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Multiple cutoffs for B1 and B3 #353

Merged
merged 9 commits into from
Sep 16, 2024
Merged

Multiple cutoffs for B1 and B3 #353

merged 9 commits into from
Sep 16, 2024

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YuuuXie
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@YuuuXie YuuuXie commented May 16, 2023

Add multiple cutoff support for b1 and b3, previously it was only supported in b2.

  • ace_binding.cpp: add python interface support of b1/b3 multiple cutoffs
  • b1.h, b1.cpp, b3.h: add init functions to allow input of a cutoff matrix
  • b3.cpp: change complex_single_bond to complex_single_bond_multiple_cutoffs, such that multiple cutoffs are allowed. The modification is the same as our b2 code
  • b3.cpp: add write_to_file to allow writing lammps coefficients header for b3 (although we don't include b3 lammps code in this PR)

@jonpvandermause jonpvandermause changed the base branch from development to master September 16, 2024 01:17
@jonpvandermause jonpvandermause merged commit 275c7ab into master Sep 16, 2024
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@jonpvandermause jonpvandermause deleted the feature/yu/multicut branch September 16, 2024 02:05
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2 participants