LammpsAnalyzer is a Python class that parses LAMMPS output files of both distinguishable and bosonic PIMD simulations. It automatically handles physical units, determines the physical parameters of the system and provides methods for calculating various energy estimators. The class is designed to simplify the analysis of PIMD simulations and provide accurate and reliable results.
- NumPy - For performing mathematical operations on arrays
- Pint - For manipulating physical quantities
- emcee - Used for autocorrelation analysis
Simply import the class and provide the path to the output folder of the simulation, e.g.,
from helper import LammpsAnalyzer
sim = LammpsAnalyzer(path='/path/to/lammps/output/files')The class includes thorough documentation, enabling users to explore and utilize its methods to suit their requirements.