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