pele.thermodynamics.get_thermodynamic_information#
- pele.thermodynamics.get_thermodynamic_information(system, database, nproc=4, recalculate=False, verbose=False)[source]#
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).