- Mar 24, 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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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
write.
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- Mar 22, 2018
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M.D. Driver authored
mixture. Add option to API to check to see if total concentration of phases in mixtures read in should be calculated.
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M.D. Driver authored
fix implementation of getting mole fraction by molecule.
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M.D. Driver authored
methods for this.
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M.D. Driver authored
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M.D. Driver authored
TotalConcentrationCalculator and TotalConcentrationMatcher to take the interface as input for methods instead of a PhaseSolvent.
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M.D. Driver authored
like objects. This is to be used when wanting to calculate the total concentrations of molecules, in either solvents, or for a full phase.
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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
to make sure there are enough points on the surface. This is to deal with issue 25. It also checks when finding SSIPs if it is expecting to find SSIPs before calculating them.
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- Mar 16, 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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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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- Mar 06, 2018
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M.D. Driver authored
line, based on change to format during cube file creation.
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- Feb 22, 2018
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M.D. Driver authored
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- Feb 21, 2018
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M.D. Driver authored
temperatures for water, using volume from Gaussian.
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- Feb 19, 2018
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M.D. Driver authored
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- Feb 18, 2018
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M.D. Driver authored
gas constant, so it is in kJ/K/mol.
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M.D. Driver authored
constant.
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M.D. Driver authored
Gas constant so it is now in kJ K^-1 mol^-1.
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- Feb 16, 2018
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M.D. Driver authored
version 3.1.1 being brought over (correct units in temperature dependence calculation).
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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
exponential term- input energies are in kJ/mol, but R*T is in J/mol, so conversion factor is required. This has meant that the spacing between points in the spline has decreased so it is now 0.5.
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- Feb 15, 2018
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M.D. Driver authored
Also use actual interaction energies rather than absolute values.
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