FAIRmat-NFDI / nomad-ml-workflows

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• 1-design-doc-for-generate_dataset-action
• 12-add-doi-of-the-datasets
• 13-parquet-writing-error
• 31-review-for-004
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• 80-set-mimalloc-to-return-memory
• Add-entry_id-column-in-tables
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• create-extract-entries-core-workflow
• docs-preview
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• memory-monitoring
• mlip-data-export
• nexus-workflows
• optimize-mem-parquet
• optimize-mem-parquet-2
• parallelize-searching-pages
• provide-temporal-context-to-subprocess
• provide-ui-schema
• refactor-archive-reading
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• refactor-form-models
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• support-for-ml-models
• support-s3-env-variables
• update-config-default-description
• update-readme
• use-archive-reading-only
• use-autocomplete-field-for-entry-type
• use-manager-util-for-artifact-subdir
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• use-parquet-batches-for-csv
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Build # 34364987231

Build Type

push

github

Committed by web-flow

Commit Message

Mlip data export (#81)

* init

* added atoms extraction and writing functionality

* use configs from main pkg

* change dep pkg name

* Apply batched suggestions from code review

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>

* lining fix + import error fix

* review changes and action rename

* update pyproject.toml

* Update src/nomad_ml_workflows/actions/export_forces/utils.py

Co-authored-by: Sarthak Kapoor <57119427+ka-sarthak@users.noreply.github.com>

---------

Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Sarthak Kapoor <57119427+ka-sarthak@users.noreply.github.com>

Coverage Stats

12 of 17 new or added lines in 2 files covered. (70.59%)

1450 of 1837 relevant lines covered (78.93%)

0.79 hits per line