Release v3.4.0 · deepmodeling/abacus-develop

Feature

kinetic energy modification in vc-md by @YuLiu98 in #2908
output wfc lcao in binary format by @hongriTianqi in #2931
implement PAW by @wenfei-li in #2941
Band-first Psi by @maki49 in #2938
support uspp in upf201 format by @YuLiu98 in #2982
add submodule libpaw_interface by @wenfei-li in #3018
initialize planewave basis wavefunction by numerical atomic orbitals by @kirk0830 in #2983
functions needed by uspp by @YuLiu98 in #3026
Add binary (unformatted) file support for UNK file output in Wannier90 interface by @Liu-RX in #3036

use openMP in rhog_symmetry by @Satinelamp in #2915
Add compare atom symbol between orbital file and pseudo *.upf file by @Zhuxuegang2022 in #2940
update default value of chg_extrap by @YuLiu98 in #2964
Use complex type as the template argument for PW calculation by @denghuilu in #2965
add memstat for TwoCenterTable & make new two-center method a compiler option by @jinzx10 in #3003
better management of SphericalBesselTransformer by @jinzx10 in #2981
use HContainer to reconstruct Hamiltonian and DensityMatrix in LCAO code by @dyzheng in #2985

Toolchain 2023.4 by @QuantumMisaka in #2966
Build(deps): Bump docker/setup-buildx-action from 2 to 3 by @dependabot in #2987
Build(deps): Bump docker/metadata-action from 4 to 5 by @dependabot in #2991
Build(deps): Bump docker/build-push-action from 4 to 5 by @dependabot in #2990
Build(deps): Bump crazy-max/ghaction-github-pages from 2 to 4 by @dependabot in #2989
Build(deps): Bump actions/checkout from 3 to 4 by @dependabot in #2988
CI: update submodules ahead of building phase by @caic99 in #3006
remove submodule libpaw_interface by @wenfei-li in #3005
Feature&Fix: Reintroduce ROCm Support to ABACUS by @denghuilu in #3011
Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 4 by @dependabot in #3012
Build(deps): Bump docker/login-action from 2 to 3 by @dependabot in #3013

format elecstate_print and time statistics output by @kirk0830 in #2902
only rank 0 write time to json file by @pxlxingliang in #2939
file-comparing reference update by @jinzx10 in #2948
If SCF unconverge in relax metod, there will be give a waring by @Zhuxuegang2022 in #2950
resolve the too-strict diagonalization convergence criteria for NSCF calculation by @Liu-RX in #2926
leak fix by @jinzx10 in #2959
electrostatic potential by @YuLiu98 in #2980
fix the efficiency problem in wannier90 interface by @Liu-RX in #2961
remove RI-related warning with non-intel compiler by @maki49 in #2992
INPUT parameter dft_functional with any upper or lower letter by @PeizeLin in #2963
modify the CMakeLists to ensure the successful compilation of abacus_pw_serial by @haozhihan in #2971
correct algorithm of using openmp in rhog_symmetry function by @Satinelamp in #2977
deepks output stress label with symmetry=1 by @dyzheng in #2995
Undefined behavior within Vector3 by @jinzx10 in #3010
add unit information to doc by @jinzx10 in #3020
md restart mode by @YuLiu98 in #3009
fix various deepks memory leak by @jinzx10 in #3021
compiling error with icpx by @dyzheng in #3032
fix bug in Output_DM by @WHUweiqingzhou in #3035
Fix: refactor of ESolver_KS_PW::init_after_vc with new psi initializer by @kirk0830 in #3031

add theoretical accuracy test code by @grysgreat in #2894
To update the 'tests/integrate/clean.sh' script to include the featur… by @Zhuxuegang2022 in #2969
add precision tests for sphbesj by @jieli-matrix in #2958
Test: Add 110_PW_SY_symmetry_12K to test multiple k points for symmetry by @Liu-RX in #3023
Test: precision tests for Simpson Integrals by @jieli-matrix in #3028

Full Changelog: v3.3.4...v3.4.0