Matscipy¶

This repository contains generic Python materials science tools built around the Atomic Simulation Environment (ASE).

Build status¶

Compilation/installation follows the standard distutils route:

python setup.py build
python setup.py install

If building on Mac OS X, we recommend you use the GCC toolchain

CC=gcc CXX=g++ python setup.py build

Sphinx-generated documentation for the project can be found here.

The package requires :

Optional packages :

`matscipy.angle_distribution`
`matscipy.atomic_strain`	Compute deformation gradient tensor and D^2_min measure for non-affine displacements.
`matscipy.calculators.eam`
`matscipy.contact_mechanics`
`matscipy.contact_mechanics.DMT`
`matscipy.contact_mechanics.greens_function`	Contact mechanics module.
`matscipy.contact_mechanics.Hertz`
`matscipy.contact_mechanics.JKR`
`matscipy.elasticity`
`matscipy.fracture_mechanics`
`matscipy.fracture_mechanics.clusters`
`matscipy.fracture_mechanics.crack`
`matscipy.fracture_mechanics.crackpathsel`	function coordination(r, cutoff, transition_width)
`matscipy.fracture_mechanics.energy_release`
`matscipy.fracture_mechanics.idealbrittlesolid`
`matscipy.hydrogenate`
`matscipy.io`
`matscipy.logger`	Log status to screen.
`matscipy.neighbours`
`matscipy.rings`
`matscipy.surface`