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@ml-evs ml-evs released this 25 May 22:55
· 30 commits to main since this release
v0.7.0
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Learn about vigilant mode.

This is a major release with significant new functionality, refined over many months and pre-releases.
This release roughly coincides with the publication of our preprint on datalab, available from ChemRxiv:

Matthew L. Evans, Joshua D. Bocarsly, Benjamin Charmes, Ben E. Smith, Gian-Marco Rignanese, David Waroquiers, Clare P. Grey, datalab: Federated data management infrastructure for materials chemistry and beyond, ChemRxiv (2026). DOI: 10.26434/chemrxiv.15001945/v1

The headline changes are:

  • Users can now be assigned to groups, and groups can be given read permissions over different items and collections
  • ELN file format exports: collections, items and subgraphs of an item's relationships can now be exported in a single .eln zip file, with all attached data and metadata.
  • Revision control of items: updating an item now triggers a version snapshot, which can be rolled back to at any time.
  • New plugin build system for easier customisation of datalab instances.
  • Item models:
    • Status fields for items (e.g., active, disposed, planned, ordered)
    • New substance fields and UI for recording hazards and chemical identifiers (CAS, SMILES, Inchi, InchiKey)
  • Data block updates:
    • New measurement types:
      • Cyclic voltammetry,
      • XPS,
    • Support for new file formats:
      • Battery Data Format (BDF) for time-series cycling data,
      • Bruker's .raw and .brml files for XRD,
      • Neware cycler Excel exports,
      • JEOL's NMR format,
      • BioLogic .mpr for EIS measurements,
      • .vgd files for XPS.
    • The NMR block now supports auto-phasing and processing of raw FID data.
  • An experimental backend for processing block data asynchronously (see Asynchronous Processing).

In addition, there are several new plugins available, many of which can be found on the GitHub datalab-plugins topic.

There is also a new tool called beholder which can be configured to perform automated data capture, as well as several improvements to the cloud deployment rules at datalab-ansible-terraform.

What's Changed

  • Minor fix for email auth notifications with automatically activated accounts by @ml-evs in #1473
  • Enable flake8-logging-rules (G) in ruff by @ml-evs in #1202
  • Update funding info in README.md by @jdbocarsly in #1487
  • Add error handling for file upload size limits by @BenjaminCharmes in #1472
  • Add status field for items and equipment by @BenjaminCharmes in #866
  • Update About page with README acknowledgements by @ml-evs in #1490
  • Remove defunct mongomock local testing config by @ml-evs in #1492
  • Explicitly copy any private plugins into API docker build by @ml-evs in #1495
  • Add button to save csv for differential echem by @ml-evs in #1498
  • Fix NotificationDot positioning in user dropdown menu by @BenjaminCharmes in #1484
  • Fix copied items with blocks getting wrong IDs by @BenjaminCharmes in #1475
  • Add contribution graph visualization for user and community activity by @BenjaminCharmes in #1461
  • Add CRUD API for user groups by @ml-evs in #1493
  • Add read-only group permissions model for items by @ml-evs in #1499
  • UI for creating and adminstering user groups and item permissions by @ml-evs in #1500
  • Fix XRD block legend display issues by @BenjaminCharmes in #1489
  • Add icon counters for blocks and files in collection items table by @BenjaminCharmes in #1471
  • Update Person model to better handle partial data by @ml-evs in #1501
  • Add asynchronous collection export as .eln file (ELNFileFormat) by @BenjaminCharmes in #1371
  • Use item status-style badge for user role in admin dashboard by @ml-evs in #1502
  • Add ELN export for items and item graphs by @BenjaminCharmes in #1389
  • Adding version control functionality to all item types (checkpoint, rollback, compare) by @be-smith in #1373
  • CI test for plugin builds by @ml-evs in #1510
  • Bump preact from 10.26.9 to 10.28.2 in /webapp by @dependabot[bot] in #1513
  • Fixes for editing groups and creating samples and immediately sharing them by @ml-evs in #1515
  • Fix function name in ELN item export by @ml-evs in #1517
  • Add item status icon to ItemSelect and search by @ml-evs in #1531
  • Update affiliations and about page links by @ml-evs in #1527
  • Add formatted group name component by @BenjaminCharmes in #1533
  • Add group icon display in creators column by @BenjaminCharmes in #1526
  • Update copyright year by @ml-evs in #1534
  • Add AGENTS.md description of working with the repo by @ml-evs in #1537
  • Use slim Python 3.11 base image for API container by @ml-evs in #1538
  • API Dockerfile: Run apt clean after installing mdb tools by @ml-evs in #1542
  • Fix manager sharing issue by @ml-evs in #1544
  • Add file-based suggestions to "add a block" menu and add bottom menu below blocks by @BenjaminCharmes in #1482
  • Unify single item and related item export UI by @BenjaminCharmes in #1520
  • Minor fix preventing duplicate email identities for users by @ml-evs in #1550
  • Show locations where present in item select by @ml-evs in #1554
  • Redirect non-authenticated users to About page by @BenjaminCharmes in #1483
  • Enable version history UI by @ml-evs in #1546
  • Fix mongodump installation issue in server container by @ml-evs in #1561
  • Add batch sharing menu option in data table and API by @BenjaminCharmes in #1525
  • Prevent repeated clicks on collection export button by @BenjaminCharmes in #1549
  • Table layout tweaks: partition button groups, increase width and combine table settings by @ml-evs in #1556
  • Lock down /info/stats endpoint and make about section optional by @ml-evs in #1570
  • Add 'sudo' mode for admins that allows them to restrict their admin powers by @ml-evs in #1548
  • Add step that looks up any entry references when returning an item by @ml-evs in #1555
  • Implement smarter regex search for users and collections by @BenjaminCharmes in #1474
  • Redirect requests for files from the app to the API by @ml-evs in #1589
  • Add a column for plotting echem time-series data in hours by @ml-evs in #1596
  • Add NMR compatibility with JEOL .jdx files by @isabelcooley in #1532
  • Bump webpack from 5.95.0 to 5.105.0 in /webapp by @dependabot[bot] in #1587
  • Bump markdown-it from 14.1.0 to 14.1.1 in /webapp by @dependabot[bot] in #1599
  • Bump lodash from 4.17.21 to 4.17.23 in /webapp by @dependabot[bot] in #1545
  • ELN file format export fixes by @ml-evs in #1600
  • Add checksums to File for duplicate detection by @ml-evs in #1592
  • Remove CODEOWNERS by @ml-evs in #1602
  • Add metadata model, support for multiple experiments/nuclei and automatic frequency domain/autophasing in NMR block by @ml-evs in #1598
  • Improve error handling for block updates by @BenjaminCharmes in #1539
  • Disable add item buttons when not logged in by @ml-evs in #1586
  • Fix /save-item to preserve private collections by @BenjaminCharmes in #1535
  • Add support for Battery Data Format (BDF) and multi-file caching in echem block by @be-smith in #1604
  • Bump navani v0.1.16 by @be-smith in #1621
  • Bump the github-actions group across 1 directory with 3 updates by @dependabot[bot] in #1571
  • Update dependabot config (trial uv, use dependency groups) by @ml-evs in #1624
  • More tweaks for dependabot by @ml-evs in #1632
  • Bump the python-production group in /pydatalab with 12 updates by @dependabot[bot] in #1635
  • Incorporate in situ plugin updates by @ml-evs in #1623
  • Fix email auth config behaviour: never auto-activate accounts unless config var is set by @ml-evs in #1645
  • Allow blocks to announce multi-file support and use multifile component where supported by @ml-evs in #1647
  • Bump pyjwt from 2.11.0 to 2.12.0 in /pydatalab by @dependabot[bot] in #1651
  • Refactor about page into collapsible sections and add route to customise by @ml-evs in #1652
  • Fix item graph rendering by @ml-evs in #1656
  • Vendor GSAS-II Bruker raw reader and add Bruker BRML reader by @ml-evs in #1622
  • Use BDF parquet files when caching parsed echem by @be-smith in #1663
  • Add prototype asynchronous data block processing backend by @BenjaminCharmes in #1491
  • Collected Python updates from dependabot by @ml-evs in #1683
  • Bump the github-actions group across 1 directory with 3 updates by @dependabot[bot] in #1667
  • Echem block: set capacity to null for rest steps for plotting purposes by @be-smith in #1682
  • Add preprint to README and CITATION.cff by @ml-evs in #1684
  • Compute gravatar hashes server side by @ml-evs in #1686
  • EIS block improvements (support for Biologic formats and better plotting) by @be-smith in #1688
  • Fix ability to filter by block type in the data table by @ml-evs in #1693
  • Migrate admin tables to PrimeVue with bulk operations by @BenjaminCharmes in #1581
  • Return gravatar hashes instead of contact emails from more endpoints by @ml-evs in #1697
  • Use SPA navigation between table and edit pages and lazy-load schemas by @ml-evs in #1687
  • Add clickable link to QR code renderer by @ml-evs in #1698
  • Add sharing API and UI for collections by @BenjaminCharmes in #1564
  • Add collections, supplier and location info to StartingMaterialTable by @be-smith in #1695
  • Bump node from 20-bullseye to 22.22-bullseye-slim in /.docker/app by @dependabot[bot] in #1633
  • Bump the js-production group across 1 directory with 27 updates by @dependabot[bot] in #1702
  • Bump fast-uri from 3.0.3 to 3.1.2 in /webapp by @dependabot[bot] in #1713
  • Bump lodash from 4.17.23 to 4.18.1 in /webapp by @dependabot[bot] in #1673
  • Bump follow-redirects from 1.15.9 to 1.16.0 in /webapp by @dependabot[bot] in #1678
  • Assorted deps and pre-commit updates by @ml-evs in #1715
  • Fix row-click handler in data table and add test by @ml-evs in #1716
  • Add cyclic voltammetry (CV) block by @be-smith in #1696
  • Bump lodash-es from 4.17.21 to 4.18.1 in /webapp by @dependabot[bot] in #1718
  • Bump @babel/plugin-transform-modules-systemjs from 7.25.9 to 7.29.4 in /webapp by @dependabot[bot] in #1717
  • Fix scrolling in '@'-mention dropdown by @ml-evs in #1721
  • Hotfix Current units for echem plotting by @ml-evs in #1723
  • Add git to app docker build by @ml-evs in #1720
  • Bump urllib3 from 2.5.0 to 2.7.0 in /pydatalab by @dependabot[bot] in #1724
  • Bump mermaid from 11.14.0 to 11.15.0 in /webapp by @dependabot[bot] in #1722
  • Adding "substance" information to samples by @ml-evs in #1536
  • Only install packages older than 1w, and add XPS as core plugin by @ml-evs in #1730
  • Downgrade primevue back to 4.1.x by @ml-evs in #1733
  • CV/EIS: added error messages for empty files by @be-smith in #1735
  • Add datalab-native plugin installer by @ml-evs in #1738
  • Add substance information UI component by @BenjaminCharmes in #1728
  • Add draft roadmap and freshen up docs generally by @ml-evs in #1743
  • Downsizing bdf.csv and bdf.parquet files by @be-smith in #1729
  • Fix for CV block; pass filename to galvani as string by @ml-evs in #1756
  • Update echem block to better handle bdf exports and caching by @be-smith in #1760
  • Fix SMILES overflow in Substance Information card by @BenjaminCharmes in #1769
  • Add item reference lookup when patching rather than just retrieval by @ml-evs in #1755
  • Attempt, once again, to optimise the CI by @ml-evs in #1736
  • Fixing duplication of parthood relationships for cells and samples by @wuppersaver in #1727
  • Add invoke dev.serve wrapper to flask run by @ml-evs in #1739
  • Add Google and Microsoft OAuth authentication by @DianaAliabieva in #1706
  • Fix for dev server unable to load .env by @ml-evs in #1770

New Contributors

Full Changelog: v0.6.7...v0.7.0

Contributors

ml-evs, wuppersaver, and 6 other contributors
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