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ml-evs/matador: v0.9.8

Matthew Evans

Supervisor(s)
Andrew Morris

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).
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