compechem.engines sub-module

The engine sub-module contains the wrappers to those software capable of running numerical calculations on System object computing or updating their properties.

• compechem.engines.xtb

• compechem.engines.orca

• compechem.engines.dftbplus

compechem.wrappers sub-module

The wrappers sub-module contains all the other wrappers capable of running other types of operations.

• compechem.wrappers.crest

• compechem.wrappers.packmol