Similar to #17 and #32, adds a controller function to write the batch script needed to use nnp-dist, and visualisation functions for plotting the RDF and ADF data.
This has similarities to #55, but uses data from n2p2 rather than AML. This includes angular distributions, which AML does not give us, and enables more control over the cutoff radius and number of bins used to calculate RDFs/ADFs.
Features such as the error returned by AML could be added here too.
Similar to #17 and #32, adds a
controllerfunction to write the batch script needed to usennp-dist, andvisualisationfunctions for plotting the RDF and ADF data.This has similarities to #55, but uses data from n2p2 rather than AML. This includes angular distributions, which AML does not give us, and enables more control over the cutoff radius and number of bins used to calculate RDFs/ADFs.
Features such as the error returned by AML could be added here too.