Change log#

v23.6.3#

  • Remake PyTASER MP example workflow

  • Update PyPI releasing workflow

  • Update minor MPRester API issue

v23.6.2#

  • 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#

  • 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…