Getting Started

Prerequisites

Installation of PyThinFilm requires Python 3.6 or later, Setuptools 30.3.0 or later, and a PEP 517-compatible front end such as pip 19.0 or later.

GROMACS 2020 or later must also be installed in order to run simulations using PyThinFilm. If OMP, MPI, or CUDA versions of GROMACS are desired to be used with PyThinFilm, these must also be installed.

Path Requirements

By default, PyThinFilm expects the gmx executables will be located in path. To test if this is the case, try the following command:

gmx --version

If this command executes successfully, your path is set up properly for running pytf using default settings on a single CPU thread.

Warning

The examples listed in Examples & Helpful Tips will not run correctly without these executables in path. If you need to change the names of these executables, reference List of Configuration Options for instructions on how to do this.

Installation

Using pip

PyThinFilm can be installed using pip by executing the following command:

pip install git+https://github.com/ATB-UQ/PyThinFilm.git

From Source

Alternatively, PyThinFilm can be installed from source using the following commands:

git clone https://github.com/ATB-UQ/PyThinFilm.git
python setup.py install

For Development

Users wishing to modify or extend PyThinFilm can install the package in editable mode by first cloning the repository and entering into the PyThinFilm directory:

git clone https://github.com/ATB-UQ/PyThinFilm.git
cd PyThinFilm

And then installing the package in editable mode using either pip:

pip install -e .

Or directly using Python:

python setup.py develop

Testing PyThinFilm

After selecting an installation method, verify that PyThinFilm has successfully installed by executing the following command:

pytf --help