Forcefields should not be a top level package name. The actual functionality provided is more like "molecular geometry optimisation", for which forcefields(/molecular mechanics) are just one technique. We should rename the package to something more general.
Perhaps geometry_optimisation, then molecular_mechanics as a sub package?
Forcefields should not be a top level package name. The actual functionality provided is more like "molecular geometry optimisation", for which forcefields(/molecular mechanics) are just one technique. We should rename the package to something more general.
Perhaps
geometry_optimisation, thenmolecular_mechanicsas a sub package?