libpyvinyl - The python APIs for Virtual Neutron and x-raY Laboratory
Summary
The python package libpyvinyl exposes the high level API for simulation codes under
the umbrella of the Virtual Neutron and x-raY Laboratory (ViNYL).
The fundamental class is the BaseCalculator and its sister class Parameters.
While Parameters is a pure state engine, i.e. it's sole purpose is to encapsulate
the physical, numerical, and computational parameters of a simulation, the BaseCalculator
exposes the interface to
- Configure a simulation (through the corresponding
Parametersinstance) - Launch the simulation run
- Collect the simulation output data and make it queriable as a class attribute
- Snapshoot a simulation by dumping the object to disk (using the
dilllibrary). - Reload a simulation run from disk and continue the run with optionally modified parameters.
The BaseCalculaton is an abstract base class, it shall not be instantiated as such.
The anticipated use is to inherit specialised Calculators from BaseCalculator and to
implement the core functionality in the derived class. In particular, this is required
for the methods responsible to launch a simulation (run()) .
As an example, we demonstrate in an accompanying notebook
how to declare a derived Calculator and implement a backengine method. The example then
shows how to run the simulation, store the results in a hdf5 file, snapshot the simulation
and reload the simulation into memory.
Acknowledgement
This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No. 823852.