alphataubio

## Background information ### What version of Open MPI are you using? (e.g., v4.1.6, v5.0.1, git branch name and hash, etc.) 5.0.5 ### Describe how Open MPI was installed (e.g.,...

compute unit testing / compute pace refactor for FitSNAP PR #278

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**Summary** (1) add compute style unit testing with yaml files: - [x] `global_array`, eg. compute-rdf.yaml - [x] `peratom_vector`, eg. compute-coord-atom.yaml (kk) - [x] `peratom_array`, eg. compute-reaxff-atom.yaml (kk) - [x] `local_vector`,...

Minimal changes needed for FitSNAP-ReaxFF

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**Summary** - [x] refactor `set_reaxff_parameters()` to `python/lammps/reaxff.py` instead of `python/lammps/core.py` - [x] refactor `lammps_set_reaxff_*_parameter()` to `src/REAXFF/reaxff_library.[h,cpp]` instead of `src/library.[h,cpp]` - [x] add `target_charge` option to `fix acks2/reaxff(/kk)` for non-zero charge...

batched api / eti documentation

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- [x] batched/dense - [x] batched/sparse - [x] eti