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Add validated execution examples to 12 skills and fix bugs they exposed - #52

Merged

bowen-bd merged 12 commits into

learningmatter-mit:mainfrom

bowen-bd:docs/skill-examples

Oct 10, 2026

Merged

Add validated execution examples to 12 skills and fix bugs they exposed#52
bowen-bd merged 12 commits into
learningmatter-mit:mainfrom
bowen-bd:docs/skill-examples

Commits on Oct 10, 2026
- fix(mlips): start MD from Maxwell-Boltzmann velocities and report monitor stops
  
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  claude
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  ce2341a
- docs(mat-md-monitors): add Cu NVT equilibration example
  
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  5eb2828
- feat(chem-nmr-analysis): add window baseline and ppm range; add validated examples
  
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  940d7a2
- docs(chem-nmr-predict): add ethyl acetate/ethanol example vs CDCl3 literature
  
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  a28c1f2
- fix(chem-db-qmof, chem-db-mof): refcode lookup, exact MOF names, element matching; add examples
  
  bowen-bd
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  5c54940
- fix(general-arxiv-search, general-biorxiv-search): correct queries and filters; add examples
  
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  555b397
- fix(mat-elemental-energies): correct collapsed O2/Cl2 references and stale TensorNet file; add examples
  
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  42d27b9
- docs(ml-mlip-nvalchemi): add batched-accuracy example; fix(ml-mlip-speed): shared results file
  
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  1bb2a62
- docs(ml-mlip-speed, ml-mlip-nvalchemi): add NaCl speed example; re-measure batched MD
  
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  bdc0ecd
- fix(mat-elemental-energies): regenerate TensorNet-MatPES-PBE-v2025.1 library
  
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  46ae9ed
- fix(mlips): keep explicitly supplied zero momenta in run_md
  
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  d52cadb
- fix(chem-nmr-analysis): count only in-range protons when --ppm-range is used
  
  bowen-bd
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  claude
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  d261d21

Commits

Commits on Oct 10, 2026