This repository houses the main AutoMech executable (bin/automech.py) and well as the high-level electronic structure and thermochemical routines and drivers.
conda ...
- run.dat
- mechanism.dat
- species.csv
- theory.dat
- models.dat
- species.dat
- active space, geom.xyz (aux)
- esdriver: carries out electronic structure tasks for requested species and theories
- thermodriver: carries out partition function calculations for requested species and models
- ktpdriver: carries out rate calculations for requested mechanism and models
- transdriver: carries out energy transfer calculations for a given mechanism
- printdriver: creates txt and csv output for requested species, modules, and theories
- sordriver:
- es
- pf
- output