v3.4.4

What's Changed

Feature

• a new mixing method for magnetic calculations by @WHUweiqingzhou in deepmodeling#3226
• implement deltaspin for collinear case by @hongriTianqi in deepmodeling#3220
• add interface to paw_force by @wenfei-li in deepmodeling#3238
• implement stress for mgga nspin = 2 by @wenfei-li in deepmodeling#3263
• cond_smear for sKG & Fix: catch_properties.sh by @Qianruipku in deepmodeling#3282

Refactor

• Use hartree-like sum to unify the definition of drho by @WHUweiqingzhou in deepmodeling#3258
• Simplify esolver_of.cpp by @sunliang98 in deepmodeling#3248
• modify all HContainer objects to wrapper case by @dyzheng in deepmodeling#3213
• charge_mixing by @Qianruipku in deepmodeling#3250
• Better zero-finding algorithms for spherical Bessel functions by @jinzx10 in deepmodeling#3269
• add sc_scf_nmin to control min scf steps before spin constraining by @hongriTianqi in deepmodeling#3270
• Newcusolver by @A-006 in deepmodeling#3261
• opitimize performance of Deepks by @dyzheng in deepmodeling#3256
• Structure symmetrization during relax by @maki49 in deepmodeling#3247

Fix

• add float_fftw error message by @denghuilu in deepmodeling#3287
• two bugs in PAW by @wenfei-li in deepmodeling#3217
• optimize the IO of lcao-wfc and charge by @maki49 in deepmodeling#3264
• cuda and rocm bugs by @denghuilu in deepmodeling#3286
• right criterion in Nonlocal Operator for LCAO code by @dyzheng in deepmodeling#3189

Build & Test

• update MKL version for ELPA by @caic99 in deepmodeling#3227
• Toolchain-2023.5-hotfix：LibRI, Libnpy and others link update by @QuantumMisaka in deepmodeling#3224
• change workflows related to intel image to fix the CI errors. by @dyzheng in deepmodeling#3231

New Contributors

• @A-006 made their first contribution in deepmodeling#3261

Full Changelog: v3.4.3...v3.4.4