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Tested on Python 3.10.0 and LAMMPS 22Jul2025. List of packages:

Package                Version
---------------------- ---------
lammps                 2025.7.22
numpy                  1.26.4
ovito                  3.11.1
packaging              26.3
pip                    26.2.1
PySide6                6.7.3
setuptools             84.0.0
shiboken6              6.7.3
traits                 7.1.0
WarrenCowleyParameters 3.0.1
wheel                  0.48.0

Ovito is installed after creating a mamba venv with the desired Python version:

mamba env create -n kmc python=3.10.0

activating it:

mamba activate kmc

and running:

mamba install --strict-channel-priority -c https://conda.ovito.org -c conda-forge ovito=3.11.1

Other packages you may want to install:

matplotlib
mpi4py
ase
scipy
cython

I suggest using pip to install additional packages.

TODO

  • Include a fix to compute the MSD of PVD atoms (not sure if it's correct or useful)

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MD simulations of coating and surface diffusion of metals and metal alloys

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