update function used- should subtract the solvation energies because you lose this energy during interaction of the two SSIPs with each other, since these are defined as energy change going from "vapour" to solution.

correct error in format of matrix required. It should be a condensed matrix rather than a triangular matrix, hence the initial inconsistency between the example distances in the clustering and those returned from the calculation. Unit tests have been updated to match the real results.

created script with methods for calling the different clustering algorithms, and generated corresponding tests.

bitbucket-pipelines.yml edited online with Bitbucket update pipeline so that script is run from shell, so that pipeline fails if tests fail. https://community.atlassian.com/t5/Bitbucket-questions/How-do-i-fail-a-build-on-pipelines-if-my-tests-fail/qaq-p/344229

update generate solvent id method from filename to take suffix arguement, assumes ".csv" as default.

update method to change x axis order for solvation maps, and update axis labels for solvation curve plotting, based on changes to Datapoint labels.

update names of values after change to resultsanalysis repository, commit id: 0407cb399d84a6b22259a64ae91f589186ab5aca.

updated input data for solvation plot to match required format for matplotlib contour plot function.

update logic for selecting the orders, so they are not missed if they are not present one of the dicts.