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Added yaehmop with band structure calc #339
Commits on Aug 5, 2018
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WIP: Added yaehmop with band structure calc
This is still a work in progress, but this commit adds yaehmop with band structure calculations. It runs, but several features (especially in the GUI) still need to be coded. Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Commits on Aug 6, 2018
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VTK Plot: added ability for custom ticks
This allows for both custom tick marker positions and custom tick marker labels. Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Commits on Aug 25, 2018
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Add special k point tick markers
Unfortunately, some unicode characters (such as Greek characters) do not currently work. When we add a font to VTK that can display unicode characters, we can start using the unicode gamma. Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Commits on Sep 4, 2018
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Commits on Sep 5, 2018
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Removed checkbox to display data
Data will, in the future, be save-able via a button on the plot. This makes the 'display data?' buttons obsolete. Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Commits on Sep 10, 2018
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Core Molecule: Cache the most recent space group
This can save time if a plugin wishes to attempt to use a cached space group rather than determine it algorithmically via spglib every time it is needed. This can also enable use to put space group information in the corner render window of a crystal if it is desirable. All of the information about a space group (the crystal system, international number, schoenflies symbol, hall symbol, international symbol, etc.) can be determined with just the hall number (functions to do these are in avogadro/core/spacegroups.h). Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Yaehmop band structure: Generate special k points
This commit enables special k points to be generated automatically using the space group of the crystal. It will first attempt to use the cached space group, and if that does not exist, it will attempt to use spglib to determine the space group. It seems to work in all of the standard test cases that I tried. Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Yaehmop: Show yaehmop input if user requests it
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Commits on Sep 11, 2018
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Merge branch 'make-vtkplot-more-object-oriented' of https://github.co…
…m/psavery/avogadrolibs into yaehmop-added
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VtkPlot: re-add custom tick markers for x axis
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Yaehmop: update band plot with new VtkPlot API
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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VtkPlot: added ability to set axis limits
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Yaehmop: limiting the y range now works
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Yaehmop band: stop x axis at its exact limits
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Yaehmop: turn off execution debug
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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VtkPlot: make custom tick labels func more generic
This enables the user to select the axis for the custom tick labels. Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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VtkPlot: Added ability to change line style
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Yaehmop band: added ability to plot/zero the fermi
Signed-off-by: Patrick Avery <psavery@buffalo.edu>
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Commits on May 25, 2021
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