pySNOW (a Python Suite for the NanO-World), is written in the Python programming language with the aim of providing a user friendly integrated set of tools for the analysis of atomic configurations originating from Molecular Dynamics and other atomistic simulations.
It is developed following a list of principles - namely ease of use, ease of modification, independence (from many complex packages), and integrability (with other simulation and analysis codes).
The package supports data import, preprocessing, and analysis through dedicated routines, ultimately enabling the extraction of relevant structural and physical properties.
A schematic representation of the pySNOW workflow.
The documentation is available here: documentation.
Snow can be installed in a python environment with pip. Please follow our installation tutorial.
System requirements should be light - many analyses run well on a laptop computer. PySNOW is a python library - the only software requirements are
python>=3.9
numpy
scipy
Some optional dependencies are: pytest for testing, tqdm for visualizing progress in looped calculations. PySNOW is also proficuously coupled with the I/O modules of packages such as ase, which offers a plethora of formats to read data from - this data can be then directly analyzed with pySNOW.
We recommend running tests to check everything is working properly after installing pySNOW. A few automated tests can be done using the pytest package (an extra, optional dependence):
pip install pytest
cd tests
pytest
To cite pySNOW you can refer to the following DOI:
