Installation

Installing the ChemFit package

It’s on PyPI, so just do

pip install chemfit

For the additional MPI dependency (see Running with MPI) use

pip install chemfit[mpi]

To install the latest development version, instead, use

pip install git+https://github.com/MSallermann/ChemFit.git

Warning

The pip install does not install the SCME 2.0 code for you.

Note

Even without the SCME code, you can still use everything this package provides, except the scme_factories module.

Installing the SCME 2.0 code

To use this package with the SCME code, you need a working installation of the SCME 2.0 code, which is presently hosted in a private GitLab repository (at some point it will become public).

Note

In practice, this means that the following import must succeed in the environment in which ChemFit is installed

import pyscme # must succeed in order to use chemfit.scme_factories

Further, a recent enough version must be installed.