pele.thermodynamics._utils

Module source

routines for computing thermodynamic information

class pele.thermodynamics._utils.GetThermodynamicInfoParallel

Source

class GetThermodynamicInfoParallel:

a class to compute thermodynamic information in parallel

Parameters:

systempele system object

databasepele database

thermodynamic information will be calculated for all minima in the database that don’t already have the data

verbosebool

specify verbosity

only_minimabool

if True the transition state free energy will not be computed

GetThermodynamicInfoParallel.finish()

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def finish(self):

kill the workers cleanly

GetThermodynamicInfoParallel.start()

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def start(self):

start the computations

this should be called after __init__

pele.thermodynamics._utils.get_thermodynamic_information()

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def get_thermodynamic_information(
    system, database, nproc=4, recalculate=False, verbose=False
):

compute thermodynamic information for all minima and transition states in a database

Parameters:

systempele System class

databasea Database object

nprocnumber of processors to use

Notes

The information that is computed is the point group order (m.pgorder) and the log product of the squared normal mode frequencies (m.fvib).