhou in deepmodeling#3681
• Feature: Pythonization of ModuleNAO by @jieli-matrix in deepmodeling#3642
• Feature: Add readin-json support by @grysgreat in deepmodeling#3648
• Feature: Pythonization of NumericalRadial by @jieli-matrix in deepmodeling#3712
• Feature: output dkin for metaGGA calculations by @WHUweiqingzhou in deepmodeling#3700
• Feature: Visualize numerical orbital in pyabacus by @jieli-matrix in deepmodeling#3726
• Feature: enable the construction of RadialSet from individual spherical Bessel function by @jinzx10 in deepmodeling#3721
• Feature: QO MPI parallelization on both k and cell vector R when calculating overlap matrix by @kirk0830 in deepmodeling#3707
• Feature & Refactor: restart from Hexx by @maki49 in deepmodeling#3451
• Feature: new method of DFT+U calculation, add parametor "onsite_radius" for projections modulation. by @dyzheng in deepmodeling#3682

Tests

• Test: upload file for unittest of toQO::read_ovlp by @kirk0830 in deepmodeling#3724
• Test: add tests for jY-jY two-center integrals by @jinzx10 in deepmodeling#3734
• Test: add pyabacus CI test by @jieli-matrix in deepmodeling#3750
• test: in integrate test, skip running test if test folder do not exist. by @pxlxingliang in deepmodeling#3793
• test: set ENABLE_RAPIDJSON=ON in dockerfile to output abacus.json by @pxlxingliang in deepmodeling#3788

Refactor

• Refactor: move Module_IO::output_radial into RadialSet class to make module_io and module_nao decoupled by @kirk0830 in deepmodeling#3680
• Reflactor: new json array support and add json tree of abacus-output by @grysgreat in deepmodeling#3687
• Refactor: Removed GlobalVs related to function ModuleIO::write_dm by @AsTonyshment in deepmodeling#3797
• Refactor: Removed GlobalVs related to module_io/istate_envelope.cpp by @AsTonyshment in deepmodeling#3801
• Refactor: remove some global variables in read_dm and read_wfc_nao by @dzzz2001 in deepmodeling#3794

Bug Fixes

• Fix: standalone FindBLAS.cmake, mislink to global-visible lib by @yizeyi18 in deepmodeling#3623
• Fix outdated comment by @jinzx10 in deepmodeling#3694
• Fix: Support pseudopotential with dense grid by @sunliang98 in deepmodeling#3678
• Fix: fix bugs in TB2J docs by @WHUweiqingzhou in deepmodeling#3709
• Fix: delete useless version info in CMakeList.txt by @WHUweiqingzhou in deepmodeling#3731
• Fix: no cal_nlm_tot in cal_force_stress and onsite_radius > rcut_NAOs by @dyzheng in deepmodeling#3732
• Bug: fix undefined symbol in pyabacus by @jieli-matrix in deepmodeling#3740
• Bug: Fix intel undefined error in pyabacus by @jieli-matrix in deepmodeling#3742
• Fix: error with skipping no_U elements by @dyzheng in deepmodeling#3748
• Fix: automatically turn off symmetry when not all atoms are moveable by @maki49 in deepmodeling#3738
• Bug: Fix Intel compile warnings by @jieli-matrix in deepmodeling#3756
• Fix: fix a json in init-element. by @grysgreat in deepmodeling#3818
• fix: the natom in abacus.json by @pxlxingliang in deepmodeling#3822
• Fix: Support LPS in psp6 format by @sunliang98 in deepmodeling#3741
• Fix FindLibxc.cmake to use /usr/include as include directory by @yizeyi18 in deepmodeling#3771
• Fix: update the default two-center integration algorithm for Makefile build by @jinzx10 in deepmodeling#3773
• Fix: warn not to set nupdown in deltaspin calcualtion by @hongriTianqi in deepmodeling#3765
• Fix: ELPA test compile by @yizeyi18 in deepmodeling#3774
• fix the output value of ediff in abaucs.json by @pxlxingliang in deepmodeling#3787
• Fix: fix cases by @WHUweiqingzhou in deepmodeling#3804
• Fix: warning message of nspin=4 by @dyzheng in deepmodeling#3791
• Fix: timer error of Veff::contributeHR in gamma_only calculation by @dyzheng in deepmodeling#3799
• Fix: fix scf_nmax restart by @WHUweiqingzhou in deepmodeling#3808
• Refactor&Fix: remove normalization of numerical atomic orbitals in psi_initializer by @kirk0830 in deepmodeling#3716

Build

• add codecov token by @njzjz in deepmodeling#3683
• install: write the commit to commit.h instead of setting the macro COMMIT by @pxlxingliang in deepmodeling#3692
• Toolchain modification by @QuantumMisaka in deepmodeling#3733
• Build: fix clang-format file format by @caic99 in deepmodeling#3736
• add lapack/blas wrapper as suggested in #3706 by @yizeyi18 in deepmodeling#3757

Documentation

• Docs: Add docs for pyabacus by @jieli-matrix in deepmodeling#3697
• add TB2J interface docs (#3702) by @Shen-Zhen-Xiong in deepmodeling#3703
• docs: add the link for conda FAQ by @njzjz in deepmodeling#3728
• Docs: add a faq by @WHUweiqingzhou in deepmodeling#3723
• Doc: update doc about EXX restart and symmetry by @maki49 in deepmodeling#3764
• Doc: add a warning in pull request template by @hongriTianqi in deepmodeling#3768
• Docs: Add json docs. by @grysgreat in deepmodeling#3754
• docs: fix the comment in abacus.json by @pxlxingliang in deepmodeling#3784

New Contributors

• @dzzz2001 made their first contribution in deepmodeling#3794

Full Changelog: v3.5.4...v3.6.0