LAMMPSThermo is a lightweight class to extract and manipulate thermodynamic info from lammps log files. The goal is to make for easy averaging (via e.g., numpy) and plotting (via, e.g., matplotlib) of thermodynamic properties from LAMMPS simulations.

LAMMPSThermo is still in early development (0.x releases). The API may change unexpectedly.

LAMMPSThermo only supports a few modes of use. You can load a LAMMPS log file into the LAMMPSThermo class and then retrieve properties.

import lammps_thermo
# Create the LAMMPSThermo object
thermo = lammps_thermo.load("example.log")
# Extract the volume data (assuming it exists in the log file)
volume = thermo.prop("Volume")

The prop method will return a numpy array of with the requested property. You can also specify multiple properties at once.

data = thermo.prop(["Step", "Volume"])

If Step or Time data exist in the log file, you can request only certain time/step bounds:

volume = thermo.prop("Volume", time_start=1000.0, time_end=10000.0)
volume = thermo.prop("Volume", step_start=1000, step_end=10000)

Installation from source is currently the only option. You can use conda to get the requirements.

git clone [email protected]:rsdefever/lammps_thermo
cd lammps_thermo
conda create --name lt --file requirements.txt
conda activate lt
pip install .