Refactor occupy.h/cpp and update MPI kmesh_world - #7906

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mohanchen wants to merge 25 commits into

deepmodeling:developfrom

mohanchen:2026-09-04-line1

Commits on Sep 4, 2026

Refactor occupy to remove parameter.h dependency, pass nspin and npool explicitly
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4f90c97
Remove #define private public hack from occupy test, rename to test_occupy.cpp
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53ec47a
small updates
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792c1c5
Replace Parallel_Reduce with ParaKmeshWorld in occupy, fix ParaWorld ODR
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d185d2e
Remove parameter.h dependency from write_elecstat_pot, pass Input_para to ctrl_output_fp
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4218bbe
Restore bndpar dimension in ParaKmeshWorld reductions, fix scf_bpcg
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4e3f2d0
Use reduce-only kmesh domain in calculate_weights, guard empty pools
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a5bd1bc
Move cube/output_log/orb_info/PAO I/O sources from source_io to source_cell
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81c372d
Merge remote-tracking branch 'upstream/develop' into 2026-09-04-line1
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73f03bb
Fix build: rename world_communication_domain to world_comm_domain
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bcceeb7

Commits on Sep 5, 2026

docs(parallel): clarify k-pool vs band-pool terminology in comm comments
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fd7febd
feat(parallel): add band-group reduction to ParaBgroupWorld
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e3c3f96
fix(parallel): correct cross-pool reduction for uneven k-pool layouts
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86499a2
refactor(parallel): rename bgroup domain to bdiff_ksame in module_parallel
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ec6f175

Commits on Sep 9, 2026

revert(estate): restore legacy Parallel_Reduce in occupy chain
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58e8f8e
Add nimage INPUT parameter (only nimage=1 supported)
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3180034
Add global ParaCollection holder for esolver/images worlds
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36b69f3
Add unit test for global ParaCollection holder
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845ab76
Initialize global esolver/images worlds in driver
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0dbba59
Minimize header deps and document nimage parameter
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1de12d8
Add token and tool budget guidance to AGENTS.md
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04a9cfe
Merge upstream/develop into 2026-09-04-line1
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f1cb754
Fix write_orb_info include path after upstream merge
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1f70c56
Register para_worlds_global.o in OBJS_MAIN for Makefile build
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ce44197
Merge upstream/develop into 2026-09-04-line1
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4e8c48e