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ICOHP vs bond length plotter #137

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merged 11 commits into from
Sep 6, 2023
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naik-aakash
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@naik-aakash naik-aakash commented Aug 21, 2023

Changes

  1. Added an IcohpPlotter class to generate icohp vs bond-length plots from icohplist object
  2. Added tests to verify labels of generated plots
  • Integrate to cli and add corresponding tests

Closes #133

@naik-aakash
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naik-aakash commented Aug 21, 2023

Hi, here are the example plots obtained from the IcohpPlotter class

ICOBI vs bond lengths

icobi_bl

ICOOP vs bond lengths

icoop_bl

ICOHP vs bond lengths

icohp_bl

The style sheet used can also be changed (At present, the default is lobsterpy style sheet), and marker size and styles can also be modified as per need.

@naik-aakash naik-aakash changed the title WIP [ICOHP vs bond length plotter] ICOHP vs bond length plotter Aug 31, 2023
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Hi @JaGeo, I could not figure out how to retrieve and test data in matplotlib scatter plots. But all other things are tested.

@naik-aakash
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Hi @ajjackson , is there any way to test the data in matplotlib scatter plot? I could not figure it out. It would be great if you can help me with this 😄

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JaGeo commented Aug 31, 2023

Does this maybe help? https://stackoverflow.com/questions/33336343/recover-data-from-matplotlib-scatter-plot

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Does this maybe help? https://stackoverflow.com/questions/33336343/recover-data-from-matplotlib-scatter-plot

Thanks @JaGeo! I will try this out

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Beat me to it! The data has to be in there somewhere, but it's not always easy to figure out the object heirarchy in a given Matplotlib plot...

@naik-aakash
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Hi @JaGeo and @ajjackson , I managed to get the plot data from figure object and have updated tests now. So this PR is also ready for review 😄

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@naik-aakash I have made the changes myself and will merge now!

@JaGeo JaGeo merged commit 50ae78d into JaGeo:main Sep 6, 2023
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@naik-aakash I have made the changes myself and will merge now!

Thanks @JaGeo ! 😄

@naik-aakash naik-aakash deleted the icohp_vs_bond_lengths branch October 28, 2023 14:46
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Simple ICOHP vs. Bond length plots
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