Unit Conversion

Convert LAMMPS units to SI or other unit systems:

Supported unit styles:

• real - kcal/mol, Angstrom, fs

• metal - eV, Angstrom, ps

• si - kg, m, s

• nano - attogram, nanometer, nanosecond

• lj - Lennard-Jones reduced units (requires polymer specification)

/opt/hostedtoolcache/Python/3.12.4/x64/lib/python3.12/site-packages/pylimer_tools/io/unit_styles.py:179: UserWarning: LJ unit styles are derived. Reference used: https://doi.org/10.1021/acs.macromol.9b02428
  warnings.warn(
LJ 1 Pressure in Pascal: 101325.0

from pylimer_tools.io.unit_styles import UnitStyleFactory

# Create unit style factory
unit_factory = UnitStyleFactory()

# Get unit conversion for specific LAMMPS unit style
real_units = unit_factory.get_unit_style("real")
metal_units = unit_factory.get_unit_style("metal")

# For LJ units, specify the polymer
lj_units = unit_factory.get_unit_style("lj", polymer="pdms")

# Convert pressure from LAMMPS units to SI
pressure_si = (1 * real_units.pressure).to("Pa").magnitude  # type: ignore

# Convert temperature (already in Kelvin for 'real' units)
temperature_si = (
    273.15 *
    real_units.temperature).to("K").magnitude  # type: ignore

print(f"LJ 1 Pressure in Pascal: {pressure_si}")