PyThinFilm is a Python package for fully automated Molecular Dynamics simulations of thin film growth utilizing the GROMACS simulation package: www.gromacs.org. PyThinFilm is capable of setting up and performing vacuum deposition, solution evaporation, as well as thermal annealing simulations. A publication describing the method and its applications is available here: https://pubs.acs.org/doi/full/10.1021/acs.jcim.2c01334
Users are expected to have a familiarity with GROMACS and access to a GROMACS installation in path, along with an MPI implementation if parallel runs are to be performed.
Detailed documentation is available at: https://atb-uq.github.io/PyThinFilm All users are strongly encouraged to read this documentation which includes examples of performing different simulation types using PyThinFilm along with details of the meaning of the various configuration options available in the program.
PyThinFilm can be installed directly from this remote repository using pip:
pip install git+https://github.com/ATB-UQ/PyThinFilm@master
Or by cloning this repository and installing PyThinFilm from the within the source directory:
pip install .
More installation options are outlined in the documentation.