Metadata-Version: 2.1
Name: cmdtools
Version: 1.0.1
Summary: A collection of tools relating to transfer operators
Home-page: https://github.com/zib-cmd/cmdtools
Author: Alexander Sikorski
Author-email: sikorski@zib.de
License: UNKNOWN
Description: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/zib-cmd/cmdtools/HEAD?filepath=examples)
        [![Documentation Status](https://readthedocs.org/projects/cmdtools/badge/?version=latest)](https://cmdtools.readthedocs.io/en/latest/?badge=latest)
        
        # cmdtools
        
        This Python library implements a suite of tools used and/or developed in the [Computational Molecular Design](https://www.zib.de/numeric/cmd) group of the Zuse Institute Berlin.
        
        
        ## Installation
        
        Install with `pip install cmdtools`
            (If you want to use the SLEPc library for sparse Schur decompositions install cmdtools with the extra slepc, i.e. `pip install "cmdtools[slepc]"`)
        
        ## Contents
        *  `pcca`: An implementation of (generalized) PCCA⁺ using the Schur decomposition
        *  `ajc`: A sparse implementation of the augmented jump chain
        *  `diffusionmaps`: Diffusionmaps with sparse support and out of sample extensions
        *  `galerkin`: Trajectory based estimation of the transfer operator using a Galerkin projection onto Gaussian RBFs
        *  `gillespie`: Trajectory simulation from a generator
        *  `newton_generator`: Multi-step estimation of the generator via the Newton polynomial
        *  `picking_algorithm`: Given a set of datapoints, pick n points such that they are distributed as evenly / equidistant as possible
        *  `sqra`: The Square Root approximation, estimating the generator for the diffusion in a given potential
        *  `voronoi`: Voronoi clustering of trajectories and estimation of the transfer operator with different metrics and center strategies.
        *  `diffusion`: A collection of dynamical systems (So far the double- and triple-well)
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
Provides-Extra: slepc
Provides-Extra: tests
