Lets get a robust signac-rdf function/script

[chrisjonesBSU]

Now that we have the uncorrelated RDF function mostly working, lets create a python file, or a function or set of functions that can calculate the RDF on an entire signac workspace, or a subset of the workspace.

Maybe its one function that calculates and saves the data to a text file, then another that can plot the resulting text files

Some ideas:

• Function that takes a state point dictionary and that can be used by signac to filter the workspace

• We should be able to specify atom types to be used in the RDF calculation

• Save the rdf results to a text file in each workspace dir

• Function that can quickly generate a comparison plot of RDFs. Maybe we specify a constant (e.g. density value), then specify the range of another variable (e.g. temperature)

Once we have working examples in notebooks lets move the code over to a .py file as well so we can import and use the functions in other python files.

Once we have a working example we can also look at implementing it in a signac-flow post processing work flow.