v0.10.0

What's Changed

• Fix failure to scrape magres files with more than 100 atoms by @JordD04 in #197
• Added function to reference chemical shifts from shieldings by @JordD04 in #201
• Fixed total DOS sometimes being lower than sum of PDOS by @JordD04 in #208
• Bump deps, incl. pymatgen to >=2022 and change CI config by @ml-evs in #237
• Fix loading of GSAS scattering factors by @ml-evs in #241
• Fix for reading intermediate snapshots from fixed cell calculations by @ml-evs in #240
• Added MagresReferencer class for performing chemical shielding->chemical shift fits by @ml-evs in #104
• QoL tweaks by @ml-evs in #196
• Added CITATION.cff by @ml-evs in #191
• Only warn when species_gamma is not set at start of NMR/EFG workflow by @ml-evs in #250
• Support for Python 3.10 by @ml-evs in #251
• Improve fresnel crystal visualisations by @ml-evs in #252
• Add IUPAC ordered formulae by @ml-evs in #253
• Add minimal OPTIMADE converter and example notebook by @ml-evs in #254
• Optimising castep file reading by @ml-evs in #260
• Update CI notebooks and pre-commit by @ml-evs in #281
• More quality of life updates by @ml-evs in #280
• Enhanced linting in CI by @ml-evs in #282
• Additional ternary hull plot tweaks by @ml-evs in #289
• Light refactorinng of embarassingly old res2dict by @ml-evs in #291
• Spectral plot tweaks by @ml-evs in #292
• Elemental electrode from ternary phase diagrams + minor changes by @ml-evs in #124
• Improvements to voltage and volume plots by @ml-evs in #293
• Update dependencies by @ml-evs in #298
• Build(deps-dev): update pre-commit requirement from ~=2.17 to ~=2.20 by @dependabot in #279
• NMR workflow adjustments by @ml-evs in #297

Full Changelog: 0.9.11...0.10.0