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
- 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).