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.