Release v1.2.0 · learningmatter-mit/AtomisticSkills

What's Changed

Component	v1.1.0	v1.2.0	Added
Skills	121	126	+5
Workflows	9	9	—
MCP Tools	48	49	+1
Tool Servers	19	20	+1

Skill	Description	Author
`chem-msms-predict`	Predict LC-MS/MS (MS2, tandem mass spectra) from SMILES via ICEBERG, a two-stage deep neural network.	@mlederbauer
`chem-spectrum-matcher`	Match an experimental spectrum (1H NMR, 13C NMR, IR) against predicted or database reference spectra for candidate ranking and structure confirmation.	@mlederbauer
`general-biorxiv-search`	Search and retrieve preprint metadata from bioRxiv and medRxiv APIs for biological and medical research.	@mlederbauer
`general-fair-data-review`	Review a manuscript or code repository for FAIR data compliance (Findable, Accessible, Interoperable, Reusable), producing a structured report with pass/fail per principle and actionable remediation steps.	@mlederbauer
`mat-synthesis-extraction`	Extract structured synthesis procedures from a folder of PDFs using the LeMat-Synth GeneralSynthesisOntology schema, producing one JSON file per paper with per-material synthesis records.	@mlederbauer

Tool	Server	Description	Author
`get_atomate2_project_status`	`atomate2`	Get an aggregated status summary of all jobs in the active jobflow-remote project.	@bowen-bd
`predict_bandgap`	`matgl`	Predict the bandgap for a structure using MEGNet-BandGap-mfi.	@bowen-bd

Chemistry skills: Added MS/MS prediction (ICEBERG) and spectrum matching skills for NMR/IR/MS workflows
General skills: Added bioRxiv/medRxiv API search and FAIR data review skills
Materials skills: Added LeMat-Synth-based synthesis extraction from PDF corpora
matgl: Upgraded matgl-agent to Python 3.12 and matgl 4.x (PyG-only, DGL removed); added MEGNet-BandGap predict_bandgap tool with task_name support
atomate2: Added get_atomate2_project_status for project-wide job status aggregation
Fixes: Graceful src import fallback in skill scripts; msms-agent pytorch channel switched to conda-forge for ARM compatibility; fixed erroneous DGL uv package version ordering
Docs: Added README skill-usage guide; added links to coding agents