v3.6.3

What's Changed

Feature

• Feature : descriptors for equivariant DeePKS by @wenfei-li in deepmodeling#3894
• Feature : reading and writing of h(r) and dm(r) in npz format by @wenfei-li in deepmodeling#4066
• Feature: write local-XC and EXX part of band(orbital) energy along with the XC matrix by @maki49 in deepmodeling#4013
• Feature: add device error check for functions within device.cpp by @denghuilu in deepmodeling#4106
• Improve output of H and S matrices: output matrices when the self-consistent iteration steps reach scf_nmax, even if the charge density doesn't converge. by @LiuXiaohui123321 in deepmodeling#4147

Docs

• Docs: add docs about parameter symmetry by @WHUweiqingzhou in deepmodeling#4073
• Docs: remove extra ``` by @caic99 in deepmodeling#4133
• Docs: delay release of deltaspin due to bugs by @hongriTianqi in deepmodeling#4146

Fix

• Fix: use std::abs() instead of abs() by @WHUweiqingzhou in deepmodeling#4076
• Add a warning quit when parameters do not match in read_wfc_nao.cpp by @AsTonyshment in deepmodeling#4087
• Fix: remove non-used pointer in Gint by @maki49 in deepmodeling#4009
• Fix: dcu cmake compilation error by @denghuilu in deepmodeling#4097
• Fix: add some hint about error by @WHUweiqingzhou in deepmodeling#4100
• Fix: solve the convergence problem of E value in dav_subspace method by @haozhihan in deepmodeling#4052
• Fix: bug of plot-tools for nspin=2 and shift=True case by @1041176461 in deepmodeling#4116
• Fix: No warning is given if KPT is ill set by @Luc1anoo in deepmodeling#4134

Refactor

• Refactor istate_charge.cpp to reduce dependence on other modules by @AsTonyshment in deepmodeling#4086
• Refactor: optimized cubic spline by @jinzx10 in deepmodeling#4081
• Replace “lm->paraV” with “paraV” to simpifier parameters by @A-006 in deepmodeling#4110

Build & Test

• Test: increase the time limit of CI test by @WHUweiqingzhou in deepmodeling#4098
• fix: pin the version of intel mpi to 2021.11 by @pxlxingliang in deepmodeling#4105
• CI: modify CUDA test by @dzzz2001 in deepmodeling#4083
• Build: pin Intel MPI version to avoid performance degradation by @caic99 in deepmodeling#4065
• CI: update runner config by @caic99 in deepmodeling#4088
• CI: build images with tags on self-hosted runner by @caic99 in deepmodeling#4089
• CI: fix the incorrect argument order in Autotest.sh by @dzzz2001 in deepmodeling#4118

New Contributors

• @Luc1anoo made their first contribution in deepmodeling#4134
• @LiuXiaohui123321 made their first contribution in deepmodeling#4147

Full Changelog: v3.6.2...v3.6.3