Landscape Exploration (pele.landscape)

This module implements routines for exploring the energy landscape. This primarily consists of using DoubleEndedConnect to find connected pathways of minimum -> transition state -> minimum between two minima.

Connect manager

The connect manager is a tool to organize which minima from a database are selected for double ended connect jobs.

ConnectManager(database[, strategy, ...]) class to manage which minima to try to connect

Other utilities

TSGraph(database[, minima, no_edges]) Wrapper to represent a database object as a graph
database2graph(db[, Emax]) make a networkx graph from a database
smoothPath(path, mindist[, density, ...]) return a smooth (interpolated) path

Core Routines

These are some core routines used by this module. The user probably won’t need to call them, but will want to know about them. Parameters for these routines can be changed by passing dictionaries to DoubleEndedConnect.

LocalConnect(pot, mindist[, tsSearchParams, ...]) a class to do a single local connect run, i.e. NEB + transition state search

More core routines can be found in the documentation for the transition_states module