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Published December 10, 2019 | Version 0.2.0
Software Open

SpectroscPy: The Python Package for Vibrational Spectroscopy

Creators

  • 1. UiT - The Arctic University of Norway
  • 2. UNISTRA
  • 3. University of Oslo - UiO

Description

SpectroscPy is a Python script package designed to post  process outputs containing response tensors from OpenRSP/LSDalton response property calculations and determine the desired spectroscopic properties.  As of August 2019, it works for vibrational properties, specifically IR and Raman, but can be easily extended to other types of spectroscopies.  It should also be a small task to link it to other program packages.

Please do not use versions 2 or 3, new semantic versioning starts at 0.0.0.

 

Project is hosted on GitLab (https://gitlab.com/kdu002/SpectroscPy).

Notes

Through project granted by The Research Council of Norway, projects 262695, 250743 and 274918.

Files

SpectroscPy-release-0.2.0.zip

Files (4.7 MB)

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