Tool Toad

Installation

# clone repository
pip install .

Note

Several function utilize xTB and CREST which can be installed using conda install -c conda-forge xtb crest Furthermore, ORCA is required for some routines and must be installed manually. The path to the ORCA executable and Open MPI directory must be set as environmental variables ORCA_EXE and OPEN_MPI_DIR, see here.

Examples

Check the recipes for example use cases.