Generic Python Materials Science tools
Project description
Matscipy is a generic materials science toolbox built around the Atomic Simulation Environment (ASE). It provides useful routines for:
Plasticity and dislocations
Fracture mechanics
Electro-chemistry
Tribology
Elastic properties
In addition to domain-specific routines, it also implements a set of general-purpose, low-level utilies:
Efficient neighbour lists
Atomic strain
Ring analysis
Correlation functions
Second order potential derivatives
Quick start
Matscipy can be installed on Windows, Linux and x86 macos with:
python3 -m pip install matscipy
To get the latest version directly (requires a working compiler):
python3 -m pip install git+https://github.com/libAtoms/matscipy.git
Compiled up-to-date wheels for Windows, Linux and x86 macos can be found here.
Documentation
Sphinx-generated documentation for the project can be found here. Since Matscipy is built on top of ASE’s Atoms and Calculator objects, ASE’s documentation is a good complement to Matscipy’s.
Seeking help
Issues can be used to ask questions about Matscipy.
Contributing
Contributions, in the form of bug reports, improvement suggestions, documentation or pull requests, are welcome.
Running tests
To run the tests locally, from Matscipy’s root directory:
python3 -m pip install .[test] # installs matscipy + test dependencies cd tests/ python3 -m pytest .
Dependencies
The package requires:
numpy - http://www.numpy.org/
scipy - http://www.scipy.org/
Optional packages:
quippy - http://www.github.com/libAtoms/QUIP
atomistica - https://www.github.com/Atomistica/atomistica
chemview - https://github.com/gabrielelanaro/chemview
Funding
matscipy was partially funded by the Deutsch Forschungsgemeinschaft (project 258153560) and by the Engineering and Physical Sciences Research Council (grants EP/P002188/1, EP/R012474/1 and EP/R043612/1).
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