pele.landscape.ConnectManager#

class pele.landscape.ConnectManager(database, strategy='random', list_len=20, clust_min=4, Emax=None, untrap_nlevels=20, verbosity=1)[source]#

class to manage which minima to try to connect

Parameters:
databasepele Database object
strategystring

define the default strategy for the connect runs. Can be one of [“random”, “combine”, “untrap”, “gmin”]

Notes

Organize which minima pairs to submit for double ended connect jobs. This class chooses between the different selection strategies. The actual strategies are implemented in separate classes.

Selection strategies:

  1. “random” : choose two minima randomly

  2. “gmin” : connect all minima to the global minimum

  3. “combine” : try to connect disconnected clusters of minima.

  4. “untrap” : try to eliminate non-physical barriers to the global minimum

Methods

get_connect_job([strategy])

return the next connect job according to the chosen strategy

untried(min1, min2)

return true if this minima pair have not been tried yet

Attributes