Matscipy

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

Build status

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

If you have a recent version of gcc you may also need to set

CFLAGS="-std=c99"

Documentation

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

Dependencies

The package requires :

Optional packages :

Funding

matscipy was partially funded by the Deutsch Forschungsgemeinschaft (project 258153560).

Contents

matscipy.angle_distribution

matscipy.atomic_strain

Compute deformation gradient tensor and D^2_min measure for non-affine displacements.

matscipy.calculators

matscipy.calculators.eam

Implements the Embedded Atom Method

matscipy.calculators.pair_potential

matscipy.calculators.mcfm

matscipy.calculators.supercell_calculator

Run calculation on a supercell of the atomic structure.

matscipy.calculators.manybody

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

Indices and tables