@bgicli/bgicli 2.1.1 → 2.2.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (1266) hide show
  1. package/data/skills/aav-vector-design-agent/SKILL.md +198 -0
  2. package/data/skills/adaptyv/SKILL.md +112 -0
  3. package/data/skills/adhd-daily-planner/SKILL.md +271 -0
  4. package/data/skills/aeon/SKILL.md +372 -0
  5. package/data/skills/agent-browser/SKILL.md +159 -0
  6. package/data/skills/agentd-drug-discovery/SKILL.md +52 -0
  7. package/data/skills/ai-analyzer/SKILL.md +218 -0
  8. package/data/skills/alphafold/SKILL.md +183 -0
  9. package/data/skills/alphafold-database/SKILL.md +500 -0
  10. package/data/skills/anndata/SKILL.md +394 -0
  11. package/data/skills/antibody-design-agent/SKILL.md +64 -0
  12. package/data/skills/arboreto/SKILL.md +237 -0
  13. package/data/skills/armored-cart-design-agent/SKILL.md +225 -0
  14. package/data/skills/arxiv-search/SKILL.md +224 -0
  15. package/data/skills/autonomous-oncology-agent/SKILL.md +77 -0
  16. package/data/skills/bayesian-optimizer/SKILL.md +60 -0
  17. package/data/skills/benchling-integration/SKILL.md +473 -0
  18. package/data/skills/bgpt-paper-search/SKILL.md +81 -0
  19. package/data/skills/bindcraft/SKILL.md +198 -0
  20. package/data/skills/binder-design/SKILL.md +182 -0
  21. package/data/skills/binding-characterization/SKILL.md +234 -0
  22. package/data/skills/bindingdb-database/SKILL.md +332 -0
  23. package/data/skills/bio-admet-prediction/SKILL.md +224 -0
  24. package/data/skills/bio-alignment-files-bam-statistics/SKILL.md +340 -0
  25. package/data/skills/bio-alignment-filtering/SKILL.md +322 -0
  26. package/data/skills/bio-alignment-indexing/SKILL.md +249 -0
  27. package/data/skills/bio-alignment-io/SKILL.md +301 -0
  28. package/data/skills/bio-alignment-msa-parsing/SKILL.md +366 -0
  29. package/data/skills/bio-alignment-msa-statistics/SKILL.md +375 -0
  30. package/data/skills/bio-alignment-pairwise/SKILL.md +277 -0
  31. package/data/skills/bio-alignment-sorting/SKILL.md +296 -0
  32. package/data/skills/bio-alignment-validation/SKILL.md +374 -0
  33. package/data/skills/bio-atac-seq-atac-peak-calling/SKILL.md +221 -0
  34. package/data/skills/bio-atac-seq-atac-qc/SKILL.md +292 -0
  35. package/data/skills/bio-atac-seq-differential-accessibility/SKILL.md +268 -0
  36. package/data/skills/bio-atac-seq-footprinting/SKILL.md +256 -0
  37. package/data/skills/bio-atac-seq-motif-deviation/SKILL.md +319 -0
  38. package/data/skills/bio-atac-seq-nucleosome-positioning/SKILL.md +321 -0
  39. package/data/skills/bio-basecalling/SKILL.md +368 -0
  40. package/data/skills/bio-batch-downloads/SKILL.md +384 -0
  41. package/data/skills/bio-batch-processing/SKILL.md +303 -0
  42. package/data/skills/bio-bedgraph-handling/SKILL.md +336 -0
  43. package/data/skills/bio-blast-searches/SKILL.md +354 -0
  44. package/data/skills/bio-causal-genomics-colocalization-analysis/SKILL.md +264 -0
  45. package/data/skills/bio-causal-genomics-fine-mapping/SKILL.md +267 -0
  46. package/data/skills/bio-causal-genomics-mediation-analysis/SKILL.md +264 -0
  47. package/data/skills/bio-causal-genomics-mendelian-randomization/SKILL.md +221 -0
  48. package/data/skills/bio-causal-genomics-pleiotropy-detection/SKILL.md +292 -0
  49. package/data/skills/bio-cfdna-preprocessing/SKILL.md +200 -0
  50. package/data/skills/bio-chipseq-differential-binding/SKILL.md +262 -0
  51. package/data/skills/bio-chipseq-motif-analysis/SKILL.md +387 -0
  52. package/data/skills/bio-chipseq-peak-annotation/SKILL.md +239 -0
  53. package/data/skills/bio-chipseq-peak-calling/SKILL.md +277 -0
  54. package/data/skills/bio-chipseq-qc/SKILL.md +391 -0
  55. package/data/skills/bio-chipseq-super-enhancers/SKILL.md +288 -0
  56. package/data/skills/bio-chipseq-visualization/SKILL.md +289 -0
  57. package/data/skills/bio-clinical-databases-clinvar-lookup/SKILL.md +188 -0
  58. package/data/skills/bio-clinical-databases-dbsnp-queries/SKILL.md +171 -0
  59. package/data/skills/bio-clinical-databases-gnomad-frequencies/SKILL.md +205 -0
  60. package/data/skills/bio-clinical-databases-hla-typing/SKILL.md +248 -0
  61. package/data/skills/bio-clinical-databases-myvariant-queries/SKILL.md +174 -0
  62. package/data/skills/bio-clinical-databases-pharmacogenomics/SKILL.md +232 -0
  63. package/data/skills/bio-clinical-databases-polygenic-risk/SKILL.md +276 -0
  64. package/data/skills/bio-clinical-databases-somatic-signatures/SKILL.md +261 -0
  65. package/data/skills/bio-clinical-databases-tumor-mutational-burden/SKILL.md +301 -0
  66. package/data/skills/bio-clinical-databases-variant-prioritization/SKILL.md +225 -0
  67. package/data/skills/bio-clip-seq-binding-site-annotation/SKILL.md +66 -0
  68. package/data/skills/bio-clip-seq-clip-alignment/SKILL.md +70 -0
  69. package/data/skills/bio-clip-seq-clip-motif-analysis/SKILL.md +62 -0
  70. package/data/skills/bio-clip-seq-clip-peak-calling/SKILL.md +282 -0
  71. package/data/skills/bio-clip-seq-clip-preprocessing/SKILL.md +142 -0
  72. package/data/skills/bio-codon-usage/SKILL.md +353 -0
  73. package/data/skills/bio-comparative-genomics-ancestral-reconstruction/SKILL.md +312 -0
  74. package/data/skills/bio-comparative-genomics-hgt-detection/SKILL.md +341 -0
  75. package/data/skills/bio-comparative-genomics-ortholog-inference/SKILL.md +308 -0
  76. package/data/skills/bio-comparative-genomics-positive-selection/SKILL.md +354 -0
  77. package/data/skills/bio-comparative-genomics-synteny-analysis/SKILL.md +315 -0
  78. package/data/skills/bio-compressed-files/SKILL.md +263 -0
  79. package/data/skills/bio-consensus-sequences/SKILL.md +340 -0
  80. package/data/skills/bio-copy-number-cnv-annotation/SKILL.md +307 -0
  81. package/data/skills/bio-copy-number-cnv-visualization/SKILL.md +294 -0
  82. package/data/skills/bio-copy-number-cnvkit-analysis/SKILL.md +290 -0
  83. package/data/skills/bio-copy-number-gatk-cnv/SKILL.md +270 -0
  84. package/data/skills/bio-crispr-screens-base-editing-analysis/SKILL.md +110 -0
  85. package/data/skills/bio-crispr-screens-batch-correction/SKILL.md +316 -0
  86. package/data/skills/bio-crispr-screens-crispresso-editing/SKILL.md +205 -0
  87. package/data/skills/bio-crispr-screens-hit-calling/SKILL.md +264 -0
  88. package/data/skills/bio-crispr-screens-jacks-analysis/SKILL.md +313 -0
  89. package/data/skills/bio-crispr-screens-library-design/SKILL.md +417 -0
  90. package/data/skills/bio-crispr-screens-mageck-analysis/SKILL.md +222 -0
  91. package/data/skills/bio-crispr-screens-screen-qc/SKILL.md +243 -0
  92. package/data/skills/bio-ctdna-mutation-detection/SKILL.md +234 -0
  93. package/data/skills/bio-data-visualization-circos-plots/SKILL.md +405 -0
  94. package/data/skills/bio-data-visualization-color-palettes/SKILL.md +244 -0
  95. package/data/skills/bio-data-visualization-genome-browser-tracks/SKILL.md +328 -0
  96. package/data/skills/bio-data-visualization-genome-tracks/SKILL.md +249 -0
  97. package/data/skills/bio-data-visualization-ggplot2-fundamentals/SKILL.md +313 -0
  98. package/data/skills/bio-data-visualization-heatmaps-clustering/SKILL.md +227 -0
  99. package/data/skills/bio-data-visualization-interactive-visualization/SKILL.md +210 -0
  100. package/data/skills/bio-data-visualization-multipanel-figures/SKILL.md +274 -0
  101. package/data/skills/bio-data-visualization-specialized-omics-plots/SKILL.md +251 -0
  102. package/data/skills/bio-data-visualization-upset-plots/SKILL.md +228 -0
  103. package/data/skills/bio-data-visualization-volcano-customization/SKILL.md +233 -0
  104. package/data/skills/bio-de-deseq2-basics/SKILL.md +376 -0
  105. package/data/skills/bio-de-edger-basics/SKILL.md +418 -0
  106. package/data/skills/bio-de-results/SKILL.md +378 -0
  107. package/data/skills/bio-de-visualization/SKILL.md +408 -0
  108. package/data/skills/bio-differential-expression-batch-correction/SKILL.md +253 -0
  109. package/data/skills/bio-differential-expression-timeseries-de/SKILL.md +370 -0
  110. package/data/skills/bio-differential-splicing/SKILL.md +177 -0
  111. package/data/skills/bio-duplicate-handling/SKILL.md +292 -0
  112. package/data/skills/bio-entrez-fetch/SKILL.md +334 -0
  113. package/data/skills/bio-entrez-link/SKILL.md +325 -0
  114. package/data/skills/bio-entrez-search/SKILL.md +311 -0
  115. package/data/skills/bio-epidemiological-genomics-amr-surveillance/SKILL.md +233 -0
  116. package/data/skills/bio-epidemiological-genomics-pathogen-typing/SKILL.md +202 -0
  117. package/data/skills/bio-epidemiological-genomics-phylodynamics/SKILL.md +207 -0
  118. package/data/skills/bio-epidemiological-genomics-transmission-inference/SKILL.md +237 -0
  119. package/data/skills/bio-epidemiological-genomics-variant-surveillance/SKILL.md +237 -0
  120. package/data/skills/bio-epitranscriptomics-m6a-differential/SKILL.md +88 -0
  121. package/data/skills/bio-epitranscriptomics-m6a-peak-calling/SKILL.md +89 -0
  122. package/data/skills/bio-epitranscriptomics-m6anet-analysis/SKILL.md +101 -0
  123. package/data/skills/bio-epitranscriptomics-merip-preprocessing/SKILL.md +81 -0
  124. package/data/skills/bio-epitranscriptomics-modification-visualization/SKILL.md +98 -0
  125. package/data/skills/bio-experimental-design-batch-design/SKILL.md +110 -0
  126. package/data/skills/bio-experimental-design-multiple-testing/SKILL.md +98 -0
  127. package/data/skills/bio-experimental-design-power-analysis/SKILL.md +84 -0
  128. package/data/skills/bio-experimental-design-sample-size/SKILL.md +93 -0
  129. package/data/skills/bio-expression-matrix-counts-ingest/SKILL.md +220 -0
  130. package/data/skills/bio-expression-matrix-gene-id-mapping/SKILL.md +256 -0
  131. package/data/skills/bio-expression-matrix-metadata-joins/SKILL.md +271 -0
  132. package/data/skills/bio-expression-matrix-sparse-handling/SKILL.md +247 -0
  133. package/data/skills/bio-fastq-quality/SKILL.md +279 -0
  134. package/data/skills/bio-filter-sequences/SKILL.md +265 -0
  135. package/data/skills/bio-flow-cytometry-bead-normalization/SKILL.md +315 -0
  136. package/data/skills/bio-flow-cytometry-clustering-phenotyping/SKILL.md +237 -0
  137. package/data/skills/bio-flow-cytometry-compensation-transformation/SKILL.md +196 -0
  138. package/data/skills/bio-flow-cytometry-cytometry-qc/SKILL.md +382 -0
  139. package/data/skills/bio-flow-cytometry-differential-analysis/SKILL.md +217 -0
  140. package/data/skills/bio-flow-cytometry-doublet-detection/SKILL.md +288 -0
  141. package/data/skills/bio-flow-cytometry-fcs-handling/SKILL.md +221 -0
  142. package/data/skills/bio-flow-cytometry-gating-analysis/SKILL.md +193 -0
  143. package/data/skills/bio-format-conversion/SKILL.md +193 -0
  144. package/data/skills/bio-fragment-analysis/SKILL.md +214 -0
  145. package/data/skills/bio-gatk-variant-calling/SKILL.md +422 -0
  146. package/data/skills/bio-genome-assembly-assembly-polishing/SKILL.md +333 -0
  147. package/data/skills/bio-genome-assembly-assembly-qc/SKILL.md +344 -0
  148. package/data/skills/bio-genome-assembly-contamination-detection/SKILL.md +235 -0
  149. package/data/skills/bio-genome-assembly-hifi-assembly/SKILL.md +178 -0
  150. package/data/skills/bio-genome-assembly-long-read-assembly/SKILL.md +307 -0
  151. package/data/skills/bio-genome-assembly-metagenome-assembly/SKILL.md +227 -0
  152. package/data/skills/bio-genome-assembly-scaffolding/SKILL.md +204 -0
  153. package/data/skills/bio-genome-assembly-short-read-assembly/SKILL.md +319 -0
  154. package/data/skills/bio-genome-engineering-base-editing-design/SKILL.md +277 -0
  155. package/data/skills/bio-genome-engineering-grna-design/SKILL.md +221 -0
  156. package/data/skills/bio-genome-engineering-hdr-template-design/SKILL.md +264 -0
  157. package/data/skills/bio-genome-engineering-off-target-prediction/SKILL.md +232 -0
  158. package/data/skills/bio-genome-engineering-prime-editing-design/SKILL.md +275 -0
  159. package/data/skills/bio-genome-intervals-bed-file-basics/SKILL.md +357 -0
  160. package/data/skills/bio-genome-intervals-bigwig-tracks/SKILL.md +351 -0
  161. package/data/skills/bio-genome-intervals-coverage-analysis/SKILL.md +300 -0
  162. package/data/skills/bio-genome-intervals-gtf-gff-handling/SKILL.md +345 -0
  163. package/data/skills/bio-genome-intervals-interval-arithmetic/SKILL.md +485 -0
  164. package/data/skills/bio-genome-intervals-proximity-operations/SKILL.md +337 -0
  165. package/data/skills/bio-geo-data/SKILL.md +380 -0
  166. package/data/skills/bio-hi-c-analysis-compartment-analysis/SKILL.md +261 -0
  167. package/data/skills/bio-hi-c-analysis-contact-pairs/SKILL.md +278 -0
  168. package/data/skills/bio-hi-c-analysis-hic-data-io/SKILL.md +260 -0
  169. package/data/skills/bio-hi-c-analysis-hic-differential/SKILL.md +328 -0
  170. package/data/skills/bio-hi-c-analysis-hic-visualization/SKILL.md +297 -0
  171. package/data/skills/bio-hi-c-analysis-loop-calling/SKILL.md +284 -0
  172. package/data/skills/bio-hi-c-analysis-matrix-operations/SKILL.md +274 -0
  173. package/data/skills/bio-hi-c-analysis-tad-detection/SKILL.md +239 -0
  174. package/data/skills/bio-imaging-mass-cytometry-cell-segmentation/SKILL.md +241 -0
  175. package/data/skills/bio-imaging-mass-cytometry-data-preprocessing/SKILL.md +279 -0
  176. package/data/skills/bio-imaging-mass-cytometry-interactive-annotation/SKILL.md +304 -0
  177. package/data/skills/bio-imaging-mass-cytometry-phenotyping/SKILL.md +231 -0
  178. package/data/skills/bio-imaging-mass-cytometry-quality-metrics/SKILL.md +316 -0
  179. package/data/skills/bio-imaging-mass-cytometry-spatial-analysis/SKILL.md +246 -0
  180. package/data/skills/bio-immunoinformatics-epitope-prediction/SKILL.md +259 -0
  181. package/data/skills/bio-immunoinformatics-immunogenicity-scoring/SKILL.md +275 -0
  182. package/data/skills/bio-immunoinformatics-mhc-binding-prediction/SKILL.md +260 -0
  183. package/data/skills/bio-immunoinformatics-neoantigen-prediction/SKILL.md +277 -0
  184. package/data/skills/bio-immunoinformatics-tcr-epitope-binding/SKILL.md +257 -0
  185. package/data/skills/bio-isoform-switching/SKILL.md +192 -0
  186. package/data/skills/bio-liquid-biopsy-pipeline/SKILL.md +311 -0
  187. package/data/skills/bio-local-blast/SKILL.md +350 -0
  188. package/data/skills/bio-long-read-sequencing-clair3-variants/SKILL.md +252 -0
  189. package/data/skills/bio-long-read-sequencing-isoseq-analysis/SKILL.md +334 -0
  190. package/data/skills/bio-long-read-sequencing-nanopore-methylation/SKILL.md +110 -0
  191. package/data/skills/bio-longitudinal-monitoring/SKILL.md +271 -0
  192. package/data/skills/bio-longread-alignment/SKILL.md +193 -0
  193. package/data/skills/bio-longread-medaka/SKILL.md +176 -0
  194. package/data/skills/bio-longread-qc/SKILL.md +224 -0
  195. package/data/skills/bio-longread-structural-variants/SKILL.md +201 -0
  196. package/data/skills/bio-machine-learning-atlas-mapping/SKILL.md +139 -0
  197. package/data/skills/bio-machine-learning-biomarker-discovery/SKILL.md +157 -0
  198. package/data/skills/bio-machine-learning-model-validation/SKILL.md +148 -0
  199. package/data/skills/bio-machine-learning-omics-classifiers/SKILL.md +146 -0
  200. package/data/skills/bio-machine-learning-prediction-explanation/SKILL.md +162 -0
  201. package/data/skills/bio-machine-learning-survival-analysis/SKILL.md +176 -0
  202. package/data/skills/bio-metabolomics-lipidomics/SKILL.md +265 -0
  203. package/data/skills/bio-metabolomics-metabolite-annotation/SKILL.md +241 -0
  204. package/data/skills/bio-metabolomics-msdial-preprocessing/SKILL.md +308 -0
  205. package/data/skills/bio-metabolomics-normalization-qc/SKILL.md +283 -0
  206. package/data/skills/bio-metabolomics-pathway-mapping/SKILL.md +237 -0
  207. package/data/skills/bio-metabolomics-statistical-analysis/SKILL.md +276 -0
  208. package/data/skills/bio-metabolomics-targeted-analysis/SKILL.md +314 -0
  209. package/data/skills/bio-metabolomics-xcms-preprocessing/SKILL.md +268 -0
  210. package/data/skills/bio-metagenomics-abundance/SKILL.md +203 -0
  211. package/data/skills/bio-metagenomics-amr-detection/SKILL.md +293 -0
  212. package/data/skills/bio-metagenomics-functional-profiling/SKILL.md +252 -0
  213. package/data/skills/bio-metagenomics-kraken/SKILL.md +204 -0
  214. package/data/skills/bio-metagenomics-metaphlan/SKILL.md +214 -0
  215. package/data/skills/bio-metagenomics-strain-tracking/SKILL.md +292 -0
  216. package/data/skills/bio-metagenomics-visualization/SKILL.md +240 -0
  217. package/data/skills/bio-methylation-based-detection/SKILL.md +223 -0
  218. package/data/skills/bio-methylation-bismark-alignment/SKILL.md +195 -0
  219. package/data/skills/bio-methylation-calling/SKILL.md +200 -0
  220. package/data/skills/bio-methylation-dmr-detection/SKILL.md +211 -0
  221. package/data/skills/bio-methylation-methylkit/SKILL.md +219 -0
  222. package/data/skills/bio-microbiome-amplicon-processing/SKILL.md +137 -0
  223. package/data/skills/bio-microbiome-differential-abundance/SKILL.md +147 -0
  224. package/data/skills/bio-microbiome-diversity-analysis/SKILL.md +188 -0
  225. package/data/skills/bio-microbiome-functional-prediction/SKILL.md +153 -0
  226. package/data/skills/bio-microbiome-qiime2-workflow/SKILL.md +219 -0
  227. package/data/skills/bio-microbiome-taxonomy-assignment/SKILL.md +168 -0
  228. package/data/skills/bio-molecular-descriptors/SKILL.md +200 -0
  229. package/data/skills/bio-molecular-io/SKILL.md +188 -0
  230. package/data/skills/bio-motif-search/SKILL.md +354 -0
  231. package/data/skills/bio-multi-omics-data-harmonization/SKILL.md +228 -0
  232. package/data/skills/bio-multi-omics-mixomics-analysis/SKILL.md +221 -0
  233. package/data/skills/bio-multi-omics-mofa-integration/SKILL.md +225 -0
  234. package/data/skills/bio-multi-omics-similarity-network/SKILL.md +235 -0
  235. package/data/skills/bio-orchestrator/SKILL.md +133 -0
  236. package/data/skills/bio-paired-end-fastq/SKILL.md +334 -0
  237. package/data/skills/bio-pathway-enrichment-visualization/SKILL.md +278 -0
  238. package/data/skills/bio-pathway-go-enrichment/SKILL.md +218 -0
  239. package/data/skills/bio-pathway-gsea/SKILL.md +227 -0
  240. package/data/skills/bio-pathway-kegg-pathways/SKILL.md +234 -0
  241. package/data/skills/bio-pathway-reactome/SKILL.md +215 -0
  242. package/data/skills/bio-pathway-wikipathways/SKILL.md +255 -0
  243. package/data/skills/bio-pdb-geometric-analysis/SKILL.md +475 -0
  244. package/data/skills/bio-pdb-structure-io/SKILL.md +296 -0
  245. package/data/skills/bio-pdb-structure-modification/SKILL.md +448 -0
  246. package/data/skills/bio-pdb-structure-navigation/SKILL.md +335 -0
  247. package/data/skills/bio-phasing-imputation-genotype-imputation/SKILL.md +201 -0
  248. package/data/skills/bio-phasing-imputation-haplotype-phasing/SKILL.md +190 -0
  249. package/data/skills/bio-phasing-imputation-imputation-qc/SKILL.md +265 -0
  250. package/data/skills/bio-phasing-imputation-reference-panels/SKILL.md +203 -0
  251. package/data/skills/bio-phylo-distance-calculations/SKILL.md +307 -0
  252. package/data/skills/bio-phylo-modern-tree-inference/SKILL.md +274 -0
  253. package/data/skills/bio-phylo-tree-io/SKILL.md +252 -0
  254. package/data/skills/bio-phylo-tree-manipulation/SKILL.md +375 -0
  255. package/data/skills/bio-phylo-tree-visualization/SKILL.md +275 -0
  256. package/data/skills/bio-pileup-generation/SKILL.md +314 -0
  257. package/data/skills/bio-population-genetics-association-testing/SKILL.md +293 -0
  258. package/data/skills/bio-population-genetics-linkage-disequilibrium/SKILL.md +260 -0
  259. package/data/skills/bio-population-genetics-plink-basics/SKILL.md +338 -0
  260. package/data/skills/bio-population-genetics-population-structure/SKILL.md +352 -0
  261. package/data/skills/bio-population-genetics-scikit-allel-analysis/SKILL.md +306 -0
  262. package/data/skills/bio-population-genetics-selection-statistics/SKILL.md +251 -0
  263. package/data/skills/bio-primer-design-primer-basics/SKILL.md +289 -0
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@@ -0,0 +1,230 @@
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+ ---
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+ name: simulation-orchestrator
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+ description: Orchestrate multi-simulation campaigns including parameter sweeps, batch jobs, and result aggregation. Use for running parameter studies, managing simulation batches, tracking job status, combining results from multiple runs, or automating simulation workflows.
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+ allowed-tools: Read, Bash, Write, Grep, Glob
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+ ---
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+
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+ # Simulation Orchestrator
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+
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+ ## Goal
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+
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+ Provide tools to manage multi-simulation campaigns: generate parameter sweeps, track job execution status, and aggregate results from completed runs.
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+
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+ ## Requirements
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+
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+ - Python 3.10+
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+ - No external dependencies (uses Python standard library only)
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+ - Works on Linux, macOS, and Windows
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+
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+ ## Inputs to Gather
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+
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+ Before running orchestration scripts, collect from the user:
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+
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+ | Input | Description | Example |
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+ |-------|-------------|---------|
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+ | Base config | Template simulation configuration | `base_config.json` |
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+ | Parameter ranges | Parameters to sweep with bounds | `dt:[1e-4,1e-2],kappa:[0.1,1.0]` |
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+ | Sweep method | How to sample parameter space | `grid`, `lhs`, `linspace` |
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+ | Output directory | Where to store campaign files | `./campaign_001` |
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+ | Simulation command | Command to run each simulation | `python sim.py --config {config}` |
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+
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+ ## Decision Guidance
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+
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+ ### Choosing a Sweep Method
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+
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+ ```
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+ Need every combination (full factorial)?
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+ ├── YES → Use grid (warning: exponential growth with parameters)
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+ └── NO → Is space-filling coverage needed?
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+ ├── YES → Use lhs (Latin Hypercube Sampling)
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+ └── NO → Use linspace for uniform sampling per parameter
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+ ```
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+
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+ | Method | Best For | Sample Count |
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+ |--------|----------|--------------|
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+ | `grid` | Low dimensions (1-3), need exact corners | n^d (exponential) |
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+ | `linspace` | 1D sweeps, uniform spacing | n per parameter |
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+ | `lhs` | High dimensions, space-filling | user-specified budget |
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+
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+ ### Campaign Size Guidelines
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+
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+ | Parameters | Grid Points Each | Total Runs | Recommendation |
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+ |------------|------------------|------------|----------------|
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+ | 1 | 10 | 10 | Grid is fine |
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+ | 2 | 10 | 100 | Grid acceptable |
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+ | 3 | 10 | 1,000 | Consider LHS |
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+ | 4+ | 10 | 10,000+ | Use LHS or DOE |
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+
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+ ## Script Outputs (JSON Fields)
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+
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+ | Script | Output Fields |
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+ |--------|---------------|
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+ | `scripts/sweep_generator.py` | `configs`, `parameter_space`, `sweep_method`, `total_runs` |
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+ | `scripts/campaign_manager.py` | `campaign_id`, `status`, `jobs`, `progress` |
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+ | `scripts/job_tracker.py` | `job_id`, `status`, `start_time`, `end_time`, `exit_code` |
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+ | `scripts/result_aggregator.py` | `summary`, `statistics`, `best_run`, `failed_runs` |
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+
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+ ## Workflow
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+
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+ ### Step 1: Generate Parameter Sweep
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+
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+ Create configurations for all parameter combinations:
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+
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+ ```bash
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+ python3 scripts/sweep_generator.py \
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+ --base-config base_config.json \
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+ --params "dt:1e-4:1e-2:5,kappa:0.1:1.0:3" \
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+ --method linspace \
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+ --output-dir ./campaign_001 \
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+ --json
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+ ```
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+
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+ ### Step 2: Initialize Campaign
83
+
84
+ Create campaign tracking structure:
85
+
86
+ ```bash
87
+ python3 scripts/campaign_manager.py \
88
+ --action init \
89
+ --config-dir ./campaign_001 \
90
+ --command "python sim.py --config {config}" \
91
+ --json
92
+ ```
93
+
94
+ ### Step 3: Track Job Status
95
+
96
+ Monitor running jobs:
97
+
98
+ ```bash
99
+ python3 scripts/job_tracker.py \
100
+ --campaign-dir ./campaign_001 \
101
+ --update \
102
+ --json
103
+ ```
104
+
105
+ ### Step 4: Aggregate Results
106
+
107
+ Combine results from completed runs:
108
+
109
+ ```bash
110
+ python3 scripts/result_aggregator.py \
111
+ --campaign-dir ./campaign_001 \
112
+ --metric objective_value \
113
+ --json
114
+ ```
115
+
116
+ ## CLI Examples
117
+
118
+ ```bash
119
+ # Generate 5x3=15 runs varying dt (5 values) and kappa (3 values)
120
+ python3 scripts/sweep_generator.py \
121
+ --base-config sim.json \
122
+ --params "dt:1e-4:1e-2:5,kappa:0.1:1.0:3" \
123
+ --method linspace \
124
+ --output-dir ./sweep_001 \
125
+ --json
126
+
127
+ # Generate LHS samples for 4 parameters with budget of 20 runs
128
+ python3 scripts/sweep_generator.py \
129
+ --base-config sim.json \
130
+ --params "dt:1e-4:1e-2,kappa:0.1:1.0,M:1e-6:1e-4,W:0.5:2.0" \
131
+ --method lhs \
132
+ --samples 20 \
133
+ --output-dir ./lhs_001 \
134
+ --json
135
+
136
+ # Check campaign status
137
+ python3 scripts/campaign_manager.py \
138
+ --action status \
139
+ --config-dir ./sweep_001 \
140
+ --json
141
+
142
+ # Get summary statistics from completed runs
143
+ python3 scripts/result_aggregator.py \
144
+ --campaign-dir ./sweep_001 \
145
+ --metric final_energy \
146
+ --json
147
+ ```
148
+
149
+ ## Conversational Workflow Example
150
+
151
+ **User**: I want to run a parameter sweep on dt and kappa for my phase-field simulation. I want to try 5 values of dt between 1e-4 and 1e-2, and 4 values of kappa between 0.1 and 1.0.
152
+
153
+ **Agent workflow**:
154
+ 1. Calculate total runs: 5 x 4 = 20 runs
155
+ 2. Generate sweep configurations:
156
+ ```bash
157
+ python3 scripts/sweep_generator.py \
158
+ --base-config simulation.json \
159
+ --params "dt:1e-4:1e-2:5,kappa:0.1:1.0:4" \
160
+ --method linspace \
161
+ --output-dir ./dt_kappa_sweep \
162
+ --json
163
+ ```
164
+ 3. Initialize campaign:
165
+ ```bash
166
+ python3 scripts/campaign_manager.py \
167
+ --action init \
168
+ --config-dir ./dt_kappa_sweep \
169
+ --command "python phase_field.py --config {config}" \
170
+ --json
171
+ ```
172
+ 4. After user runs simulations, aggregate results:
173
+ ```bash
174
+ python3 scripts/result_aggregator.py \
175
+ --campaign-dir ./dt_kappa_sweep \
176
+ --metric interface_width \
177
+ --json
178
+ ```
179
+
180
+ ## Error Handling
181
+
182
+ | Error | Cause | Resolution |
183
+ |-------|-------|------------|
184
+ | `Base config not found` | Invalid file path | Verify base config file exists |
185
+ | `Invalid parameter format` | Malformed param string | Use format `name:min:max:count` or `name:min:max` |
186
+ | `Output directory exists` | Would overwrite | Use `--force` or choose new directory |
187
+ | `No completed jobs` | No results to aggregate | Wait for jobs to complete or check for failures |
188
+ | `Metric not found` | Result files missing field | Verify metric name in result JSON |
189
+
190
+ ## Integration with Other Skills
191
+
192
+ The simulation-orchestrator works with other simulation-workflow skills:
193
+
194
+ ```
195
+ parameter-optimization simulation-orchestrator
196
+ │ │
197
+ │ DOE samples ────────────────>│ Generate configs
198
+ │ │
199
+ │ │ Run simulations
200
+ │ │
201
+ │<──────────────────────────── │ Aggregate results
202
+ │ │
203
+ │ Sensitivity analysis │
204
+ │ Optimizer selection │
205
+ ```
206
+
207
+ ### Typical Combined Workflow
208
+
209
+ 1. Use `parameter-optimization/doe_generator.py` to get sample points
210
+ 2. Use `simulation-orchestrator/sweep_generator.py` to create configs
211
+ 3. Run simulations (user's responsibility)
212
+ 4. Use `simulation-orchestrator/result_aggregator.py` to collect results
213
+ 5. Use `parameter-optimization/sensitivity_summary.py` to analyze
214
+
215
+ ## Limitations
216
+
217
+ - **Not a job scheduler**: Does not submit jobs to SLURM/PBS; generates configs and tracks status
218
+ - **No parallel execution**: User must run simulations externally (can use GNU parallel, SLURM, etc.)
219
+ - **File-based tracking**: Status tracked via files; no database or real-time monitoring
220
+ - **Local filesystem**: Assumes all files accessible from local machine
221
+
222
+ ## References
223
+
224
+ - `references/campaign_patterns.md` - Common campaign structures
225
+ - `references/sweep_strategies.md` - Parameter sweep design guidance
226
+ - `references/aggregation_methods.md` - Result aggregation techniques
227
+
228
+ ## Version History
229
+
230
+ - **v1.0.0** (2024-12-24): Initial release with sweep, campaign, tracking, and aggregation
@@ -0,0 +1,195 @@
1
+ ---
2
+ name: simulation-validator
3
+ description: Validate simulations before, during, and after execution. Use for pre-flight checks, runtime monitoring, post-run validation, diagnosing failed simulations, checking convergence, detecting NaN/Inf, or verifying mass/energy conservation.
4
+ allowed-tools: Read, Bash, Write, Grep, Glob
5
+ ---
6
+
7
+ # Simulation Validator
8
+
9
+ ## Goal
10
+
11
+ Provide a three-stage validation protocol: pre-flight checks, runtime monitoring, and post-flight validation for materials simulations.
12
+
13
+ ## Requirements
14
+
15
+ - Python 3.8+
16
+ - No external dependencies (uses Python standard library only)
17
+ - Works on Linux, macOS, and Windows
18
+
19
+ ## Inputs to Gather
20
+
21
+ Before running validation scripts, collect from the user:
22
+
23
+ | Input | Description | Example |
24
+ |-------|-------------|---------|
25
+ | Config file | Simulation configuration (JSON/YAML) | `simulation.json` |
26
+ | Log file | Runtime output log | `simulation.log` |
27
+ | Metrics file | Post-run metrics (JSON) | `results.json` |
28
+ | Required params | Parameters that must exist | `dt,dx,kappa` |
29
+ | Valid ranges | Parameter bounds | `dt:1e-6:1e-2` |
30
+
31
+ ## Decision Guidance
32
+
33
+ ### When to Run Each Stage
34
+
35
+ ```
36
+ Is simulation about to start?
37
+ ├── YES → Run Stage 1: preflight_checker.py
38
+ │ └── BLOCK status? → Fix issues, do NOT run simulation
39
+ │ └── WARN status? → Review warnings, document if accepted
40
+ │ └── PASS status? → Proceed to run simulation
41
+
42
+ Is simulation running?
43
+ ├── YES → Run Stage 2: runtime_monitor.py (periodically)
44
+ │ └── Alerts? → Consider stopping, check parameters
45
+
46
+ Has simulation finished?
47
+ ├── YES → Run Stage 3: result_validator.py
48
+ │ └── Failed checks? → Do NOT use results
49
+ │ → Run failure_diagnoser.py
50
+ │ └── All passed? → Results are valid
51
+ ```
52
+
53
+ ### Choosing Validation Thresholds
54
+
55
+ | Metric | Conservative | Standard | Relaxed |
56
+ |--------|--------------|----------|---------|
57
+ | Mass tolerance | 1e-6 | 1e-3 | 1e-2 |
58
+ | Residual growth | 2x | 10x | 100x |
59
+ | dt reduction | 10x | 100x | 1000x |
60
+
61
+ ## Script Outputs (JSON Fields)
62
+
63
+ | Script | Output Fields |
64
+ |--------|---------------|
65
+ | `scripts/preflight_checker.py` | `report.status`, `report.blockers`, `report.warnings` |
66
+ | `scripts/runtime_monitor.py` | `alerts`, `residual_stats`, `dt_stats` |
67
+ | `scripts/result_validator.py` | `checks`, `confidence_score`, `failed_checks` |
68
+ | `scripts/failure_diagnoser.py` | `probable_causes`, `recommended_fixes` |
69
+
70
+ ## Three-Stage Validation Protocol
71
+
72
+ ### Stage 1: Pre-flight (Before Simulation)
73
+
74
+ 1. Run `scripts/preflight_checker.py --config simulation.json`
75
+ 2. **BLOCK status**: Stop immediately, fix all blocker issues
76
+ 3. **WARN status**: Review warnings, document accepted risks
77
+ 4. **PASS status**: Proceed to simulation
78
+
79
+ ```bash
80
+ python3 scripts/preflight_checker.py \
81
+ --config simulation.json \
82
+ --required dt,dx,kappa \
83
+ --ranges "dt:1e-6:1e-2,dx:1e-4:1e-1" \
84
+ --min-free-gb 1.0 \
85
+ --json
86
+ ```
87
+
88
+ ### Stage 2: Runtime (During Simulation)
89
+
90
+ 1. Run `scripts/runtime_monitor.py --log simulation.log` periodically
91
+ 2. Configure alert thresholds based on problem type
92
+ 3. Stop simulation if critical alerts appear
93
+
94
+ ```bash
95
+ python3 scripts/runtime_monitor.py \
96
+ --log simulation.log \
97
+ --residual-growth 10.0 \
98
+ --dt-drop 100.0 \
99
+ --json
100
+ ```
101
+
102
+ ### Stage 3: Post-flight (After Simulation)
103
+
104
+ 1. Run `scripts/result_validator.py --metrics results.json`
105
+ 2. **All checks PASS**: Results are valid for analysis
106
+ 3. **Any check FAIL**: Do NOT use results, diagnose failure
107
+
108
+ ```bash
109
+ python3 scripts/result_validator.py \
110
+ --metrics results.json \
111
+ --bound-min 0.0 \
112
+ --bound-max 1.0 \
113
+ --mass-tol 1e-3 \
114
+ --json
115
+ ```
116
+
117
+ ### Failure Diagnosis
118
+
119
+ When validation fails:
120
+
121
+ ```bash
122
+ python3 scripts/failure_diagnoser.py --log simulation.log --json
123
+ ```
124
+
125
+ ## Conversational Workflow Example
126
+
127
+ **User**: My phase field simulation crashed after 1000 steps. Can you help me figure out why?
128
+
129
+ **Agent workflow**:
130
+ 1. First, check the log for obvious errors:
131
+ ```bash
132
+ python3 scripts/failure_diagnoser.py --log simulation.log --json
133
+ ```
134
+ 2. If diagnosis suggests numerical blow-up, check runtime stats:
135
+ ```bash
136
+ python3 scripts/runtime_monitor.py --log simulation.log --json
137
+ ```
138
+ 3. Recommend fixes based on findings:
139
+ - If residual grew rapidly → reduce time step
140
+ - If dt collapsed → check stability conditions
141
+ - If NaN detected → check initial conditions
142
+
143
+ ## Error Handling
144
+
145
+ | Error | Cause | Resolution |
146
+ |-------|-------|------------|
147
+ | `Config not found` | File path invalid | Verify config path exists |
148
+ | `Non-numeric value` | Parameter is not a number | Fix config file format |
149
+ | `out of range` | Parameter outside bounds | Adjust parameter or bounds |
150
+ | `Output directory not writable` | Permission issue | Check directory permissions |
151
+ | `Insufficient disk space` | Disk nearly full | Free up space or reduce output |
152
+
153
+ ## Interpretation Guidance
154
+
155
+ ### Status Meanings
156
+
157
+ | Status | Meaning | Action |
158
+ |--------|---------|--------|
159
+ | PASS | All checks passed | Proceed with confidence |
160
+ | WARN | Non-critical issues found | Review and document |
161
+ | BLOCK | Critical issues found | Must fix before proceeding |
162
+
163
+ ### Confidence Score Interpretation
164
+
165
+ | Score | Meaning |
166
+ |-------|---------|
167
+ | 1.0 | All validation checks passed |
168
+ | 0.75+ | Most checks passed, minor issues |
169
+ | 0.5-0.75 | Significant issues, review carefully |
170
+ | < 0.5 | Major problems, do not trust results |
171
+
172
+ ### Common Failure Patterns
173
+
174
+ | Pattern in Log | Likely Cause | Recommended Fix |
175
+ |----------------|--------------|-----------------|
176
+ | NaN, Inf, overflow | Numerical instability | Reduce dt, increase damping |
177
+ | max iterations, did not converge | Solver failure | Tune preconditioner, tolerances |
178
+ | out of memory | Memory exhaustion | Reduce mesh, enable out-of-core |
179
+ | dt reduced | Adaptive stepping triggered | May be okay if controlled |
180
+
181
+ ## Limitations
182
+
183
+ - **Not a real-time monitor**: Scripts analyze logs after-the-fact
184
+ - **Regex-based**: Log parsing depends on pattern matching; may miss unusual formats
185
+ - **No automatic fixes**: Scripts diagnose but don't modify simulations
186
+
187
+ ## References
188
+
189
+ - `references/validation_protocol.md` - Detailed checklist and criteria
190
+ - `references/log_patterns.md` - Common failure signatures and regex patterns
191
+
192
+ ## Version History
193
+
194
+ - **v1.1.0** (2024-12-24): Enhanced documentation, decision guidance, Windows compatibility
195
+ - **v1.0.0**: Initial release with 4 validation scripts
@@ -0,0 +1,129 @@
1
+ ---
2
+ name: single-cell-annotation-skills-with-omicverse
3
+ title: Single-cell annotation skills with omicverse
4
+ description: Guide Claude through SCSA, MetaTiME, CellVote, CellMatch, GPTAnno, and weighted KNN transfer workflows for annotating single-cell modalities.
5
+ ---
6
+
7
+ # Single-cell annotation skills with omicverse
8
+
9
+ ## Overview
10
+ Use this skill to reproduce and adapt the single-cell annotation playbook captured in omicverse tutorials: SCSA [`t_cellanno.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_cellanno.ipynb), MetaTiME [`t_metatime.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_metatime.ipynb), CellVote [`t_cellvote.md`](../../../omicverse_guide/docs/Tutorials-single/t_cellvote.md) & [`t_cellvote_pbmc3k.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_cellvote_pbmc3k.ipynb), CellMatch [`t_cellmatch.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_cellmatch.ipynb), GPTAnno [`t_gptanno.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_gptanno.ipynb), and label transfer [`t_anno_trans.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_anno_trans.ipynb). Each section below highlights required inputs, training/inference steps, and how to read the outputs.
11
+
12
+ ## Instructions
13
+ 1. **SCSA automated cluster annotation**
14
+ - *Data requirements*: PBMC3k raw counts from 10x Genomics (`pbmc3k_filtered_gene_bc_matrices.tar.gz`) or the processed `sample/rna.h5ad`. Download instructions are embedded in the notebook; unpack to `data/filtered_gene_bc_matrices/hg19/`. Ensure an SCSA SQLite database is available (e.g. `pySCSA_2024_v1_plus.db` from the Figshare/Drive links listed in the tutorial) and point `model_path` to its location.
15
+ - *Preprocessing & model fit*: Load with `sc.read_10x_mtx`, run QC (`ov.pp.qc`), normalization and HVG selection (`ov.pp.preprocess`), scaling (`ov.pp.scale`), PCA (`ov.pp.pca`), neighbors, Leiden clustering, and compute rank markers (`sc.tl.rank_genes_groups`). Instantiate `scsa = ov.single.pySCSA(...)` choosing `target='cellmarker'` or `'panglaodb'`, tissue scope, and thresholds (`foldchange`, `pvalue`).
16
+ - *Inference & interpretation*: Call `scsa.cell_anno(clustertype='leiden', result_key='scsa_celltype_cellmarker')` or `scsa.cell_auto_anno` to append predictions to `adata.obs`. Compare to manual marker-based labels via `ov.utils.embedding` or `sc.pl.dotplot`, inspect marker dictionaries (`ov.single.get_celltype_marker`), and query supported tissues with `scsa.get_model_tissue()`. Use the ROI/ROE helpers (`ov.utils.roe`, `ov.utils.plot_cellproportion`) to validate abundance trends.
17
+
18
+ 2. **MetaTiME tumour microenvironment states**
19
+ - *Data requirements*: Batched TME AnnData with an scVI latent embedding. The tutorial uses `TiME_adata_scvi.h5ad` from Figshare (`https://figshare.com/ndownloader/files/41440050`). If starting from counts, run scVI (`scvi.model.SCVI`) first to populate `adata.obsm['X_scVI']`.
20
+ - *Preprocessing & model fit*: Optionally subset to non-malignant cells via `adata.obs['isTME']`. Rebuild neighbors on the latent representation (`sc.pp.neighbors(adata, use_rep="X_scVI")`) and embed with pymde (`adata.obsm['X_mde'] = ov.utils.mde(...)`). Initialise `TiME_object = ov.single.MetaTiME(adata, mode='table')` and, if finer granularity is desired, over-cluster with `TiME_object.overcluster(resolution=8, clustercol='overcluster')`.
21
+ - *Inference & interpretation*: Run `TiME_object.predictTiME(save_obs_name='MetaTiME')` to assign minor states and `Major_MetaTiME`. Visualise using `TiME_object.plot` or `sc.pl.embedding`. Interpret the outputs by comparing cluster-level distributions and confirming that MetaTiME and Major_MetaTiME columns align with expected niches.
22
+
23
+ 3. **CellVote consensus labelling**
24
+ - *Data requirements*: A clustered AnnData (e.g. PBMC3k stored as `CELLVOTE_PBMC3K` env var or `data/pbmc3k.h5ad`) plus at least two precomputed annotation columns (simulated in the tutorial as `scsa_annotation`, `gpt_celltype`, `gbi_celltype`). Prepare per-cluster marker genes via `sc.tl.rank_genes_groups`.
25
+ - *Preprocessing & model fit*: After standard preprocessing (normalize, log1p, HVGs, PCA, neighbors, Leiden) build a marker dictionary `marker_dict = top_markers_from_rgg(adata, 'leiden', topn=10)` or via `ov.single.get_celltype_marker`. Instantiate `cv = ov.single.CellVote(adata)`.
26
+ - *Inference & interpretation*: Call `cv.vote(clusters_key='leiden', cluster_markers=marker_dict, celltype_keys=[...], species='human', organization='PBMC', provider='openai', model='gpt-4o-mini')`. Offline examples monkey-patch arbitration to avoid API calls; online voting requires valid credentials. Final consensus labels live in `adata.obs['CellVote_celltype']`. Compare each cluster’s majority vote with the input sources (`adata.obs[['leiden', 'scsa_annotation', ...]]`) to justify decisions.
27
+
28
+ 4. **CellMatch ontology mapping**
29
+ - *Data requirements*: Annotated AnnData such as `pertpy.dt.haber_2017_regions()` with `adata.obs['cell_label']`. Download Cell Ontology JSON (`cl.json`) via `ov.single.download_cl(...)` or manual links, and optionally Cell Taxonomy resources (`Cell_Taxonomy_resource.txt`). Ensure access to a SentenceTransformer model (`sentence-transformers/all-MiniLM-L6-v2`, `BAAI/bge-base-en-v1.5`, etc.), downloading to `local_model_dir` if offline.
30
+ - *Preprocessing & model fit*: Create the mapper with `ov.single.CellOntologyMapper(cl_obo_file='new_ontology/cl.json', model_name='sentence-transformers/all-MiniLM-L6-v2', local_model_dir='./my_models')`. Run `mapper.map_adata(...)` to assign ontology-derived labels/IDs, optionally enabling taxonomy matching (`use_taxonomy=True` after calling `load_cell_taxonomy_resource`).
31
+ - *Inference & interpretation*: Explore mapping summaries (`mapper.print_mapping_summary_taxonomy`) and inspect embeddings coloured by `cell_ontology`, `cell_ontology_cl_id`, or `enhanced_cell_ontology`. Use helper queries such as `mapper.find_similar_cells('T helper cell')`, `mapper.get_cell_info(...)`, and category browsing to validate ontology coverage.
32
+
33
+ 5. **GPTAnno LLM-powered annotation**
34
+ - *Data requirements*: The same PBMC3k dataset (raw matrix or `.h5ad`) and cluster assignments. Access to an LLM endpoint—configure `AGI_API_KEY` for OpenAI-compatible providers (`provider='openai'`, `'qwen'`, `'kimi'`, etc.), or supply a local model path for `ov.single.gptcelltype_local`.
35
+ - *Preprocessing & model fit*: Follow the QC, normalization, HVG, scaling, PCA, neighbor, Leiden, and marker discovery steps described above (reusing outputs from the SCSA workflow). Build the marker dictionary automatically with `ov.single.get_celltype_marker(adata, clustertype='leiden', rank=True, key='rank_genes_groups', foldchange=2, topgenenumber=5)`.
36
+ - *Inference & interpretation*: Invoke `ov.single.gptcelltype(...)` specifying tissue/species context and desired provider/model. Post-process responses to keep clean labels (`result[key].split(': ')[-1]...`) and write them to `adata.obs['gpt_celltype']`. Compare embeddings (`ov.pl.embedding(..., color=['leiden','gpt_celltype'])`) to verify cluster identities. If operating offline, call `ov.single.gptcelltype_local` with a downloaded instruction-tuned checkpoint.
37
+
38
+ 6. **Weighted KNN annotation transfer**
39
+ - *Data requirements*: Cross-modal GLUE outputs with aligned embeddings, e.g. `data/analysis_lymph/rna-emb.h5ad` (annotated RNA) and `data/analysis_lymph/atac-emb.h5ad` (query ATAC) where both contain `obsm['X_glue']`.
40
+ - *Preprocessing & model fit*: Load both modalities, optionally concatenate for QC plots, and compute a shared low-dimensional embedding with `ov.utils.mde`. Train a neighbour model using `ov.utils.weighted_knn_trainer(train_adata=rna, train_adata_emb='X_glue', n_neighbors=15)`.
41
+ - *Inference & interpretation*: Transfer labels via `labels, uncert = ov.utils.weighted_knn_transfer(query_adata=atac, query_adata_emb='X_glue', label_keys='major_celltype', knn_model=knn_transformer, ref_adata_obs=rna.obs)`. Store predictions in `atac.obs['transf_celltype']` and uncertainties in `atac.obs['transf_celltype_unc']`; copy to `major_celltype` if you want consistent naming. Visualise (`ov.utils.embedding`) and inspect uncertainty to flag ambiguous cells.
42
+
43
+ ## Critical API Reference - EXACT Function Signatures
44
+
45
+ ### pySCSA - IMPORTANT: Parameter is `clustertype`, NOT `cluster`
46
+
47
+ **CORRECT usage:**
48
+ ```python
49
+ # Step 1: Initialize pySCSA
50
+ scsa = ov.single.pySCSA(
51
+ adata,
52
+ foldchange=1.5,
53
+ pvalue=0.01,
54
+ species='Human',
55
+ tissue='All',
56
+ target='cellmarker' # or 'panglaodb'
57
+ )
58
+
59
+ # Step 2: Run annotation - NOTE: use clustertype='leiden', NOT cluster='leiden'!
60
+ anno_result = scsa.cell_anno(clustertype='leiden', cluster='all')
61
+
62
+ # Step 3: Add cell type labels to adata.obs
63
+ scsa.cell_auto_anno(adata, clustertype='leiden', key='scsa_celltype')
64
+ # Results are stored in adata.obs['scsa_celltype']
65
+ ```
66
+
67
+ **WRONG - DO NOT USE:**
68
+ ```python
69
+ # WRONG! 'cluster' is NOT a valid parameter for cell_auto_anno!
70
+ # scsa.cell_auto_anno(adata, cluster='leiden') # ERROR!
71
+ ```
72
+
73
+ ### COSG Marker Genes - Results stored in adata.uns, NOT adata.obs
74
+
75
+ **CORRECT usage:**
76
+ ```python
77
+ # Step 1: Run COSG marker gene identification
78
+ ov.single.cosg(adata, groupby='leiden', n_genes_user=50)
79
+
80
+ # Step 2: Access results from adata.uns (NOT adata.obs!)
81
+ marker_names = adata.uns['rank_genes_groups']['names'] # DataFrame with cluster columns
82
+ marker_scores = adata.uns['rank_genes_groups']['scores']
83
+
84
+ # Step 3: Get top markers for specific cluster
85
+ cluster_0_markers = adata.uns['rank_genes_groups']['names']['0'][:10].tolist()
86
+
87
+ # Step 4: To create celltype column, manually map clusters to cell types
88
+ cluster_to_celltype = {
89
+ '0': 'T cells',
90
+ '1': 'B cells',
91
+ '2': 'Monocytes',
92
+ }
93
+ adata.obs['cosg_celltype'] = adata.obs['leiden'].map(cluster_to_celltype)
94
+ ```
95
+
96
+ **WRONG - DO NOT USE:**
97
+ ```python
98
+ # WRONG! COSG does NOT create adata.obs columns directly!
99
+ # adata.obs['cosg_celltype'] # This key does NOT exist after running COSG!
100
+ # adata.uns['cosg_celltype'] # This key also does NOT exist!
101
+ ```
102
+
103
+ ### Common Pitfalls to Avoid
104
+
105
+ 1. **pySCSA parameter confusion**:
106
+ - `clustertype` = which obs column contains cluster labels (e.g., 'leiden')
107
+ - `cluster` = which specific clusters to annotate ('all' or specific cluster IDs)
108
+ - These are DIFFERENT parameters!
109
+
110
+ 2. **COSG result access**:
111
+ - COSG is a marker gene finder, NOT a cell type annotator
112
+ - Results are per-cluster gene rankings stored in `adata.uns['rank_genes_groups']`
113
+ - To assign cell types, you must manually map clusters to cell types based on markers
114
+
115
+ 3. **Result storage patterns in OmicVerse**:
116
+ - Cell type annotations → `adata.obs['<key>']`
117
+ - Marker gene results → `adata.uns['<key>']` (includes 'names', 'scores', 'logfoldchanges')
118
+ - Differential expression → `adata.uns['rank_genes_groups']`
119
+
120
+ ## Examples
121
+ - "Run SCSA with both CellMarker and PanglaoDB references on PBMC3k, then benchmark against manual marker assignments before feeding the results into CellVote."
122
+ - "Annotate tumour microenvironment states in the MetaTiME Figshare dataset, highlight Major_MetaTiME classes, and export the label distribution per patient."
123
+ - "Download Cell Ontology resources, map `haber_2017_regions` clusters to ontology terms, and enrich ambiguous clusters using Cell Taxonomy hints."
124
+ - "Propagate RNA-derived `major_celltype` labels onto GLUE-integrated ATAC cells and report clusters with high transfer uncertainty."
125
+
126
+ ## References
127
+ - Tutorials and notebooks: [`t_cellanno.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_cellanno.ipynb), [`t_metatime.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_metatime.ipynb), [`t_cellvote.md`](../../../omicverse_guide/docs/Tutorials-single/t_cellvote.md), [`t_cellvote_pbmc3k.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_cellvote_pbmc3k.ipynb), [`t_cellmatch.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_cellmatch.ipynb), [`t_gptanno.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_gptanno.ipynb), [`t_anno_trans.ipynb`](../../../omicverse_guide/docs/Tutorials-single/t_anno_trans.ipynb).
128
+ - Sample data & assets: PBMC3k matrix from 10x Genomics, MetaTiME `TiME_adata_scvi.h5ad` (Figshare), SCSA database downloads, GLUE embeddings under `data/analysis_lymph/`, Cell Ontology `cl.json`, and Cell Taxonomy resource.
129
+ - Quick copy commands: [`reference.md`](reference.md).