v0.10.2

What's Changed

• Scrape constrained and normal forces separately from CASTEP files by @JordD04 in #315
• Refresh some dependencies for the 21st century by @ml-evs in #328

Full Changelog: v0.10.1...v0.10.2

v0.10.1

What's Changed

• Fix flake8 URL in pre-commit CI by @ml-evs in #307
• Support continuation and magres_restart in magres workflows by @harpaf13 in #306
• Scrape magres EFG into Site objects by @harpaf13 in #308
• Scrape constrained and normal stress tensors separately from CASTEP files by @JordD04 in #312
• v0.10.1 release prep by @ml-evs in #313

Full Changelog: 0.10.0...v0.10.1

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

v0.9.11

• Minor change: allow specification of arbitrary strings for CASTEP pseudopotential libraries (#156).
• Bug fix: standardize_cell script failing to use default symmetry tolerance value (#157).
• Bug fix: scraping of .cif files with single atoms and no symmetries (#173)
• Bug fix: scraping of Hubbard U values from .castep files, and associated bugs when performing relaxations with Hubbard U (#180)
• Dependency updates and Python 3.6 deprecation warning (#158, #181)

v0.9.10

• Windows compatibility changes (#149)
• Dependency updates (#146, #148, #149)

v0.9.9

0.9.9 (#131)

• Added support for CASTEP kpoint path BREAK directive (#107)
• Improvements to magres plotting and magres workflow (#112)
• Added ability to scrape electric field gradient values and compute quadrupolar quantities from NMR calculations (#115)
• Added ability to run all several examples under Binder (#106, #130).
• JOSS paper accepted! (#129)

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).

v0.9.7

v0.9.7 (#89)

• Bug fixes to problems introduced in 0.9.6 (#88)
• Cosmetic fixes to logging and misleading status reports in workflows
• Some better error messages througout

v0.9.6

v0.9.6 (#87)

• Improvements to ASE and pymatgen interoperability (#80)
• Fixed bug in matador.hull.TemperatureDependentHull which would crash when not provided a list of temperatures (#82).
• Added plotting functions for magres data, and improved its handling inside matador.crystal.Crystal (#79).

v0.9.5

v0.9.5 (#74)

• This release is mostly to trigger Zenodo archiving.
• Updated README and tests for recent Python versions.