pele.thermodynamics.get_thermodynamic_information

pele.thermodynamics.get_thermodynamic_information(system, database, nproc=4, recalculate=False, verbose=False)

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

Parameters :

system : pele System class

database : a Database object

nproc : number 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).