Pytaser

Latest version: v2.3.1

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23.6.3

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- Remake PyTASER MP example workflow
- Update PyPI releasing workflow
- Update minor MPRester API issue

23.6.2

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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.

23.6.1

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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...

2.3.1

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- Update ``ISMEAR`` handling (allows ``ISMEAR = -5`` results to be parsed and plotted)
- Plotting updates (`transition_cutoff`, x-max handling)
- Cleanup of GitHub Actions (update to supported workflow versions).
- Some code cleanup

2.3.0

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- Updates to plotting (cleaner plots and titles to include scientific notation)
- Updated documentation and tutorial workflows (according to JOSS review `suggestions <https://github.com/openjournals/joss-reviews/issues/5999>`_ ).
- Add GH Actions linting workflow
- Update installation and setup instructions (remove redundant setup.py issues).

2.2.0

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- Initial version of differential absorption spectra (DAS) functionality from LucasGVerga.
- Updates to GitHub Actions tests (now tests macos, ubuntu and windows).

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