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Releases: HenriqueCSJ/ORCASpectrumPlot

v1.1.0

08 Nov 20:35
@HenriqueCSJ HenriqueCSJ
v1.1.0
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This small release allows you to show the FC and HT intensities alongside the Total and FWHM plots.

"Save Data" will export the FC and HT plots too.

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v1.0.0

06 Nov 15:10
@HenriqueCSJ HenriqueCSJ
v1.0.0
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v1.0.0

We're excited to announce the first release of ORCASpectrumPlot, a user-friendly tool designed to visualize and analyze spectral data from ORCA quantum chemistry software. This initial version provides a smooth interface built with Tkinter to load, display, and manipulate .spectrum files.

Features include:

  • Loading and plotting spectrum data from .spectrum files.
  • Interactive sliders for Full Width at Half Maximum (FWHM) adjustments, energy shift, and maximum energy range.
  • Gaussian convolution to simulate instrumental broadening.
  • Export functionality to save the convolved spectrum.

This release has been thoroughly tested to ensure reliability and ease of use for researchers and students in the field of computational chemistry. We encourage you to download and explore the capabilities of ORCASpectrumPlot, and we welcome your feedback for future improvements.

For more details and usage instructions, please refer to the documentation provided in the README.

Thank you for trying out ORCASpectrumPlot!

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