Stable branch : update to version 3.10.0#6077

Merged

dyzheng merged 41 commits into

deepmodeling:stablefrom

dyzheng:stable1

Mar 28, 2025

Commits on Mar 4, 2025

Fix: stress error with Dojo pseudopotential and LIBXC
dyzheng
committed
Fix: nspin2/4 mismatch with nspin1 with PBE
dyzheng
committed
Fix: add test case to CI
dyzheng
committed

Commits on Mar 13, 2025

Fix: delete useless warning of write_dmr
dyzheng
committed

Commits on Mar 17, 2025

Fix: DFTU output format
dyzheng
committed

Commits on Mar 19, 2025

Fix: error of noncolin and autoset mag
dyzheng
committed
Fix: reference of noncolin
dyzheng
committed

Commits on Mar 28, 2025

Revert "Fix: nspin2/4 mismatch with nspin1 with PBE"
dyzheng
committed
Perf: optimize the stream strategy in module_gint (#5845)

dzzz2001
authored and
dyzheng
committed
Fix: modify orb info manually (#5853)

YuLiu98
authored and
dyzheng
committed
Fix: parse_expression for scientific notation (#5882)

1041176461
authored and
dyzheng
committed
modify openmp strategy (#5898)

dzzz2001
authored and
dyzheng
committed
Fix document description for ocp and ocp_set (#5896)

AsTonyshment
authored and
dyzheng
committed
Fix: Resolve compilation issue with Libxc 7.0.0 in ABACUS (#5905)

AsTonyshment
authored and
dyzheng
committed
Fix a bug and a magic number in module_exx_symmetry (#5848)

Qianruipku
authored and
dyzheng
committed
Docs: update docs about init_wfc (#5912)

YuLiu98
authored and
dyzheng
committed
Fix the wrong symmetry analysis at nspin=2 (#5926)

maki49
authored and
dyzheng
committed
fix a bug about hcontainer in exx nscf (#5927)

maki49
authored and
dyzheng
committed
fix cmake bug (#5929)

dzzz2001
authored and
dyzheng
committed
inline function of complexarray (#5964)

dzzz2001
authored and
dyzheng
committed
modify doc (#5965)

dzzz2001
authored and
dyzheng
committed
Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf (#5970)

AsTonyshment
authored and
dyzheng
committed
Doc: polish Quick Start part of online doc (#6006)

WHUweiqingzhou
authored and
dyzheng
committed
test: fix Dockerfile.intel (#5999)

pxlxingliang
authored and
dyzheng
committed
fix the format (#6008)

WHUweiqingzhou
authored and
dyzheng
committed
Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core (#6018)

xuan112358
authored and
dyzheng
committed
Fix: Enhance the warning message when the XC name cannot be recognized. (#6025)

sunliang98
authored and
dyzheng
committed
Update latest Intel oneAPI default compiler for cxx (#6035)

Cstandardlib
authored and
dyzheng
committed
Fix: Angular momentum quantum number check in reading SOC pseudopot file (#6027)

AsTonyshment
authored and
dyzheng
committed
Feature: support the `default` as the value of `dft_functional` when initialize vdw (#5949)

kirk0830
authored and
dyzheng
committed
Optimize: Compilation time of vdwd3_autoset_xcparam.cpp (#6042)

Qianruipku
authored and
dyzheng
committed
directly enter exx loop when init_wfc=file (#6019)

maki49
authored and
dyzheng
committed
Perf: openmp for cal_force_stress (#5956)

dzzz2001
authored and
dyzheng
committed
Fix: DFT+U force&stress with of some elements are -1 (#6049)

dyzheng
and
dyzheng
committed
Fix: add the print header for `cusolvermp` in scf info (#6038)

kirk0830
authored and
dyzheng
committed
fix an output for debug (#6066)

maki49
authored and
dyzheng
committed
Perf: optimize cal_DMR and folding_HR (#6068)

dzzz2001
authored and
dyzheng
committed
add a check before calculating EXX force (#6067)

maki49
authored and
dyzheng
committed
fixing issue #5961 (#6071)

BariumOxide13716
authored and
dyzheng
committed
modify warning output (#6074)

dzzz2001
authored and
dyzheng
committed
Version: 3.10.0
dyzheng
committed