Requirements

Python and Python libraries

• Python >= 3.7

• pandas

• Numpy

• PyYAML

• progress

• ase (Atomic Simulation Environment)

• cclib (Computational Chemistry Library)

• cffi

• matplotlib

• seaborn

• goodvibes

• (opt) torch, torchvision and torchani

These libraries (except opt) are installed during the initial conda-forge installation.

Other requirements

• RDKit

• Openbabel

• xTB

• CREST

RDKit and Openbabel are installed during the initial conda-forge installation.