The base class
Package is the library core, it provides the general scaffold to call a quantum code.
On top of this infrastructure it has been created several subclasses that contain the specific details for each quantum code.
The available interfaces to quantum codes are:
This class must not be call directly, instead the correspoding class for the quantum package should be called or in case that there is not an interface to your quantum code, you can make a new subclass that implement the following method:
run_job– This methods takes a
Settingsobject a molecule and call a function to create the input automatically and takes cares of the bookkeeping associated with creating new folders, calling the package and retrieving and Object-result.
Instead of implementing all the runners and the bookkeeping functions ourselves, we use the plams library.
For example to carry out a simulation using ADF we call plams as follows:
>>> from scm import plams >>> mol = plams.Molecule(...) >>> adf_settings = plams.Settings(...) >>> result = plams.ADFJob(molecule=mol, settings=adf_settings).run()