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Releases: WMD-group/PyTASER

v23.6.3

14 Jun 17:27
4f2cf29
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  • Remake PyTASER MP example workflow
  • Update PyPI releasing workflow
  • Update minor MPRester API issue

v23.6.2

09 Jun 17:14
90af769
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  • Add multiprocessing functionality to dramatically speed up parsing of large kpoint sets / large numbers of
    electronic bands, and add example notebook and HPC script for this.

v23.6.1

02 Jun 14:37
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  • Add functionality to parse orbital derivatives from VASP optics calculations, to incorporate oscillator strengths
    in the prediction of TAS spectra.
  • Add functionality to save and load Tas objects to json file, to save time on re-analysing later on.
  • Update plotting to avoid overlapping lines, ensure colour-consistency when the number of transitions changes,
    remove redundant transitions from the legend, pass kwargs to plt.legend() etc.
  • Add the from_vasp_outputs() class method for TASGenerator() to directly generate from VASP outputs (streamlines
    this process).
  • Add yaxis = "jdos_diff", "tas_absorption_only" and "alpha" plotting options.
  • Add tests and examples for all the above changes.
  • temp and conc are passed through from the initial user specification, to avoid confusion if changing later in
    plotting functions and expecting TAS to be re-calculated.
  • General clean-up, avoidance of unnecessary warnings, addition of error catches, docstrings expansion...

Initial release

02 Jun 11:49
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v1.0.0

Initial Release