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Vibrational spectra plot #1429

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merged 10 commits into from
Dec 14, 2023
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@ghutchis ghutchis commented Oct 30, 2023

  • Needs spectral broadening
  • Needs to be general for other spectra
  • ChartDialog needs more methods

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- Needs spectral broadening
- Needs to be general for other spectra
- ChartDialog needs more methods

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
@ghutchis ghutchis changed the title Initial vibrational spectra plot WIP Vibrational spectra plot Oct 30, 2023
@ghutchis ghutchis added the enhancement feature changes / API changes label Oct 30, 2023
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CaffeineSpectra

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ghutchis commented Oct 30, 2023

  • Set font size
  • Set axis / background / plot color
  • Set tick spacing
  • Set min / max on axes
  • Save image
  • Save data (e.g., with broadening) as CSV
  • Reset axes (e.g., double-click and button) if you drag the plot around

For vibration - set scale (e.g., 0.97 frequency shift)

@ghutchis ghutchis linked an issue Oct 30, 2023 that may be closed by this pull request
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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CaffeineIR

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Some things (e.g., CodeQL) are failing because VTK is optional - the chart should be put into separate compiles when VTK is turned on.

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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

…r-spectra-plot

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
@ghutchis ghutchis changed the title WIP Vibrational spectra plot Vibrational spectra plot Dec 14, 2023
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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avo-bot commented Dec 14, 2023

This pull request has been mentioned on Avogadro Discussion. There might be relevant details there:

https://discuss.avogadro.cc/t/december-2023-live-updates/5051/1

@ghutchis ghutchis mentioned this pull request Dec 14, 2023
9 tasks
@ghutchis ghutchis linked an issue Dec 14, 2023 that may be closed by this pull request
9 tasks
@ghutchis ghutchis merged commit ca60398 into OpenChemistry:master Dec 14, 2023
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@ghutchis ghutchis deleted the ir-spectra-plot branch December 14, 2023 22:37
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Here are the build results
Avogadro2.AppImage
macOS.dmg
Win64.exe
Artifacts will only be retained for 90 days.

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Return of the Spectra Plot Port spectra extension from Avo1
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