v3.4.1
What's Changed
- correct Autotest.sh by @kirk0830 in #3051
- Docs: update readthedocs config by @caic99 in #3044
- Feature : fixed a bug in PAW by @wenfei-li in #3046
- doc: modify Pt-slab in examples to use a small structure. by @pxlxingliang in #3048
- Refactor: Add some Unit Tests and Comments in
DensityMatrixby @WHUweiqingzhou in #3041 - CI: update building test commands by @caic99 in #3049
- build: update cmakelists by @caic99 in #3052
- Refactor: generalize
force/stress_symmetrytosymmetrize_vec3/mat3by @maki49 in #3022 - Refactor: change the order of #inlcude in some functions by @Satinelamp in #3008
- Test(precision): add the real gaunt function machine precision test . by @grysgreat in #3017
- Feature : parallelization of PAW by @wenfei-li in #3054
- Refactor&Feature: Mixing module by @Qianruipku in #2998
- Feature: uspp part in init_vnl by @YuLiu98 in #3045
- Refactor&Feature: templatize
ESolver_KS_LCAO, unifyops/opsd,psi/psid; real-valued Davidson by @maki49 in #3037 - Test : add gfortran in gnu docker by @wenfei-li in #3061
- Feature : PAW with nspin = 2 by @wenfei-li in #3059
- Docs: update issue templates with reminder for developers by @hongriTianqi in #3071
- Doc: update the description of charge mixing related parameters. by @sunliang98 in #3074
- Build: update Dockerfile.gnu with mpifort for paw test case by @hongriTianqi in #3079
- Feature : update energy calculation of PAW by @wenfei-li in #3077
- Doc&Test: Enhance bpcg method by @denghuilu in #3075
- Docs: update issue and pr templates with reminders by @hongriTianqi in #3072
- Revert "Build: update Dockerfile.gnu with mpifort for paw test case" by @hongriTianqi in #3083
- Test: update sanitize test command by @caic99 in #3085
- Feature: add force and stress output for all esolver by @YuLiu98 in #3067
- Bug fix: modify orbital labels order to match ylm.cpp by @1041176461 in #3084
- Refactor: support asymmetric DM for
gint_kernel_rhoby @maki49 in #3087 - Test: update dynamic analysis command by @caic99 in #3089
- Fix: integrate cases and compiling error by @dyzheng in #3090
- Fix: remove PR check skipping the docs directory. by @baixiaokuang in #3092
- Fix: title of force output by @YuLiu98 in #3093
Full Changelog: v3.4.0...v3.4.1