- Jul 29, 2017
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M.D. Driver authored
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M.D. Driver authored
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- Jul 28, 2017
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M.D. Driver authored
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M.D. Driver authored
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
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
update generate solvent id method from filename to take suffix arguement, assumes ".csv" as default.
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M.D. Driver authored
update method to change x axis order for solvation maps, and update axis labels for solvation curve plotting, based on changes to Datapoint labels.
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- Jul 27, 2017
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M.D. Driver authored
update names of values after change to resultsanalysis repository, commit id: 0407cb399d84a6b22259a64ae91f589186ab5aca.
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M.D. Driver authored
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- Jul 26, 2017
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M.D. Driver authored
updated input data for solvation plot to match required format for matplotlib contour plot function.
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M.D. Driver authored
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M.D. Driver authored
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- Jul 25, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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- Jul 24, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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- Jul 23, 2017
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M.D. Driver authored
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M.D. Driver authored
update logic for selecting the orders, so they are not missed if they are not present one of the dicts.
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M.D. Driver authored
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- Jul 22, 2017
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M.D. Driver authored
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M.D. Driver authored
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- Jul 21, 2017
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M.D. Driver authored
create script for generating plots of the solvation curves, and also output the polynomial fits. Also added unit tests.
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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- Jul 20, 2017
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M.D. Driver authored
created script with methods for generating solvation maps (contour plots) from information read in from files. Added tests for methods that do no produce a plot.
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M.D. Driver authored
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M.D. Driver authored
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