Description:

As part of the v0.4.0 initiative for Data Sovereignty, dreid-forge will no longer be responsible for generating simulation-specific input files (e.g., LAMMPS data/input scripts). Instead, the engine will focus solely on producing standardized, rigorous physical descriptions of the system (topology + parameters) via the new ISO-compliant dreid-io formats.

This architectural shift decouples the parameterization logic from execution engines, ensuring that dreid-forge remains a pure physics engine. Future conversion to LAMMPS, GROMACS, or OpenMM formats will be handled downstream by dedicated converters or the dreid-io library itself.

Tasks:

• Phase 1: Code Removal

  • Delete src/io/lammps/ directory and all contained logic.
  • Remove mod lammps; from src/io/mod.rs.
  • Remove lammps feature flags from Cargo.toml if present.

• Phase 2: API Cleanup

  • Update src/lib.rs documentation to remove references to LAMMPS export capabilities.
  • Remove any LammpsWriter or equivalent structs from the public API.

• Phase 3: Test Updates

  • Remove integration tests that validate against LAMMPS output formats.
  • Verify that cargo test passes after removal.