ml-evs/matador: v0.9.8

v0.9.8 (#101)

• Improvements to PDIS functionality (#94).

  • Rasterized scatter points for more efficient exporting and fewer graphical artifacts
  • Made underlying :func:matador.plotting.spectral_plotting.dos_plot and :func:matador.plotting.spectral_plotting.dispersion_plot more API friendly, and added example notebook.
  • Fixed bug in cell scraping for old BS_* style keywords.

• Improvements to magres functionality, including scraping of units (#90)

• Example notebooks that do not need external data/databases are now run as part of CI (#91).

• New workflow for NMR calculations and refactoring of old workflows (#96).

  • New workflow performs relaxation and high-quality SCF before NMR calculation.
  • Old workflows refactored and improved to enforce certain required parameters for e.g. checkpointing.
  • Enabled phonon workflow for CASTEP PHONON+EFIELD task.
  • Made file scrapers less dependent on file type.

• Updated CASTEP parameter list to 20.1 (#97).

• Tweaked spectral plotting defaults, including --colours flag to dispersion script (#98).