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Commits on Oct 21, 2024

• Run py311 and py312 in CI

  ml-evs

  committed
  1f4ed4d

• Attempt to fix numba dep format

  ml-evs

  committed
  848b67f

Commits on Nov 9, 2023

• Add support for pymongo 4 (#340)

  Show description for 7b4e2a0
  ml-evs

  authored
  7b4e2a0

• Bump version number

  ml-evs

  committed
  445a25b

• Refresh some dependencies for the 21st century (#328)

  Show description for b21bdf6
  ml-evs

  authored
  b21bdf6

Commits on Jan 23, 2023

• Scrape constrained and normal forces separately from CASTEP files (#315)

  Show description for 1c48459
  

  JordD04

  and

  ml-evs

  authored
  1c48459

Commits on Jan 20, 2023

• v0.10.1 release prep (#313)

  Show description for 2c2c23c
  ml-evs

  authored
  2c2c23c

• Scrape constrained and normal stress tensors separately from CASTEP files (#312)

  Show description for e9e5ec9
  JordD04

  authored
  e9e5ec9

Commits on Dec 16, 2022

• Scrape magres EFG into CrystalSite objects (#308)

  Show description for 59aa794
  

  harpaf13

  and

  ml-evs

  authored
  59aa794

• Support continuation and magres_restart in magres workflows (#306)

  Show description for aeb2eb9
  harpaf13

  authored
  aeb2eb9

Commits on Nov 24, 2022

• Fix flake8 URL in pre-commit CI (#307)

  ml-evs

  authored
  363d5a5

Commits on Oct 26, 2022

• v0.10.0 release (#305)

  Show description for 9766d5e
  ml-evs

  authored
  9766d5e

• NMR workflow adjustments (#297)

  Show description for 1dbedb5
  ml-evs

  authored
  1dbedb5

• Build(deps-dev): update pre-commit requirement from ~=2.17 to ~=2.20

  Show description for 0cf38b1
  

  dependabot[bot]

  authored and

  ml-evs

  committed
  0cf38b1

• Update dependencies (#298)

  Show description for 4eacb7d
  

  ml-evs

  and

  dependabot[bot]

  authored
  4eacb7d

Commits on Sep 13, 2022

• Add additional labelling and colouring parameters to voltage and volume plots

  ml-evs

  committed
  d588d8c

• Add function to turn formula into colour

  ml-evs

  committed
  cf415a6

Commits on Sep 12, 2022

• Add tests for energy density

  ml-evs

  committed
  b6c23f8

• Add ability to shade the energy density of an electrode in a voltage plot

  ml-evs

  committed
  b4e6c69

• Enhanced customisability of volume plots

  ml-evs

  committed
  02cbb0b

• Add method for computing gravimetric energy density

  ml-evs

  committed
  23e07ec

• Use same offset colorway for voltage and volume plots

  ml-evs

  committed
  dccc11a

• Update default style to use black over dark2 green

  ml-evs

  committed
  cb34bc7

• Fix regression for qualiatative capacity colourmaps

  ml-evs

  committed
  1c31ee7

• Correct volume scaling for elemental electrodes from ternary phase diagrams

  ml-evs

  committed
  c0ad40c

• Add unicode_sub argument when creating formuale from stoichiometries

  ml-evs

  committed
  0c04326

• Allow elemental electrodes to be included when considering ternary electrode phase diagrams

  ml-evs

  committed
  cbbb04c

• Mutability and str repn. changes for Crystal

  ml-evs

  committed
  b57423a

• Add --per-atom option to fryan

  ml-evs

  committed
  2797585

• Add markers as a plotting option for convergence plots

  ml-evs

  committed
  9dfa354

• Add simple property for printing provenance label of data container

  ml-evs

  committed
  64d543b

Commits on Sep 10, 2022

• Add no-legend option for band gap summary case

  ml-evs

  committed
  0e55bf4

• Move fit label outside of legend and into separate textbox

  ml-evs

  committed
  b85ad88

• Allow PDIS legend to be disabled

  ml-evs

  committed
  56129d0

• Do no emit dos from bands warning for phonons

  ml-evs

  committed
  5eae550

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