- Feb 28, 2024
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Matthew Louis authored
Moved filtering into _get_phase_regions function (where it belongs), and have, for the moment, removed the ConvexHull-based filtering. Also, if alpha is too large, can get disjoint boundaries for a phase region (which isn't inherently an issue) but it can result in ugly overlapping in the plot. So, to avoid this, we make three attempts to remove intersections (leaving us with a solid region) by reducing alpha, and if we fail, we take the disjoint plot. This issue is only really prevelant for systems like LiCl-KCl
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Matthew Louis authored
Added boundary plotting with alphashapes instead of ConvexHulls, which allow for convex boundaries to be properly captured. For the alpha parameter to be adequately calculated, though, ntsteps and nxsteps must be given as input
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- Feb 27, 2024
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Matthew Louis authored
Added solubility calculation to pseudoBinaryPhaseDiagram class and optimization notebook Example 4 is working
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Matthew Louis authored
No need to copy the original points array, there is no case in which we will use the original points array over the filtered points array. If there is an error when filtering, it is generally becasue there is a problem with the region (i.e. that it consists of mostly/only extraneous points) and so we exclude it from the plot anyways. Doing this allows us to save memory, albeit not that much. Also Fixed break statement in a for loop that can lead to the max(fractional_area_decreases, ...) being undefined, particularly if the exception occurs on the first boundary vertex
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Matthew Louis authored
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- Feb 25, 2024
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Matthew Louis authored
Added additional checks for hulls that may be coplanar, or otherwise problemmatic, and some other minor improvements
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- Feb 24, 2024
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Matthew Louis authored
Fully implemented plotting with filtering. The results are okay, but nowhere near as nice as the built-in plots. Also, the compositions appearing on the x-axis corresponding to the phase boundaries seem to be shifted by a constant factor from the reference - need to look at this further
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Matthew Louis authored
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Matthew Louis authored
Working prototype of binary phase diagram plotting tool. Have NOT tested it for 4 dimensional plane yet, just trying to recreate phase diagram of LiCl-PuCl3
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Matthew Louis authored
Added a function to pseudoBinaryDiagram class that gets all of the phase regions and all of the temperature composition points associated with a given phase region. Also added supporting functionality to thermoOut class.
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- Feb 23, 2024
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Matthew Louis authored
Added utility function for converting from element fractions to endmember fractions for a pseudo binary system. This code can probably be simplified significantly
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Matthew Louis authored
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- Feb 22, 2024
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Matthew Louis authored
Added ability to skip states which are missing data. Still not sure how these states arise - perhaps there's something incorrect with the calculation parameters. Also added annoying python .pyc binaries to the gitignore
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- Feb 21, 2024
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Matthew Louis authored
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Matthew Louis authored
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Matthew Louis authored
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Matthew Louis authored
Removed normalization, it is more convenient to do this on the caller side so that the proper mass labels can be created first
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Matthew Louis authored
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Matthew Louis authored
Added a phase inclusion tolerance, i.e. for below this tolerance, the phase fraction will be set to zero. The value was set to be the same as that in pseudoBinaryPhaseDiagramFunctions.py
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Matthew Louis authored
Must specify fuzzy stochiometry when generating input script, not when running it, as there is no such argument
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Matthew Louis authored
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Matthew Louis authored
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