Merging updates to LAMMPS agent into Main#152

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Somasundaram-Rahul wants to merge 34 commits intomainfrom

Commits on Sep 15, 2025

Commits on Oct 15, 2025

Commits on Oct 17, 2025

Added option of providing input file templates to lammps_agent
Somasundaram-Rahul
committed

Commits on Oct 20, 2025

Cleaned up unrequired variables in LammpsState
Somasundaram-Rahul
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Added option for the user to provide the potential to the lammps_agent
Somasundaram-Rahul
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Added option of using the lammps_agent as a tool to summarize and choose potentials only, i.e. without actually running LAMMPS
Somasundaram-Rahul
committed

Commits on Oct 27, 2025

Commits on Nov 25, 2025

Updated by merging main --> lammps_agent
Rahul Somasundaram - 365493
committed

Commits on Dec 1, 2025

Added gpu run commands to the lammps agent
Adela Habib
committed

Commits on Dec 2, 2025

Added structure data file given as an input into the agent.
Adela Habib
committed

Commits on Dec 12, 2025

Added the capability to take user defined potential files
Adela Habib
committed
Minor changes to the example files, reverted lammps executable command back to generic lmp_mpi
Adela Habib
committed

Commits on Jan 13, 2026

Minor update to lammps agent prompt
Rahul Somasundaram - 365493
committed

Commits on Jan 15, 2026

Full error history passed to the _fix node, instead of just the latest error
Rahul Somasundaram - 365493
committed
Used Rich to improve terminal outputs
Rahul Somasundaram - 365493
committed

Commits on Jan 16, 2026

Commits on Jan 20, 2026

Minor bug fixed
Somasundaram-Rahul
committed

Commits on Jan 21, 2026

Added ability to call Execution agent within Lammps agent for summarization/visualization of results
Rahul Somasundaram - 365493
committed

Commits on Jan 28, 2026

Merge branch 'main' into lammps_agent
mikegros
committed

Commits on Jan 29, 2026