Releases: WMD-group/PyTASER
Releases · WMD-group/PyTASER
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 tojson
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 toplt.legend()
etc. - Add the
from_vasp_outputs()
class method forTASGenerator()
to directly generate fromVASP
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
andconc
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
v1.0.0 Initial Release