v3.8.1

What's Changed

Build(deps)

• Bump pre-commit-ci/lite-action from 1.0.3 to 1.1.0 by @dependabot in deepmodeling#5227

CI

• Align test commands for coverage tests by @caic99 in deepmodeling#5219
• add back missing command for codecov by @caic99 in deepmodeling#5222

Docs

• Modify the berry phase document. by @jingan-181 in deepmodeling#5293
• update default behaviors on building built-in libm by @caic99 in deepmodeling#5218
• update the documentation about pseudopotential and orbitals by @kirk0830 in deepmodeling#5294

Feature

• Becke's partition for multi-center grid integration by @jinzx10 in deepmodeling#5292
• Enable PyTorch backend for DeePMD-kit v3 by @YuLiu98 in deepmodeling#5253
• Support outputting real space wave functions in Gaussian CUBE format by @AsTonyshment in deepmodeling#5140
• update new version of dav_subspace with higher performance by @dyzheng in deepmodeling#5199
• TDDFT now can use ks_solver=cusolver, and velocity gauge is able to use Heaviside external field by @AsTonyshment in deepmodeling#5238

Fix

• Fix a segfault in rhog_symmetry by @maki49 in deepmodeling#5303
• Fix memory bug in XC_Functional_Libxc::cal_gdr() by @PeizeLin in deepmodeling#5208
• Fix minor bug of EXX operator and default value by @maki49 in deepmodeling#5252
• Fix the memory leak in integrated test case 919_OF_out_elf by @sunliang98 in deepmodeling#5211
• fix a deadlock bug in CUDA version of gint by @dzzz2001 in deepmodeling#5210
• fix undefined behavior in cusolver by @dzzz2001 in deepmodeling#5251
• md restart can not read STRU by @YuLiu98 in deepmodeling#5215
• nupdown = 0 for spin-unpolarized calculation by @jinzx10 in deepmodeling#5305
• performance and memory for NSPIN=4 in LCAO base by @dyzheng in deepmodeling#5249
• remove unnecessary gpu memory allocation under LCAO basis by @dzzz2001 in deepmodeling#5258
• revert pre-commit update by @caic99 in deepmodeling#5244

Refactor

• Change the variable type. by @A-006 in deepmodeling#5201
• Change wrapper spsi_func in hsolver-dav by @Cstandardlib in deepmodeling#5205
• Refactor XC_Functional_Libxc::convert_vtxc_v() by @PeizeLin in deepmodeling#5212
• Refactor class DensityMatrix: remove the dependence on K_Vectors and the ambiguity of _nks by @maki49 in deepmodeling#5224
• Refactor hpsi_func in hsolver by @Cstandardlib in deepmodeling#5202
• Remove Base class DiagH in LCAO code by @Cstandardlib in deepmodeling#5239
• Remove DiagH Base class in pw by @Cstandardlib in deepmodeling#5225
• Remove DiagH of lcao PEXSI by @Cstandardlib in deepmodeling#5259
• Seperate BLAS functions' declaration and implementation, and add a device_type flag for blas kernels by @Critsium-xy in deepmodeling#5242
• Sorting out the calculation logic of pexsi in hsolver-lcao by @haozhihan in deepmodeling#5299
• Unify the interfaces of Pulay terms of force and stress by @maki49 in deepmodeling#5130
• Use memory_op to set diag_const_nums by @Critsium-xy in deepmodeling#5246
• refactor solve func in hsolver-lcao class by @haozhihan in deepmodeling#5257
• remove nspin dependence form Gint by @maki49 in deepmodeling#5304
• Use PARAM instead of GlobalV::NBAND,NLocal by @A-006 in deepmodeling#5193

Test

• add cases for wfcinit by @Qianruipku in deepmodeling#5197
• fix some incorrect INPUT files by @dzzz2001 in deepmodeling#5284

Tools

• Toolchain fix stage4 by @QuantumMisaka in deepmodeling#5233
• toolchain bug fix by @QuantumMisaka in deepmodeling#5223

Full Changelog: v3.8.0...v3.8.1