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Refactor i-PI socket driver #7939

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Merged
mohanchen merged 16 commits into from
Sep 13, 2026
Merged

Refactor i-PI socket driver #7939

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33fc2df
refactor(relax): extract socket driver helpers into socket_driver_utils
Sep 9, 2026
064cf5b
refactor(relax): split socket_driver main loop into per-message handlers
Sep 9, 2026
a839c93
refactor(relax): extract socket frame math helpers into socket_frame_…
Sep 9, 2026
0dc47c3
refactor(relax): decompose validate_ipi_cell into focused validation …
Sep 9, 2026
9c555da
refactor(relax): split make_ipi_virial into validation and computatio…
Sep 9, 2026
6d22669
style(relax): rename socket constants to kCamelCase and fix long lines
Sep 9, 2026
fdc1d5e
refactor(relax): use Parallel_Reduce and Parallel_Common wrappers in …
Sep 9, 2026
2ba72f2
fix(build): add new socket source files to Makefile.Objects
Sep 9, 2026
3fea6ec
test(relax): run socket_driver_test under MPI and remove redundant MP…
Sep 9, 2026
0f6cc11
refactor(relax): KISS rename socket files, namespaces, and functions
Sep 9, 2026
e8b95cc
refactor(relax): rename socket test files to test_ prefix
Sep 9, 2026
ee62cf8
Merge branch 'develop' into 2026-09-09-line2
mohanchen Sep 9, 2026
abd84fe
fix(socket_utils): guard direct MPI calls with #ifdef __MPI
Sep 9, 2026
1f58fce
fix(socket_utils): restore serial throw in fail_during_collective_stage
Sep 12, 2026
92d4f2b
fix(socket_handlers): keep POSDATA state check on the shared quit path
Sep 12, 2026
a82b653
Merge branch 'develop' into 2026-09-09-line2
Critsium-xy Sep 13, 2026
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3 changes: 3 additions & 0 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -537,7 +537,10 @@ OBJS_PW=fft_bundle.o\
OBJS_RELAXATION=relax_data.o\
socket_ipi.o\
socket_frame.o\
socket_frame_utils.o\
socket_driver.o\
socket_utils.o\
socket_handlers.o\
cg_base.o\
bfgs_basic.o\
relax_driver.o\
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1 change: 1 addition & 0 deletions source/source_base/parallel_reduce.cpp
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Expand Up @@ -112,6 +112,7 @@ template void Parallel_Reduce::reduce_min<int>(int&);
template void Parallel_Reduce::reduce_min<float>(float&);
template void Parallel_Reduce::reduce_min<double>(double&);

template void Parallel_Reduce::reduce_max<int>(int&);
template void Parallel_Reduce::reduce_max<float>(float&);
template void Parallel_Reduce::reduce_max<double>(double&);

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3 changes: 3 additions & 0 deletions source/source_relax/CMakeLists.txt
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Expand Up @@ -3,7 +3,10 @@ add_library(
OBJECT
relax_data.cpp
socket_ipi.cpp
socket_frame_utils.cpp
socket_frame.cpp
socket_utils.cpp
socket_handlers.cpp
socket_driver.cpp
cg_base.cpp
relax_driver.cpp
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