PyTASER - 2.3.1

• 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

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 11 months ago

PyTASER - 2.3.0

• 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).

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] about 2 years ago

PyTASER - 2.2.0

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

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - 2.1.4

• Addition of MAPI example outputs download instructions to DFT example by @youngwonwoo.
• Update to from_dict() method for Tas objects by @kavanase & @LucasGVerga

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - mapi_example

Scientific Software - Peer-reviewed - Python
Published by youngwonwoo over 2 years ago

PyTASER - 2.1.3

• Change of np.arange to np.linspace to avoid e_grid arrays with sizes different from NEDOS. (see the warning on numpy.arange documentation)

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - 2.1.2

• Remove broken links from docs

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - 2.1.1

• Remove broken link from docs

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - 2.1.0

• Add bg option to TASGenerator.from_vasp_outputs() to allow scissor shifting of the bandgap to match experiment.
• Implement vectorised band filtering functions, massive speedup in processing times.
• Implement memory sharing for large arrays within multiprocessing.

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - 2.0.1

• Minor documentation and website updates.

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - 2.0.0

• Reduce the sum over band transitions to the energy mesh (min(-6, -energymax), max(6, energymax)) to make parsing of VASP optics more efficient.
• Switch to semantic versioning.

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - v23.6.3

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

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - 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.

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - 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 = "jdosdiff", "tasabsorption_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...

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] over 2 years ago

PyTASER - Initial release

Scientific Software - Peer-reviewed - Python
Published by savya10 over 2 years ago