Histogram Reader

Process histogram data from fix ave/hist commands.

/opt/hostedtoolcache/Python/3.12.4/x64/lib/python3.12/site-packages/pylimer_tools/io/read_lammps_output_file.py:224: FutureWarning: errors='ignore' is deprecated and will raise in a future version. Use to_numeric without passing `errors` and catch exceptions explicitly instead
  df = df.apply(pd.to_numeric, errors="ignore")

import os

import matplotlib.pyplot as plt

from pylimer_tools.io.read_lammps_output_file import read_histogram_file

file_path = os.path.join(
    os.getcwd(),
    "../..",
    "tests/pylimer_tools/fixtures/example_vec_avg_file.out.vec-avg.txt",
)

# Read histogram data
histogram_data = read_histogram_file(file_path)

# Plot histogram for specific timestep
final_timestep = histogram_data["TimeStep"].max()
final_hist = histogram_data[histogram_data["TimeStep"] == final_timestep]

plt.bar(final_hist["value1"], final_hist["value2"])
plt.xlabel("Density")
plt.ylabel("Frequency")
plt.title(f"Density Distribution at Step {final_timestep}")
plt.show()