File I/O: Readers & WritersΒΆ

pylimer-tools provides comprehensive support for reading and writing various LAMMPS file formats, enabling seamless integration with molecular dynamics workflows.

The library supports four main file I/O operations:

  1. Reading LAMMPS data files - Complete system configurations

  2. Reading LAMMPS dump files - Trajectory and snapshot data

  3. Reading LAMMPS output files - Measurements and simulation results

  4. Writing LAMMPS data files - Modified or generated systems

Unit Conversion

Unit Conversion

pylimer-tools Output Reader

pylimer-tools Output Reader

Correlated Averages Reader

Correlated Averages Reader

Histogram Reader

Histogram Reader

Performance and Caching

Performance and Caching

Extract Trajectory Frame to Data File

Extract Trajectory Frame to Data File

Log & Thermo File Reader

Log & Thermo File Reader

Dump File Reader

Dump File Reader

Time-Averaged Data Reader

Time-Averaged Data Reader

Convert for Bond Swapping

Convert for Bond Swapping

Data File Reader

Data File Reader

Memory-Efficient Dump File Reading

Memory-Efficient Dump File Reading

Data File Writer

Data File Writer