Spectral plotting improvements #94
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… rather than element colors
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@@ Coverage Diff @@
## master #94 +/- ##
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- Coverage 75.83% 75.78% -0.06%
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Files 90 90
Lines 12229 12271 +42
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+ Hits 9274 9299 +25
- Misses 2955 2972 +17
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ml-evs
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Aug 10, 2020
- 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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Closes #93 and #92.
Summary of changes:
--projector_coloursoverridedos_plotanddispersion_plotfunctions more API friendly, and added hacky example notebookBS_*keywords asSPECTRAL_*equivalents from cell files