Installation

ᴍᴏʀғᴇᴜs can be installed using pip or conda and works with Python >= 3.8.

pip

$ pip install morfeus-ml

conda

$ conda install -c conda-forge morfeus-ml

Dependencies

It is recommended that dependencies are installed with conda if possible as the performance of the linear algebra backends is generally better than with pip.

In some instances, such as when using xtb, it can help to switch the BLAS implementation used by conda. On Linux or Windows, MKL often works better than OpenBLAS, and it can be used with:

conda install "libblas=*=*mkl"

Core dependencies:

• numpy

• scipy

Optional depedencies:

• dftd4

• matplotlib

• openbabel

• pymeshfix

• pyvista

• pyvistaqt

• qcengine

• rdkit

• spyrmsd

• vtk

• xtb-python