- Apr 04, 2018
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M.D. Driver authored
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M.D. Driver authored
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- Mar 26, 2018
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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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- Mar 25, 2018
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M.D. Driver authored
created methods for solvation energy extraction, and set up test case, but tests need to be implemented.
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- Mar 20, 2018
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M.D. Driver authored
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M.D. Driver authored
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- Mar 19, 2018
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M.D. Driver authored
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M.D. Driver authored
update to make use of validation of XML, and also rename of methods to make clear the existing functions operate on binding energies.
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- Sep 17, 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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- Aug 18, 2017
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M.D. Driver authored
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- Aug 17, 2017
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M.D. Driver authored
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- Aug 14, 2017
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M.D. Driver authored
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- Aug 13, 2017
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M.D. Driver authored
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- Aug 12, 2017
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M.D. Driver authored
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M.D. Driver authored
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- Aug 11, 2017
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M.D. Driver authored
add logic to deal with reading in of files where the fitting is split over the positive and negative regimes.
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M.D. Driver authored
added finctionality to deal with the passing of floats as x_values to the function, so it mimics the numpy.polynomial.polynomial.polyval signature.
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- Aug 10, 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
created script for evaluating the value based on the polynomial coefficients, including if different parts of the data are fitted with different coefficents.
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M.D. Driver authored
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M.D. Driver authored
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- Aug 09, 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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M.D. Driver authored
added updates to the polynomial data format, so when fitting is done to the positive and negative regions separately, then this can be writtenout to file. Made changes to reader to maintain back compatability with current data representation.
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- Aug 08, 2017
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M.D. Driver authored
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M.D. Driver authored
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- Aug 04, 2017
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M.D. Driver authored
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- Aug 03, 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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- Aug 02, 2017
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M.D. Driver authored
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M.D. Driver authored
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