Announcement: MBX+LAMMPS Official package

[MBX-users]

Hello MBX users,
     We are pleased to announce that MBX v1.3.5 is now an official LAMMPS package! This means that the compilation process for MBX+LAMMPS has been greatly simplified and should provide a better experience. You can learn more about this updated pair_mbx at https://docs.lammps.org/latest/pair_mbx.html


The MBX package is currently available on the LAMMPS "develop" branch, and should be available on their "release" branch in a week or two. If you want to try out this development version, please follow the below instructions and let us know if you encounter any issues:
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git clone -b develop https://github.com/lammps/lammps.git
cd lammps

cmake -S cmake -B build -C ./cmake/presets/basic.cmake -D PKG_MBX=yes -D PKG_EXTRA-PAIR=yes
cmake --build build --parallel 4                   # can use higher --parallel
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IMPORTANT Change! The LAMMPS input format has been simplified based on your feedback. Please take a look at this new input style at  https://docs.lammps.org/latest/pair_mbx.html, or by checking out our u[dated examples at https://github.com/lammps/lammps/tree/develop/examples/PACKAGES/mbx. We hope this new format will be significantly more intuitive:
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# For a system involving ch4 (atom types C=1, H=2) and
# water (atom types O=3, H=4)
pair_style      mbx 9.0
pair_coeff      * * 2 ch4 1 2 2 2 2 h2o 3 4 4 json mbx.json
compute         mbx all pair mbx
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We hope you enjoy this new version, and as always if you have questions/comments about this update please reach out to us here on the Google Groups or through a GitHub Issue.

Best Regards,

-The MBX Team