v3.2.1

What's Changed

Features and Performance

• Feature: calculate asynchronous overlap matrix for Hefei-NAMD by @lyb9812 in deepmodeling#2131
• Feature: enable iso NPT for md_prec_level=1 by @YuLiu98 in deepmodeling#2197
• Feature: OpenMP for some module in PW by @Alcanderian in deepmodeling#2070
• Perf: optimize rhog_symmetry by @maki49 in deepmodeling#2171
• Perf: Optimize RI by @PeizeLin in deepmodeling#2072

Build and Compilation

• Build!: using icpx in replace of icpc by @caic99 in deepmodeling#2186
• Build: enable icpx in Makefile build test & enable libxc in dynamic test by @Liu-RX in deepmodeling#2205
• Build: prompt on absence of libxc by @caic99 in deepmodeling#2159

Documentations

• Doc: fix input docs type error by @Shen-Zhen-Xiong in deepmodeling#2180
• Docs: add instructions on updating conda release by @caic99 in deepmodeling#2185
• Docs: Update advanced.md by @ouqi0711 in deepmodeling#2229
• Docs: update dos example by @hongriTianqi in deepmodeling#2227
• Docs: update faq by @caic99 in deepmodeling#2181

Bug Fix

• Fix a bug in symmetry::pricell  by @maki49 in deepmodeling#2231
• Fix: compiler warning "Wundefined-var-template" by @caic99 in deepmodeling#2202
• fix: delete ilaenv_ function  by @Qianruipku in deepmodeling#2158
• Fix: remove std::defaultfloat by @caic99 in deepmodeling#2214
• Fix: the read-in method of bool type para by @YuLiu98 in deepmodeling#2187
• Fix: use MAKE_DIR to make sure return value is handled by @caic99 in deepmodeling#2191
• Fix: vl_in_h=0 is broken by @hongriTianqi in deepmodeling#2220
• GenELPA upgrades to compatible with the latest version of ELPA by @pplab in deepmodeling#2177

Refactor

• Refactor: clean up deprecated functions in Numerical_Orbital_Lm by @jinzx10 in deepmodeling#2160
• Refactor: delete useless HONG and functions, update setup_cell() by @YuLiu98 in deepmodeling#2201
• Refactor: itiaiw2iat interface in UnitCell by @dyzheng in deepmodeling#2241
• Refactor: update init_after_vc() and before_scf() by @YuLiu98 in deepmodeling#2167
• Refactor: update md_type, md_thermostat, md_pmode by @YuLiu98 in deepmodeling#2206
• Refactor: Update the warning about PP in unitcell.cpp . by @sunliang98 in deepmodeling#2198

Testing

• Test : add integrate test for relax_new by @wenfei-li in deepmodeling#2153
• Test: add a two-type-atoms msst test by @YuLiu98 in deepmodeling#2192
• Test: add serial ut for the pw_basis class by @hongriTianqi in deepmodeling#2225
• Test: add UT for class ORB_table_phi & auto-deallocation in destructor by @jinzx10 in deepmodeling#2152
• Test: add UT for Input::Init by @hongriTianqi in deepmodeling#2162
• Test: add UT for write_dm by @hongriTianqi in deepmodeling#2154
• Test:UnitTest for  BLOCK_TASK_DIST_1D by @SeptemberMy in deepmodeling#2196
• Test:UnitTest for TASK_DIST_1D by @SeptemberMy in deepmodeling#2176
• the UT of InputCove and Bolck by @yaohaoze in deepmodeling#2157

New Contributors

• @Shen-Zhen-Xiong made their first contribution in deepmodeling#2180
• @pplab made their first contribution in deepmodeling#2177

Full Changelog: v3.2.0...v3.2.1

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

v3.1.4

What's Changed

• Test:UT of zeros by @yuhuan12 in deepmodeling#1929
• Test: UnitTest for ComplexMatrix by @SeptemberMy in deepmodeling#1942
• Test: add UT for math_chebyshev by @Qianruipku in deepmodeling#1946
• Test: add UT for class K_Vectors by @hongriTianqi in deepmodeling#1943
• Fix: a bug in klist.cpp by @hongriTianqi in deepmodeling#1947
• Perf: optimized memory cost in psi initialization for Pseudopotential files without atomic wfc by @dyzheng in deepmodeling#1950
• Test: add UT for HSolver base class by @dyzheng in deepmodeling#1952
• Fix: Add some debug messages for device setting. by @denghuilu in deepmodeling#1957
• Refactor: Add __ENABLE_FLOAT_FFTW macro to control the usage of single precision FFTW library. by @denghuilu in deepmodeling#1958
• Test: add UT for module_xc by @wenfei-li in deepmodeling#1964
• Refactor: Remove global variable from module_pw by @denghuilu in deepmodeling#1963
• fix: delete all __MIX_PRECISION & fix bug in chebyshev by @Qianruipku in deepmodeling#1973
• fix(vdw): radius_ devided by BOHR2A when unit is Angstrom by @pxlxingliang in deepmodeling#1967
• Build: add executable to cuda docker image by @caic99 in deepmodeling#1962
• Test: Complete the unit tests of opt_CG and opt_TN. by @sunliang98 in deepmodeling#1971
• Fix : cmake file for test_xc by @wenfei-li in deepmodeling#1974
• CI: add dependabot by @njzjz in deepmodeling#1953
• Refactor: move variable_cell.* to module_relax by @YuLiu98 in deepmodeling#1972
• Test:UT of mkdiratom by @yuhuan12 in deepmodeling#1961
• Refactor: refactor mulliken charge with density matrix and add SOC support by @1041176461 in deepmodeling#1976
• Refactor: delete redundant codes by @Qianruipku in deepmodeling#1975
• Test:UnitTest for Vector2Ptr_v3double by @SeptemberMy in deepmodeling#1985
• CI: add Makefile + intel building test by @Liu-RX in deepmodeling#1965
• test(vdw): add UT of module_vdw by @pxlxingliang in deepmodeling#1977
• Test: add UT for hsolver_pw.cpp by @dyzheng in deepmodeling#1986
• fix: reduce memory when doing postprocess of sdft by @Qianruipku in deepmodeling#1991
• Test : add UT for v_xc by @wenfei-li in deepmodeling#1980
• Test: add UT for Unitcell by @hongriTianqi in deepmodeling#1997
• Refactor: control components written in MD_dump by @YuLiu98 in deepmodeling#1982
• Test:UT of openlog by @yuhuan12 in deepmodeling#1989
• Test:UnitTest for SphericalBesselsjp by @SeptemberMy in deepmodeling#2000
• Feature: OpenMP for PW_Basis_K by @Alcanderian in deepmodeling#1998
• UT of MemAvalibale,TEST_LEVEL and Tamplate of V*M by @yaohaoze in deepmodeling#2004
• Fix: fix bug caused by out_hs2_interval by @YuLiu98 in deepmodeling#2005
• Test: add unitcell_test_r for UnitCell reading pp by @hongriTianqi in deepmodeling#2009
• Test: add unit test for class Numerical_Nonlocal_Lm by @jinzx10 in deepmodeling#2010
• Unit Test:void matrix::fill_out(const double x) by @KCJ2000 in deepmodeling#2014
• Symmetry: debug and new features by @maki49 in deepmodeling#1904
• Fix: memory leak in destructor of Operator by @dyzheng in deepmodeling#2013
• remove an unnecessary cout by @maki49 in deepmodeling#2017
• Test: simplify unitcell ut files by @hongriTianqi in deepmodeling#2015
• Test: add UT for hsolver_pw_sdft by @dyzheng in deepmodeling#2011
• Test: remove coverage on some advanced codes in module_io for future … by @hongriTianqi in deepmodeling#2021
• Test:update the global_file_test.cpp by @yuhuan12 in deepmodeling#2024
• Test: add unit test for class Numerical_Orbital_Lm & test name fix by @jinzx10 in deepmodeling#2025
• Refactor: rename some MD input parameters by @YuLiu98 in deepmodeling#2012
• fix: modify atom-sort algorithm and corresponding unit test by @maki49 in deepmodeling#2030
• Test:UnitTest for tool_title by @SeptemberMy in deepmodeling#2020
• Fix : fix leak of memories by @Qianruipku in deepmodeling#2027
• Test: add unit test for class LCAO_Orbitals by @jinzx10 in deepmodeling#2037
• Fix: a bug in output title by @hongriTianqi in deepmodeling#2041
• Fix: bug caused by all atoms fixed in md by @YuLiu98 in deepmodeling#2028
• fix：bug segment fault caused by pzhegvx() by @Qianruipku in deepmodeling#2038
• fix a bug in rhog_symmetry by @maki49 in deepmodeling#2039
• Test: add more ut for UnitCell class by @hongriTianqi in deepmodeling#2035
• Fix: a default value in tool_title.h by @hongriTianqi in deepmodeling#2043
• Feature: optimized default settings of mixing_beta and mixing_gg0 by @dyzheng in deepmodeling#2036

New Contributors

• @jinzx10 made their first contribution in deepmodeling#2010
• @KCJ2000 made their first contribution in deepmodeling#2014

Full Changelog: v3.1.3...v3.1.4

v3.1.3

Features and Performance

• Perf: cache address in pw_transform by @caic99 in deepmodeling#1885
• Feature : output electronic dipole moment for tddft by @lyb9812 in deepmodeling#1887
• Feature : print derivative of Hamiltonian matrix by @wenfei-li in deepmodeling#1880
• Perf: init sender-buffer once in Gint for gamma_only by @dyzheng in deepmodeling#1895
• Feature: enable TDDFT to support multiple electric field simulations by @1041176461 in deepmodeling#1889
• Feature: add bessel parameters in Input, for fixing generator of orbital file by @dyzheng in deepmodeling#1891
• Perf(LCAO): Various optimizations of detail code by @Alcanderian in deepmodeling#1901

Build and Compilation

• Build: add support to libxc 6 by @caic99 in deepmodeling#1932

Refactor and Code-cleanup

• Refactor: split write_dos_lcao and write_dos_pw into separate functions by @hongriTianqi in deepmodeling#1890
• Refactor: rearranged files in src_parallel and deleted src_parallel directory by @dyzheng in deepmodeling#1922
• Refactor: read pseudopotentials in esolver_fp by @YuLiu98 in deepmodeling#1926

CI and Test coverage

• Test: add UT for functions in class abfs-vector3_order by @hongriTianqi in deepmodeling#1878
• Test: add UT for constructor functions in module_base by @hongriTianqi in deepmodeling#1882
• Test: update UT of blas_connector by @hongriTianqi in deepmodeling#1881
• Test: add a UT in klist_test.cpp by @hongriTianqi in deepmodeling#1897
• Test: update UT of read_pp by @hongriTianqi in deepmodeling#1900
• Test: add UT for pseudo_nc by @hongriTianqi in deepmodeling#1911
• Test:UnitTest for ComplexArray and related functions by @SeptemberMy in deepmodeling#1910
• Test: UnitTest for overloading of operator "()" by @SeptemberMy in deepmodeling#1917
• Test: add UT for class atom_pseudo by @hongriTianqi in deepmodeling#1919
• Test: add UT for class Atom by @hongriTianqi in deepmodeling#1923
• Test: libm code coverage by @Alcanderian in deepmodeling#1933

Bug fix

• Fix: fix UT error related to issue 1828 by @denghuilu in deepmodeling#1883
• Fix: update Makefile and CMakeLists.txt for dp by @YuLiu98 in deepmodeling#1888
• Fix: no istate.info output by @hongriTianqi in deepmodeling#1896
• Fix: Libxc with soc by @dyzheng in deepmodeling#1879
• Fix: fix C interface for DeePMD-kit by @YuLiu98 in deepmodeling#1894
• Fix: Minor bug fixed and efficiency improved in LibRI and LibComm by @ouqi0711 in deepmodeling#1907
• fix: bug when stru_file=../STRU by @Qianruipku in deepmodeling#1930
• Fix: no function found in parallel tests by @hongriTianqi in deepmodeling#1931
• Fix: a bug in atom_spec_test by @hongriTianqi in deepmodeling#1934
• Fix: warning in #1939 and add documentations by @PeizeLin in deepmodeling#1939

Full Changelog: v3.1.2...v3.1.3

v3.1.2

Features and Performance

• Feature : out_mat_t, which prints the kinetic energy matrix by @wenfei-li in #1874
• Feature: Added DeePKS+SOC example by @ouqi0711 in #1866
• Perf: optimize default setting of bx/by/bz by @dyzheng in #1861
• Feature: OpenMP for rho init and Charge_Mixing by @Alcanderian in #1847
• Perf: Better OpenMP Parallelization for cal_force_cc and cal_force_scc by @Alcanderian in #1840
• Perf: reuse ylm vector to avoid allocation by @caic99 in #1837
• Feature: output R matrix at each MD step by @1041176461 in #1825
• Feature: Enable SOC calculation with DeePKS model loaded by @ouqi0711 in #1814
• Feature: add function to parse expression by @1041176461 in #1801

Build and Compilation

• Build: enable libxc by default in docker images. by @caic99 in #1865
• Build: update docker build action by @caic99 in #1848
• Build: bump docker actions by @caic99 in #1842
• Build: add elpa with OpenMP threading in intel image by @caic99 in #1838
• Build: fix err in compiling with coverage on by @hongriTianqi in #1836
• Build: support DeePMD-kit C library by @njzjz in #1742

Refactor and Code-cleanup

• Refactor: locate more functions into namespace ModuleIO by @hongriTianqi in #1856
• Refactor: modify the eys-catched warning when atoms are too close by @pxlxingliang in #1846
• Refactor: delete src_external and src_pdiag, move module deepks and dftu into hamilt_lcao by @dyzheng in #1843
• Refactor: move module symmetry and neighbor into cell by @dyzheng in #1841
• Refactor: rearrange code files paths for module hamiltonian, decompose to "general", "pw", "lcao" 3 parts. by @dyzheng in #1826
• Fix: add repo and docs site to output by @caic99 in #1816
• refactor: add an eye-catched warning when setted-threads larger than hardware availability by @pxlxingliang in #1813
• Rebuild using_ScaLAPACK_complex function in LCAO_evolve.cpp by @haozhihan in #1803
• Refactor: move place of definition of read_dm and write_dm by @hongriTianqi in #1800
• Refactor: move input and input_conv into module_io by @hongriTianqi in #1799

CI and Test coverage

• Test: cover all functions in global_function.h by @hongriTianqi in #1876
• Test: make lcov cover complexArrayxAlloc by @hongriTianqi in #1867
• Test: update cmake and support files in module_cell by @hongriTianqi in #1849
• Test: Add unit test to increase the code coverage rate of module_pw by @Qianruipku in #1845
• Test: update UT of read_pp_upf by @hongriTianqi in #1834
• Test: UT of matrixAlloc by @yuhuan12 in #1823
• Test: UT of line search in relax_new by @hongriTianqi in #1822
• Test: UT of read_pp_upf by @hongriTianqi in #1817
• Test:UT of IntArrayAlloc by @yaohaoze in #1812
• Test: update UT of global_function by @hongriTianqi in #1807
• Test: Replace test function in Ylm class as gtest by @ruiyiQM in #1805

Bug fix

• Fix: fix a typo in ComplexArray by @hongriTianqi in #1872
• Fix: fix cal_force_scc by @Alcanderian in #1870
• Fix : dftu force and stress by @wenfei-li in #1868
• Fix: minor bug fixed for deepks bandgap test by @ouqi0711 in #1869
• Fix : autotest for multi-kpoint tddft by @lyb9812 in #1862
• Fix : force matrix not allocated but used by @wenfei-li in #1854
• Fix: stress&force error with PW code and large smearing_sigma by @dyzheng in #1835
• Fix: fix bug in EXX nscf calculation by @1041176461 in #1832
• Fix: numerical issue fixed for bandgap printing in NSCF case by @ouqi0711 in #1831
• Fix: keep using when not def _OPENMP by @pxlxingliang in #1824
• Fix: fix HUGE_VAL for Azure conda_build by @Alcanderian in #1821

Documentation

• Docs: add the Chinese name to logo by @caic99 in #1839

New Contributors

• @yaohaoze made their first contribution in deepmodeling#1812
• @yuhuan12 made their first contribution in deepmodeling#1823

Full Changelog: v3.1.1...v3.1.2

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

v3.1.0

What's Changed

Features

• Feature: Add multi-device support for function pseudopot_cell_vnl::gettvnl by @denghuilu in deepmodeling#1681
• Feature: OpenMP parallelization of Force_LCAO_k::ftable_k by @Alcanderian in deepmodeling#1674
• Feature: enables printing out the bandgap at each SCF step by @ouqi0711 in deepmodeling#1697

Bug Fixes

• Bug: fix a bug in count_ntype by @hongriTianqi in deepmodeling#1692
• Fix: output correct number of spin-down electrons by @dyzheng in deepmodeling#1708

Refactor

• refactor: read_bool in input by @hongriTianqi in deepmodeling#1695
• refactor: more int parameters should be boolean by @hongriTianqi in deepmodeling#1696
• Refactor : sort out DFT+U code by @wenfei-li in deepmodeling#1678
• Replace the APIs for more efficient solving eigenpairs in davidson and CG-subspace by @haozhihan in deepmodeling#1703
• Refactor: Add code comments for all multi-device ops by @denghuilu in deepmodeling#1706

Documentation

• Docs: Update faq.md by @ouqi0711 in deepmodeling#1693
• Docs : update description of relax_method by @wenfei-li in deepmodeling#1712
• Doc: add new development team in docs by @dyzheng in deepmodeling#1705
• Docs: update outdated parameter suggestion in FAQ. by @dyzheng in deepmodeling#1709

Compilation & Testing

• Test: update ut of input.cpp by @hongriTianqi in deepmodeling#1700
• Build: add support to libxc 6. by @caic99 in deepmodeling#1711

Full Changelog: v3.0.5...v3.1.0

v3.0.5

What's Changed

Features

• Optimized default setting of nbands by @dyzheng in deepmodeling#1582
• Optimize OpenMP support to Force_Stress part in LCAO codes by @Alcanderian in deepmodeling#1559, deepmodeling#1580, deepmodeling#1589, deepmodeling#1594, deepmodeling#1596, deepmodeling#1628, deepmodeling#1635, deepmodeling#1666
• Support GPU Davidson method by @haozhihan in deepmodeling#1566
• Add CUDA/multi-device support for function cal_force_nl by @denghuilu in deepmodeling#1595, deepmodeling#1641, deepmodeling#1653, deepmodeling#1661
• Switch to old convergence criterion for new relaxation scheme by @wenfei-li in deepmodeling#1626
• Add parameter to control HSR printing interval during md by @wenfei-li in deepmodeling#1630
• Support read number of element types from the STRU file.  by @sunliang98 in deepmodeling#1640
• Support K point parallel of Davidson method by @haozhihan in deepmodeling#1645
• EXX numerical type is distinguished by new input parameter "exx_real_number" by @PeizeLin in deepmodeling#1665
• Add i/o & mixing of tau for mGGA by @wenfei-li in deepmodeling#1682
   

Build and Compilation

• Modify codes for compiling with Intel icx by @caic99 in deepmodeling#1575
• Fix Makefile by @Qianruipku in deepmodeling#1634
• Fix: add missed headers for compiling with gcc-12 by @caic99 in deepmodeling#1636
• Build(conda): add DeePKS and Libxc support. by @caic99 in deepmodeling#1637
   

Refactor and Code-cleanup

• Move KEDF of OFDFT to module_hamilt/of_pw by @sunliang98 in deepmodeling#1579
• Remove redundant codes in src_io by @hongriTianqi in deepmodeling#1581, deepmodeling#1624, deepmodeling#1663, deepmodeling#1664, deepmodeling#1679, and by @denghuilu in deepmodeling#1621
• Remove unnecessary device memory operations by @denghuilu in deepmodeling#1620
• Removed unused input parameter tot_magnetization by @wenfei-li in deepmodeling#1651
   

CI and Test coverage

• CI: add vtune into Intel docker image by @caic99 in deepmodeling#1571
• Add e2e tests for vdwd3 and minor clean up by @xinyangd in deepmodeling#1639
• Unit testing for K_Vectors::renew() by @ruiyiQM in deepmodeling#1646
• Add timeout to coverage test command. by @caic99 in deepmodeling#1652
• CI: update vdw3 example by @hongriTianqi in deepmodeling#1654
• CI: update 250_vdw3abc by @hongriTianqi in deepmodeling#1657
• CI: update jd of 250_NO_KP_CR_VDW3ABC by @hongriTianqi in deepmodeling#1660
• Add a unit test for read_kpoints ("Line_Cartesian") by @ruiyiQM in deepmodeling#1675
• Add UT of input by @hongriTianqi in deepmodeling#1683
   

Bug fix

• Fix memory leak in energy_dos by @caic99 in deepmodeling#1576
• Fix the stress calculation in tau_xc for SCAN0 by @ouqi0711 in deepmodeling#1585
• Fix exx + relaxation calculation by @xinyangd in deepmodeling#1593
• Fix: avoid memory leak in Local_Orbital_Charge by @caic99 in deepmodeling#1629
• Fix: stresses are output too close when they are too large by @Qianruipku in deepmodeling#1642
• Fix: symmetry = -1 will lead to unnecessary symmetry operations by @dyzheng in deepmodeling#1648
• Fix : occupation matrix control for DFT+U by @wenfei-li in deepmodeling#1656
• Fix & Perf: wrong sdft and sKG results by @Qianruipku in deepmodeling#1680
• Rearrange output flags for scf and nscf calculation by @hongriTianqi in deepmodeling#1686
   

Documentation

• Add ase doc by @hongriTianqi in deepmodeling#1433
• Update FAQ by @hongriTianqi in deepmodeling#1583
• Update easy_install.md by @xinyangd in deepmodeling#1586
• Update RI related documentation by @xinyangd in deepmodeling#1587
• Update contribution guidelines. by @caic99 in deepmodeling#1590
• Update the default behavior of cal_force and cal_stress by @hongriTianqi in deepmodeling#1622

New Contributors

• @ruiyiQM made their first contribution in deepmodeling#1646

Full Changelog: v3.0.4...v3.0.5

v3.0.4

What's Changed

Features

• Add GPU Baseline for ABACUS ! by @denghuilu in #1535
• Add out_dm1 which prints dm_r in sparse format by @wenfei-li in #1541 and #1577
• Total magnetization can be constrained by nupdown by @dyzheng in #1549

Compilation

• Make ELPA optional by @xinyangd in #1533
• Add elpa_openmp by @Alcanderian in #1556

Refactor

• Removed globalc::chr & input_update by @wenfei-li in #1527
• Add H_TDDFT_pw class for time dependent electronic field by @dyzheng in #1562

Code cleanup & Test coverage

• Remove unused codes in src_pdiag by @hongriTianqi in #1545
• Add DeePKS tests to coverage test by @caic99 in #1537
• Remove obsolete code & add tests by @wenfei-li in #1538, #1539, #1544, #1550， #1561, #1563, #1567
• Remove the useless codes in symmetry by @pxlxingliang in #1548
• Deleted used code for spectrum and old HSolver by @dyzheng in #1564

Bug fix

• Fix bug about rpa interface -out_band-occ-num by @Srlive1201 in #1542
• Add libxc interface for stress calculation in nspin=1 case by @ouqi0711 in #1553
• Fix two misimplementation in nscf calculation by @hongriTianqi in #1551
• Use fabs instead of abs on doubles in module_base/opt_DCsrch.cpp by @maki49 in #1568
• Fixed OperatorDFTU for multi-k and NSPIN=2 by @dyzheng in #1570
• Initialize has_so to false when reading blps pseudopotential by @xinyangd in #1572

Documentation

• Revise install configuring manual by @caic99 in #1531
• Update the link in deepks.md by @ouqi0711 in #1558
• Fix typos in input parameters by @caic99 in #1557

New Contributors

• @Alcanderian made their first contribution in deepmodeling#1556

Full Changelog: v3.0.3...v3.0.4

v3.0.3

What's Changed

Feature

• Feat: NPT ensemble by @YuLiu98 in deepmodeling#1491
• Feature : 1. only check relaxation parameters for calculation=relax/cell-relax; 2. differentiates different calculations for timer and title in cal_gint by @wenfei-li in deepmodeling#1485
• Feature : a new implementation of (variable cell) relaxation by @wenfei-li in deepmodeling#1464
• Feature: add constrained DFT on PW and LCAO code. by @dyzheng in deepmodeling#1530
• Feature: Add ofstream ofs_device to record the device information by @denghuilu in deepmodeling#1497
• Feature: enable rpa calculation with spin by @Srlive1201 in deepmodeling#1522
• Feature: output average iterative diagonalization steps for each electronic step by @dyzheng in deepmodeling#1520
• Feature: Support GPU diagHsubspace in CG method by @haozhihan in deepmodeling#1512
• Feature: Support GPU workflow for CG method by @denghuilu in deepmodeling#1502
• Add a new para esolver_type to specify energy solver by @YuLiu98 in deepmodeling#1475
• Add tests and docs for MD by @YuLiu98 in deepmodeling#1504
• GPU: Add gpu support for HPsi(npol!=1) by @denghuilu in deepmodeling#1490
• GPU: Add multi-device support for psiToRho by @denghuilu in deepmodeling#1501
• Merge md line of all esolver_types by @YuLiu98 in deepmodeling#1480
• Perf: optimize omp critical sections by @caic99 in deepmodeling#1492

Bug Fix

• Fix : the tau_th judgement in v_xc_meta by @wenfei-li in deepmodeling#1532
• Fix bug of energy level output in TDDFT by @lyb9812 in deepmodeling#1452
• fix: delete a redundant keyword in an example INPUT file by @hongriTianqi in deepmodeling#1523
• Fix: deliver obvious warning when cannot finding orb file by @hongriTianqi in deepmodeling#1495
• Fix: disable setting omp thread automatically by @caic99 in deepmodeling#1496
• fix: fix a bug in Nose-Hoover Chain by @YuLiu98 in deepmodeling#1470
• fix: modify velocity operator and case 101_PW_15_lowz by @Qianruipku in deepmodeling#1477
• Fix: read SPIN_CHG twice in lcao relax when init_chg == file by @YuLiu98 in deepmodeling#1514
• Fix: Remove redundant vdw calculations by @xinyangd in deepmodeling#1487
• fix: update output of kpoints by @hongriTianqi in deepmodeling#1479
• Fix: ut of 283_NO_restart by @hongriTianqi in deepmodeling#1467

Refactor

• Refactor : decouple charge and charge_mixing by @wenfei-li in deepmodeling#1488
• refactor : removed globalc::hm and globalc::ufft by @wenfei-li in deepmodeling#1483
• refactor: add ncpp in atom_spec.h by @hongriTianqi in deepmodeling#1447
• refactor: add read_orb_file function by @hongriTianqi in deepmodeling#1509
• Refactor: delete wg and ekb from class wavefunc, only elecstate::ElecState have these two members now by @dyzheng in deepmodeling#1478
• Refactor: new potentials submodule in ElecState replacing GlobalC::pot by @dyzheng in deepmodeling#1513
• Refactor: remove UnitCell_pseudo class by @hongriTianqi in deepmodeling#1493
• Refactor: removed globalc::chr from esolver and module_xc by @wenfei-li in deepmodeling#1507
• refactor: update kpoints format by @hongriTianqi in deepmodeling#1474

Test

• Build: pin OpenBLAS variant to OpenMP by @caic99 in deepmodeling#1505
• CI(cov): set a longer timeout by @caic99 in deepmodeling#1528
• CI: add coverage test by @caic99 in deepmodeling#1524
• ci: clean redundant files in 282_NO_RPA by @hongriTianqi in deepmodeling#1515
• CI: ensuring docker build to use the latest codes by @caic99 in deepmodeling#1498
• CI: remove redundant files after integrate test by @hongriTianqi in deepmodeling#1500
• CI: update docker at 18:00 daily UTC time by @hongriTianqi in deepmodeling#1489
• test: add paths-ignore for docs. by @baixiaokuang in deepmodeling#1518

Documentation

• docs(input): fix a typo in force_thr_ev by @FandosWang in deepmodeling#1510
• Docs: add conda install guides by @caic99 in deepmodeling#1511
• docs: add online coverage report by @caic99 in deepmodeling#1529
• docs: add test coverage report in documentation by @hongriTianqi in deepmodeling#1521
• docs: clarify the usage of deepmd by @ouqi0711 in deepmodeling#1516
• Docs: fix typo in building PW only varient by @caic99 in deepmodeling#1508
• docs: fix typo in documentation by @hongriTianqi in deepmodeling#1526
• Docs: unit of initial magnetization is bohr mag. by @dyzheng in deepmodeling#1525

New Contributors

• @FandosWang made their first contribution in deepmodeling#1510

Full Changelog: v3.0.2...v3.0.3