Summary

• refactor set_reaxff_parameters() to python/lammps/reaxff.py instead of python/lammps/core.py
• refactor lammps_set_reaxff_*_parameter() to src/REAXFF/reaxff_library.[h,cpp] instead of src/library.[h,cpp]
• add target_charge option to fix acks2/reaxff(/kk) for non-zero charge
• add fixedorigin option to src/compute_dipole.cpp
• add src/EXTRA-COMPUTE/compute_quadrupole.[h,cpp]
• add src/EXTRA-COMPUTE/compute_esp_grid.[h,cpp]
• add src/KOKKOS/compute_esp_grid_kokkos.[h,cpp]
• normalize REAXFF parameters r_pi -> r_p, r_pi_pi -> r_pp, r_pi2 -> r_pp, r_vdW -> r_vdw for consistency across REAXFF, OPENMP, KOKKOS, FitSNAP-ReaxFF
• add tor_flag needed by FitSNAP-ReaxFF to optimize TOR wildcard / non-wildcard parameters
• move gauss_exp parameter from external file to unused force field location (ATM row 2 column 5) for QTPIE optimization in FitSNAP-ReaxFF
• move ~100 ReaxFF force fields to FitSNAP/reaxff/potentials
• fix QTPIE unit test

Related Issue(s)

FitSNAP/FitSNAP#266

Author(s)

@alphataubio

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

Implementation Notes

Post Submission Checklist

• The feature or features in this pull request is complete
• Licensing information is complete
• Corresponding author information is complete
• The source code follows the LAMMPS formatting guidelines
• Suitable new documentation files and/or updates to the existing docs are included
• The added/updated documentation is integrated and tested with the documentation build system
• The feature has been verified to work with the conventional build system
• The feature has been verified to work with the CMake based build system
• Suitable tests have been added to the unittest tree.
• A package specific README file has been included or updated
• One or more example input decks are included

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