Quickstart

This guide will get you up and running with lammps-logfile in less than 30 seconds.

Reading a Log File

The primary interface is lammps_logfile.read_log. It parses the log file and returns a pandas DataFrame.

import lammps_logfile

# Assuming you have a 'log.lammps' file
df = lammps_logfile.read_log("log.lammps")

# Inspect the data
print(df.head())

Plotting Data

Since the data is a standard pandas DataFrame, you can use any plotting library you prefer, such as matplotlib or seaborn.

import matplotlib.pyplot as plt

plt.figure()
plt.plot(df['Step'], df['Temp'])
plt.xlabel('Simulation Step')
plt.ylabel('Temperature')
plt.show()

Handling Multiple Runs

If your log file contains multiple run commands, read_log concatenates them into a single DataFrame by default. A run_num column is added to distinguish between different run sections.

# Filter for a specific run
run_0_data = df[df['run_num'] == 0]