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Stratified metrics#439

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kavanase wants to merge 31 commits intomir-group:developmir-group/nequip:developfrom kavanase:stratified_metricskavanase/nequip:stratified_metricsCopy head branch name to clipboard

+352-84

Commits

Commits on Apr 12, 2024

• Update .readthedocs.yaml

  kavanase

  authored
  bcce773

• Bump flake8 to avoid linting failure

  kavanase

  authored
  1602704

• Fix typo and reformat code to satisfy now-caught flake8 linting

  kavanase

  authored
  a21178b

Commits on Apr 19, 2024

• Merge branch 'mir-group:develop' into develop

  kavanase

  authored
  a742ed5

• Update requirements.txt

  kavanase

  authored
  6589893

Commits on Jun 26, 2024

• Initial attempt at stratified metrics

  kavanase

  committed
  d61ea38

• Fix evaluate metrics summary being printed twice

  kavanase

  committed
  87f08d4

• Add initial range-stratified functionality

  kavanase

  committed
  9608a4d

• Add population and raw unit stratification

  kavanase

  committed
  069fd02

• Update changelog and add examples of stratified metrics to full.yaml config

  kavanase

  committed
  6851fd7

• Add tests for stratified metrics (and manually tested on HPCs)

  kavanase

  committed
  9f3bd7c

• Tidy up

  kavanase

  committed
  e09311b

• Adjust identity error tolerance for stratified energy tests (can have greater variation within strata than overall mean)

  kavanase

  committed
  0170439

Commits on Jun 27, 2024

• Merge branch 'refs/heads/main' into stratified_metrics

  kavanase

  committed
  0b5511f

• Update lint.yaml to latest versions

  kavanase

  committed
  761e980

Commits on Jul 3, 2024

• Merge branch 'refs/heads/develop' into stratified_metrics

  kavanase

  committed
  026250d

• Merge branch 'refs/heads/main' into develop

  kavanase

  committed
  472ef3e

• Merge branch 'refs/heads/develop' into stratified_metrics

  kavanase

  committed
  2ae5d7f

Commits on Jul 10, 2024

• Merge branch 'mir-group:main' into stratified_metrics

  kavanase

  authored
  1059248

Commits on Jul 12, 2024

• Fix hard-set parameter value in plot_dimers.py

  kavanase

  committed
  29ef5a4

• plot_dimers.py script cleanup

  kavanase

  committed
  2f8f852

• Add CITATION.cff file

  kavanase

  committed
  33beed1

• Update README

  kavanase

  committed
  a457e58

• Fill out citation docs page

  kavanase

  committed
  44f01c2

• Bibtext syntax highlighting

  kavanase

  committed
  9e915d9

• Update citation file

  kavanase

  committed
  54f5a8c

• Update citation file pt 2

  kavanase

  committed
  10f551a

• Update citation file pt 3

  kavanase

  committed
  ce8b8bd

• Update CITATION.cff

  kavanase

  committed
  c1a9d76

Commits on Jul 19, 2024

• Allow user to set PYTORCH_VERSION_WARNING=0 to avoid many pytorch version warnings (e.g. when multiprocessing/multi-GPU etc)

  kavanase

  committed
  d1afaf2

• Merge branch 'refs/heads/develop' into stratified_metrics

  kavanase

  committed
  ea0f8fe