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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

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Commits on Apr 12, 2024

• Update .readthedocs.yaml

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• Bump flake8 to avoid linting failure

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

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Commits on Apr 19, 2024

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

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• Update requirements.txt

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Commits on Jun 26, 2024

• Initial attempt at stratified metrics

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• Fix evaluate metrics summary being printed twice

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• Add initial range-stratified functionality

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• Add population and raw unit stratification

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

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

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• Tidy up

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

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Commits on Jun 27, 2024

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

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• Update lint.yaml to latest versions

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Commits on Jul 3, 2024

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

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

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

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Commits on Jul 10, 2024

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

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Commits on Jul 12, 2024

• Fix hard-set parameter value in plot_dimers.py

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• plot_dimers.py script cleanup

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• Add CITATION.cff file

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• Update README

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• Fill out citation docs page

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• Bibtext syntax highlighting

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• Update citation file

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• Update citation file pt 2

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• Update citation file pt 3

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• Update CITATION.cff

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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)

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

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