v3.1.4

What's Changed

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

New Contributors

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

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

v3.1.3

Features and Performance

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

Build and Compilation

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

Refactor and Code-cleanup

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

CI and Test coverage

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

Bug fix

• Fix: fix UT error related to issue 1828 by @denghuilu in #1883
• Fix: update Makefile and CMakeLists.txt for dp by @YuLiu98 in #1888
• Fix: no istate.info output by @hongriTianqi in #1896
• Fix: Libxc with soc by @dyzheng in #1879
• Fix: fix C interface for DeePMD-kit by @YuLiu98 in #1894
• Fix: Minor bug fixed and efficiency improved in LibRI and LibComm by @ouqi0711 in #1907
• fix: bug when stru_file=../STRU by @Qianruipku in #1930
• Fix: no function found in parallel tests by @hongriTianqi in #1931
• Fix: a bug in atom_spec_test by @hongriTianqi in #1934
• Fix: warning in #1939 and add documentations by @PeizeLin in #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 #1812
• @yuhuan12 made their first contribution in #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 #1729
• Add multi-device support for HPsi(Meta) by @denghuilu in #1733
• enables NSCF calculation for DeePKS by @ouqi0711 in #1746
• enables multi-k bands training for DeePKS by @ouqi0711 in #1731
• Add ROCm implementation for ABACUS! by @denghuilu in #1726
• Add pure single precision support for ABACUS(PW Basis) by @denghuilu in #1763
• Add single precision support for ROCm operators by @denghuilu in #1767
• OpenMP for Gint_k::folding_vl_k by @Alcanderian in #1764
• mixing of locale in DFT+U by @wenfei-li in #1743
• enable relax and cell-relax for lj/dp pot by @YuLiu98 in #1762
• OpenMP for OperatorLCAO::folding_fixed by @Alcanderian in #1772
• add input parameter td_print_eij and td_edm for tddft by @lyb9812 in #1789
• OpenMP for Local_Orbital_Charge::cal_dk_k by @Alcanderian in #1773

Build and Compilation

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

Refactor and Code-cleanup

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

CI and Test coverage

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

Bug fix

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

Documentation

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

New Contributors

• @njzjz made their first contribution in #1724
• @SeptemberMy made their first contribution in #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 #1681
• Feature: OpenMP parallelization of Force_LCAO_k::ftable_k by @Alcanderian in #1674
• Feature: enables printing out the bandgap at each SCF step by @ouqi0711 in #1697

Bug Fixes

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

Refactor

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

Documentation

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

Compilation & Testing

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

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

v3.0.5

What's Changed

Features

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

Build and Compilation

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

Refactor and Code-cleanup

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

CI and Test coverage

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

Bug fix

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

Documentation

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

New Contributors

• @ruiyiQM made their first contribution in #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 #1556

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

v3.0.3

What's Changed

Feature

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

Bug Fix

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

Refactor

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

Test

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

Documentation

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

New Contributors

• @FandosWang made their first contribution in #1510

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

v3.0.2

What's Changed

• test(symmetry): add the unittest by @pxlxingliang in #1425
• Delete comments that are likely to cause disputes by @pxlxingliang in #1416
• fix: fix bug in md when cal_stress=0 by @YuLiu98 in #1427
• Feature: Add OFDFT algorithm into ABACUS by @sunliang98 in #1414
• separate fictitious force from total force in md_lgv by @YuLiu98 in #1412
• fix: output the cartesian coordinate in cube file by @pxlxingliang in #1426
• Build: abacus can compile pw version with cmake by @Qianruipku in #1397
• docs: skeleton of developer docs by @hongriTianqi in #1411
• change modules to cmake by @hongriTianqi in #1431
• build: add coverage check by @baixiaokuang in #1436
• Build(cmake): fix a typo in policy setting. by @caic99 in #1417
• GPU: Merge branch gpu test from v2.3.5 by @denghuilu in #1428
• Docs: update dpgen.md by @LiangWenshuo1118 in #1434
• test: delete the useless tests/module_cell and tests/module_base by @pxlxingliang in #1432
• Fix: do not resize psi after cell changed by @dyzheng in #1445
• add Berendsen and two Rescaling methods for MD by @YuLiu98 in #1438
• fix(symmetry): do symmetry analysis of real_brav before transfering coordinate to original lattice system by @pxlxingliang in #1435
• Fix: Keep the base definition of operator class in ks_pw consistent with ks_lcao by @denghuilu in #1446
• Refactor: move vdw classes to module_vdw and clean up by @xinyangd in #1448
• refactor : remove wfc_k and wfc_gamma by @wenfei-li in #1444
• fix: modify the coverage name of module_vdw to vdw by @pxlxingliang in #1450
• fix: change code coverage git repo. by @baixiaokuang in #1454
• fix: correct reference for some file-compared test in integrate by @pxlxingliang in #1453
• Fix: Correct the stress calculation of OFDFT by @sunliang98 in #1455
• GPU: Add -g -G flag for CUDA debugging by @denghuilu in #1457
• refactor: modify redundant path in cmakelist of ut to be read by codecov by @pxlxingliang in #1458
• fix: Makefile.Objects for module_vdw by @dyzheng in #1463
• Test: adjust the name of the solvation model integrated test by @ouqi0711 in #1459
• Fix: Maintain numerical consistency while enabling the __CUDA flag by @denghuilu in #1461
• GPU: Add multi device support for HPsi(veff_pw) by @denghuilu in #1456
• fix: install abacus to /usr/local/bin/. by @baixiaokuang in #1468
• Docs: update faq by @hongriTianqi in #1465
• Doc: remedy a title in faq.md by @hongriTianqi in #1469
• Feature: output kpoints file by @hongriTianqi in #1472

New Contributors

• @LiangWenshuo1118 made their first contribution in #1434

Full Changelog: v3.0.1...v3.0.2

v3.0.1

Release Note

Feature

• Build: add conda building script by @caic99 in #1342 #1370
  Install ABACUS with conda install abacus -c deepmodeling -c conda-forge
• Feature: export information for rpa calculation by @xinyangd and @Srlive1201 in #1391
• Feature: add nonlocal effects for conductivities by @Qianruipku in #1392
• Feature: Modify the output of the rR file to a sparse matrix form by @dyzheng in #1410

Test

• Test: add ut of klist by @hongriTianqi in #1378
• Test: add the arguments for performance/run.sh by @pxlxingliang in #1380
• Test: CI of restart from charge in lcao by @hongriTianqi in #1403

Bug fix

• Fix: a typo of Base Centered Cell by @hongriTianqi in #1379
• Fix: wrong lattice constant A for sc cell by @hongriTianqi in #1384
• Fix : release memory allocated by LIBXC by @wenfei-li in #1395
• Fix: delete useless file write_rho_dipole.cpp by @dyzheng in #1423
• Perf: use MPI_COMPLEX to avoid extra buffer allocation by @caic99 in #1381
• Build(docker): move libtorch to a separated folder by @caic99 in #1382

Documentation

• Docs: Generate pdf and epub for docs by @baixiaokuang in #1371
• Docs: remove blank pages in pdf by @baixiaokuang in #1376
• Docs: fix libxc flag error by @caic99 in #1401
• Docs: update the description of nspin in doc by @Satinelamp in #1405

Refactor

• Refactor: OperatorLCAO with 8 derived classes by @dyzheng in #1243
• Refactor: add init_rho func in class Charge by @hongriTianqi in #1367
• Refactor: Add an eye-catching output for the warning of too close atoms by @pxlxingliang in #1374
• Refactor: implementation of esolver_dp and esolver_lj by @YuLiu98 in #1406

Full Changelog: v3.0.0...v3.0.1