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Added yaehmop with band structure calc #339

Merged
merged 19 commits into from
May 25, 2021

Commits on Aug 5, 2018

  1. 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>
    psavery committed Aug 5, 2018
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Commits on Aug 6, 2018

  1. 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>
    psavery committed Aug 6, 2018
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Commits on Aug 25, 2018

  1. 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>
    psavery committed Aug 25, 2018
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Commits on Sep 4, 2018

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Commits on Sep 5, 2018

  1. 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>
    psavery committed Sep 5, 2018
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Commits on Sep 10, 2018

  1. 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>
    psavery committed Sep 10, 2018
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  2. 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>
    psavery committed Sep 10, 2018
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  3. Yaehmop: Show yaehmop input if user requests it

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 10, 2018
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Commits on Sep 11, 2018

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  2. VtkPlot: re-add custom tick markers for x axis

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 11, 2018
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  3. Yaehmop: update band plot with new VtkPlot API

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 11, 2018
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  4. VtkPlot: added ability to set axis limits

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 11, 2018
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  5. Yaehmop: limiting the y range now works

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 11, 2018
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  6. Yaehmop band: stop x axis at its exact limits

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 11, 2018
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  7. Yaehmop: turn off execution debug

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 11, 2018
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  8. 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>
    psavery committed Sep 11, 2018
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  9. VtkPlot: Added ability to change line style

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 11, 2018
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  10. Yaehmop band: added ability to plot/zero the fermi

    Signed-off-by: Patrick Avery <psavery@buffalo.edu>
    psavery committed Sep 11, 2018
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Commits on May 25, 2021

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