Bump nomad-parser-plugins-workflow from 1.1.12 to 1.2.0

[dependabot]

Bumps nomad-parser-plugins-workflow from 1.1.12 to 1.2.0.

Release notes

Sourced from nomad-parser-plugins-workflow's releases.

Release v1.2.0

This release marks a significant milestone for the LOBSTER parser with enhanced reliability and configurability. Following recent additions of orbital-resolved data parsing (v1.1.13), streaming mode for large files (v1.1.13), f-orbital support (v1.1.13), and workflow schema (v1.1.10), this release completes the LOBSTER parser modernization with robust workflow linking and user-configurable limits.

New Features

Configurable COXPCAR file size limit - Added max_coxpcar_file_size configuration option for LOBSTER parser. Control the maximum size for COHPCAR.lobster, COOPCAR.lobster, and COBICAR.lobster files via nomad.yaml. Default: 250 MB. Supports human-readable formats (e.g., "500KB", "300MB", "2GB") (#80)

Bug Fixes

Fixed LOBSTER-VASP workflow linking - Resolved race condition where workflow references broke during large uploads when ElasticSearch indexing was incomplete. Now uses filesystem-based resolution with resolve_archive for reliable cross-entry linking (#82, fixes #12)

Fixed UnboundLocalError in VASP mainfile resolution (#80)

Reduced excessive DOSCAR-related logging (#80)

Configuration Example

plugins:
  entry_points:
    options:
      workflowparsers.lobster:
        max_coxpcar_file_size: "500MB"  # Adjust as needed

Context: Recent LOBSTER Parser Improvements (v1.1.10-v1.1.14)

The LOBSTER parser has undergone significant development over recent releases:

• v1.1.10: LOBSTER workflow schema
• v1.1.13: Orbital-resolved data parsing, streaming mode for large files (>2GB), f-orbital configurations
• v1.1.14: Fixed f-orbital basis set regex for actinides

Version 1.2.0 builds on these improvements with production-ready workflow linking and configuration flexibility.

Full Changelog: nomad-coe/workflow-parsers@v1.1.14...v1.2.0

Release v1.1.14

Fix basis set regex for f-orbital elements

The greedy .+ pattern was matching to the last ) on the line, breaking when f-orbitals had parentheses in their notation (e.g., 5f_y(3x^2-y^2)). Changed to [^)]+ to stop at the first ), correctly capturing only the basis set name.

Fixes parsing of actinide elements (Am, Np) in LOBSTER v5.1.1.

Changes

• Fix regex in workflowparsers/lobster/parser.py:1110
• Add test case with f-orbital test data
• Apply ruff formatting

Fixes: ValueError: pbevaspfit2015) is not a value of this enumeration

... (truncated)

Commits

• fd017f6 Fix LOBSTER workflow linking with resolve_archive (#82)
• 9f2bc20 LOBSTER parser fixes (#80)
• 1390f63 fix basis regex pattern (#77)
• 92e72f0 Merge pull request #73 from nomad-coe/orbital-data-schema-sub-section
• f984cb1 Apply performance optimizations and code cleanup
• 2e1db69 Fix critical bugs found in code review
• e1bd49b Merge pull request #76 from nomad-coe/fix/phonopy-flexible-folder-matching
• f3fef0d Address Copilot review feedback
• 65e8bf6 Support standard phonopy directory naming for FHI-aims calculations
• 4fcfc20 remove copilot comment
• Additional commits viewable in compare view

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