matscipy

Functions

`has_parameter`(name)	Test if a parameter has been provided in params.py.
`parameter`(name[, default, logger])	Read parameter from params.py control file.

matscipy.has_parameter(name)

Test if a parameter has been provided in params.py.

Parameters:: name (str) – Name of the parameter.
Returns:: value – Returns True if parameter exists.
Return type:: bool

matscipy.parameter(name, default=None, logger=<matscipy.logger.Logger object>)

Read parameter from params.py control file.

Parameters:

name (str) – Name of the parameter.
default (optional) – Default value. Will be returned if parameter is not present.

Returns:

Value of the parameter.

Return type:

value

Modules

`matscipy.angle_distribution`	Compute a bond angle distributions.
`matscipy.atomic_strain`	Compute deformation gradient tensor and D^2_min measure for non-affine displacements.
`matscipy.calculators`
`matscipy.cauchy_born`
`matscipy.cli`
`matscipy.deformation`	Tools related to homogeneously deformed volumes.
`matscipy.dislocation`	Tools for studying structure and movement of dislocations.
`matscipy.drift`
`matscipy.elasticity`	Computing elastic moduli of atomistic systems under small deformations.
`matscipy.electrochemistry`	Provides continuous 1D Poisson-Nernst-Planck system solver, sampling of discrete coordinate sets from continuum fields, steric correction for avoiding overlap of finite size species.
`matscipy.ffi`	Foreign function interface module.
`matscipy.fracture_mechanics`	Calculation of continuum linear elastic displacement fields near crack tips, including support for anisotropy in the elastic response.
`matscipy.gamma_surface`
`matscipy.hessian_finite_differences`	Deprecated module.
`matscipy.hydrogenate`
`matscipy.io`
`matscipy.logger`	Log status to screen.
`matscipy.molecules`	Classes that deal with interactions defined by connectivity.
`matscipy.neighbours`	Tools for computing and working with local topology of atomic structures.
`matscipy.numerical`	Numerical algorithms for force, stress, hessian, etc.
`matscipy.numpy_tricks`
`matscipy.opls`
`matscipy.optimize`
`matscipy.precon`	Hessian preconditioner.
`matscipy.pressurecoupling`	Classes to be used with ASE in order to perform pressure relaxation and/or sliding simulations under pressure.
`matscipy.rings`
`matscipy.socketcalc`
`matscipy.spatial_correlation_function`	Compute the spatial correlation of a given function.
`matscipy.surface`
`matscipy.surface_reconstruction`
`matscipy.utils`