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Releases: ml-evs/matador


20 Jan 18:02
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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


26 Oct 13:28
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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


03 Jun 09:32
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  • 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)


23 Feb 16:25
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16 Oct 10:56
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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)


10 Aug 21:39
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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).


30 Jul 11:00
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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


28 Jul 19:00
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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).


26 Jun 12:22
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v0.9.5 (#74)

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


25 Jun 20:02
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v0.9.4 (#68)

  • Fixed flag help strings for pxrd_calculator (#65)
  • Changed default PDF broadening for 3x speedup (#65)
  • Reverted cpu_count to use version that works correctly in most cases, by chance (#66).