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Add AtomPack grid storage and MPI neighbor prototype tests#2

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hhb2006 merged 1 commit into
hhb2006:final-projectfrom
Yanglijf:final-project
Jun 5, 2026
Merged

Add AtomPack grid storage and MPI neighbor prototype tests#2
hhb2006 merged 1 commit into
hhb2006:final-projectfrom
Yanglijf:final-project

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@Yanglijf Yanglijf commented Jun 5, 2026

Summary

  • Added AtomPack SoA data container for neighbor-search atoms
  • Added GridStorage flat box storage with prefix-sum filling
  • Added UnitCell -> AtomPack construction for PBC and non-PBC cases
  • Added MPI ghost record append path into AtomPack
  • Added MPI neighbor prototype test
  • Added OpenMP consistency coverage for current Cell-List path
  • Fixed MPI test lifecycle by explicitly finalizing MPI

Tests

  • MODULE_CELL_NEIGHBOR_sltk_grid
  • MODULE_CELL_NEIGHBOR_atom_pack
  • MODULE_CELL_NEIGHBOR_mpi_domain
  • MODULE_CELL_NEIGHBOR_mpi_neighbor_proto
  • mpirun --mca btl ^tcp -np 2 MODULE_CELL_NEIGHBOR_mpi_domain
  • mpirun --mca btl ^tcp -np 2 MODULE_CELL_NEIGHBOR_mpi_neighbor_proto

@hhb2006 hhb2006 merged commit d4ff62d into hhb2006:final-project Jun 5, 2026
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