Fix: restore normal reset_matrix_boundary behavior in RT-TDDFT and MD_dump ordering by ESROAMER · Pull Request #8207 · deepmodeling/abacus-develop

fix(md): keep wrapped coordinates inside the half-open cell

ESROAMER

committed

e6435c4

fix(md): preserve global atom order in MD_dump

ESROAMER

committed

ef87e89

test(rt): cover boundary shifts with a minimal two-orbital model

ESROAMER

committed

62cf361

Revert "test(rt): cover boundary shifts with a minimal two-orbital model"

ESROAMER

committed

0f3b0bb

test(rt): add a minimal H2 MD boundary integration regression

ESROAMER

committed

1daa02d

test(rt): use existing energy checks for the boundary regression

ESROAMER

committed

d2f1f5f

test(md): honor MPI launcher flags and align test naming

ESROAMER

committed

d1e2235

fix(md): stream ordered dump frames in bounded collective batches

ESROAMER

committed

04a1ba3

test(rt): merge boundary regression into the two-pulse case

ESROAMER

committed

d4028da

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Fix: restore normal reset_matrix_boundary behavior in RT-TDDFT and MD_dump ordering - #8207

Fix: restore normal reset_matrix_boundary behavior in RT-TDDFT and MD_dump ordering#8207
ESROAMER wants to merge 9 commits into
deepmodeling:developfrom
ESROAMER:fix/md-wrap-dump-8206

Commits on Oct 23, 2026

fix(md): keep wrapped coordinates inside the half-open cell

fix(md): preserve global atom order in MD_dump

test(rt): cover boundary shifts with a minimal two-orbital model

Revert "test(rt): cover boundary shifts with a minimal two-orbital model"

test(rt): add a minimal H2 MD boundary integration regression

test(rt): use existing energy checks for the boundary regression

test(md): honor MPI launcher flags and align test naming

fix(md): stream ordered dump frames in bounded collective batches

test(rt): merge boundary regression into the two-pulse case