@pikaa-ai/pikaa 0.3.1 → 0.3.4

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 (1870) hide show
  1. package/dist/cli.js +1169 -601
  2. package/dist/index.js +525 -204
  3. package/package.json +5 -3
  4. package/skills/adaptyv/references/api-endpoints.md +0 -690
  5. package/skills/aeon/references/anomaly_detection.md +0 -154
  6. package/skills/aeon/references/classification.md +0 -144
  7. package/skills/aeon/references/clustering.md +0 -123
  8. package/skills/aeon/references/datasets_benchmarking.md +0 -392
  9. package/skills/aeon/references/distances.md +0 -256
  10. package/skills/aeon/references/forecasting.md +0 -109
  11. package/skills/aeon/references/networks.md +0 -289
  12. package/skills/aeon/references/regression.md +0 -118
  13. package/skills/aeon/references/segmentation.md +0 -163
  14. package/skills/aeon/references/similarity_search.md +0 -187
  15. package/skills/aeon/references/transformations.md +0 -246
  16. package/skills/analytical-method-validation/assets/validation-protocol-template.md +0 -106
  17. package/skills/analytical-method-validation/assets/validation-report-template.md +0 -116
  18. package/skills/analytical-method-validation/references/compendial-and-clsi.md +0 -96
  19. package/skills/analytical-method-validation/references/framework-selection.md +0 -87
  20. package/skills/analytical-method-validation/references/ich-m10-bioanalytical.md +0 -123
  21. package/skills/analytical-method-validation/references/ich-q2r2.md +0 -229
  22. package/skills/analytical-method-validation/references/source-ledger.md +0 -125
  23. package/skills/analytical-method-validation/references/statistics.md +0 -209
  24. package/skills/analytical-method-validation/scripts/_catalog.py +0 -499
  25. package/skills/analytical-method-validation/scripts/_common.py +0 -955
  26. package/skills/analytical-method-validation/scripts/check_accuracy_precision.py +0 -328
  27. package/skills/analytical-method-validation/scripts/check_bioanalytical_run.py +0 -293
  28. package/skills/analytical-method-validation/scripts/check_detection_limits.py +0 -310
  29. package/skills/analytical-method-validation/scripts/check_response.py +0 -243
  30. package/skills/analytical-method-validation/scripts/compare_methods.py +0 -215
  31. package/skills/analytical-method-validation/scripts/plan_validation.py +0 -381
  32. package/skills/anndata/references/best_practices.md +0 -532
  33. package/skills/anndata/references/concatenation.md +0 -399
  34. package/skills/anndata/references/data_structure.md +0 -314
  35. package/skills/anndata/references/io_operations.md +0 -466
  36. package/skills/anndata/references/manipulation.md +0 -516
  37. package/skills/arbor/references/arbor-upstream.md +0 -91
  38. package/skills/arbor/references/executor-brief.md +0 -68
  39. package/skills/arbor/references/htr-methodology.md +0 -177
  40. package/skills/arbor/references/report-template.md +0 -39
  41. package/skills/arbor/scripts/tree.py +0 -564
  42. package/skills/arboreto/references/algorithms.md +0 -152
  43. package/skills/arboreto/references/basic_inference.md +0 -181
  44. package/skills/arboreto/references/distributed_computing.md +0 -242
  45. package/skills/arboreto/scripts/basic_grn_inference.py +0 -107
  46. package/skills/astropy/references/coordinates.md +0 -280
  47. package/skills/astropy/references/cosmology.md +0 -309
  48. package/skills/astropy/references/fits.md +0 -398
  49. package/skills/astropy/references/tables.md +0 -495
  50. package/skills/astropy/references/time.md +0 -412
  51. package/skills/astropy/references/units.md +0 -178
  52. package/skills/astropy/references/wcs_and_other_modules.md +0 -377
  53. package/skills/autoskill/config.yaml +0 -53
  54. package/skills/autoskill/references/https-proxy.md +0 -62
  55. package/skills/autoskill/references/screenpipe-config.yaml +0 -61
  56. package/skills/autoskill/scripts/autoskill.py +0 -35
  57. package/skills/autoskill/scripts/backends.py +0 -116
  58. package/skills/autoskill/scripts/cluster.py +0 -54
  59. package/skills/autoskill/scripts/doctor.py +0 -108
  60. package/skills/autoskill/scripts/fetch_window.py +0 -33
  61. package/skills/autoskill/scripts/match_skills.py +0 -46
  62. package/skills/autoskill/scripts/promote.py +0 -58
  63. package/skills/autoskill/scripts/redact.py +0 -40
  64. package/skills/autoskill/scripts/run.py +0 -194
  65. package/skills/autoskill/scripts/synthesize.py +0 -72
  66. package/skills/benchling-integration/references/api_endpoints.md +0 -883
  67. package/skills/benchling-integration/references/authentication.md +0 -390
  68. package/skills/benchling-integration/references/core_capabilities.md +0 -355
  69. package/skills/benchling-integration/references/eventbridge.md +0 -255
  70. package/skills/benchling-integration/references/sdk_reference.md +0 -772
  71. package/skills/bids/references/beps.yml +0 -637
  72. package/skills/bids/references/bids_schema.json +0 -21015
  73. package/skills/bids/references/bids_specification.md +0 -165
  74. package/skills/bids/references/conversion_tools.md +0 -475
  75. package/skills/bids/references/core_workflows.md +0 -552
  76. package/skills/bids/references/metadata_fields.md +0 -365
  77. package/skills/bids/scripts/update_schema.py +0 -89
  78. package/skills/biopython/references/advanced.md +0 -580
  79. package/skills/biopython/references/alignment.md +0 -377
  80. package/skills/biopython/references/blast.md +0 -463
  81. package/skills/biopython/references/databases.md +0 -492
  82. package/skills/biopython/references/phylogenetics.md +0 -566
  83. package/skills/biopython/references/sequence_io.md +0 -289
  84. package/skills/biopython/references/structure.md +0 -564
  85. package/skills/bioservices/references/identifier_mapping.md +0 -685
  86. package/skills/bioservices/references/services_reference.md +0 -638
  87. package/skills/bioservices/references/workflow_patterns.md +0 -813
  88. package/skills/bioservices/scripts/batch_id_converter.py +0 -347
  89. package/skills/bioservices/scripts/compound_cross_reference.py +0 -387
  90. package/skills/bioservices/scripts/pathway_analysis.py +0 -309
  91. package/skills/bioservices/scripts/protein_analysis_workflow.py +0 -441
  92. package/skills/bulk-rnaseq/references/counts-and-handoff.md +0 -91
  93. package/skills/bulk-rnaseq/references/design-and-qc.md +0 -68
  94. package/skills/bulk-rnaseq/references/upstream-manual.md +0 -128
  95. package/skills/bulk-rnaseq/references/upstream-nfcore.md +0 -108
  96. package/skills/bulk-rnaseq/scripts/build_counts_matrix.py +0 -203
  97. package/skills/bulk-rnaseq/scripts/validate_samplesheet.py +0 -206
  98. package/skills/cellxgene-census/references/census_schema.md +0 -218
  99. package/skills/cellxgene-census/references/common_patterns.md +0 -368
  100. package/skills/cellxgene-census/references/core_workflow_patterns.md +0 -297
  101. package/skills/cirq/references/building.md +0 -307
  102. package/skills/cirq/references/experiments.md +0 -572
  103. package/skills/cirq/references/hardware.md +0 -527
  104. package/skills/cirq/references/noise.md +0 -514
  105. package/skills/cirq/references/simulation.md +0 -353
  106. package/skills/cirq/references/transformation.md +0 -416
  107. package/skills/citation-management/assets/bibtex_template.bib +0 -264
  108. package/skills/citation-management/assets/citation_checklist.md +0 -386
  109. package/skills/citation-management/references/best_practices.md +0 -91
  110. package/skills/citation-management/references/bibtex_formatting.md +0 -908
  111. package/skills/citation-management/references/citation_validation.md +0 -835
  112. package/skills/citation-management/references/core_workflow.md +0 -569
  113. package/skills/citation-management/references/example_workflows.md +0 -126
  114. package/skills/citation-management/references/google_scholar_search.md +0 -732
  115. package/skills/citation-management/references/metadata_extraction.md +0 -870
  116. package/skills/citation-management/references/pubmed_search.md +0 -839
  117. package/skills/citation-management/references/script_reference.md +0 -250
  118. package/skills/citation-management/references/search_strategies.md +0 -110
  119. package/skills/citation-management/scripts/_common.py +0 -331
  120. package/skills/citation-management/scripts/doi_to_bibtex.py +0 -204
  121. package/skills/citation-management/scripts/extract_metadata.py +0 -690
  122. package/skills/citation-management/scripts/format_bibtex.py +0 -356
  123. package/skills/citation-management/scripts/search_google_scholar.py +0 -268
  124. package/skills/citation-management/scripts/search_openalex.py +0 -297
  125. package/skills/citation-management/scripts/search_pubmed.py +0 -419
  126. package/skills/citation-management/scripts/validate_citations.py +0 -688
  127. package/skills/clinical-decision-support/assets/aggregate_cohort_table_template.json +0 -114
  128. package/skills/clinical-decision-support/assets/aggregate_model_evaluation_template.json +0 -115
  129. package/skills/clinical-decision-support/assets/artifact_intended_use_template.json +0 -81
  130. package/skills/clinical-decision-support/assets/decision_logic_traceability_template.json +0 -108
  131. package/skills/clinical-decision-support/assets/deidentification_checklist_template.json +0 -176
  132. package/skills/clinical-decision-support/assets/evidence_profile_template.json +0 -139
  133. package/skills/clinical-decision-support/assets/survival_analysis_plan_template.json +0 -134
  134. package/skills/clinical-decision-support/references/cohort_evaluation.md +0 -142
  135. package/skills/clinical-decision-support/references/decision_logic_traceability.md +0 -146
  136. package/skills/clinical-decision-support/references/evidence_profiles.md +0 -153
  137. package/skills/clinical-decision-support/references/model_biomarker_evaluation.md +0 -152
  138. package/skills/clinical-decision-support/references/privacy_and_disclosure.md +0 -144
  139. package/skills/clinical-decision-support/references/regulatory_and_governance.md +0 -104
  140. package/skills/clinical-decision-support/references/safety_and_scope.md +0 -103
  141. package/skills/clinical-decision-support/references/security_validation.md +0 -60
  142. package/skills/clinical-decision-support/references/sources.md +0 -119
  143. package/skills/clinical-decision-support/references/study_reporting.md +0 -134
  144. package/skills/clinical-decision-support/references/survival_analysis.md +0 -156
  145. package/skills/clinical-decision-support/scripts/_common.py +0 -223
  146. package/skills/clinical-decision-support/scripts/cohort_table_generator.py +0 -288
  147. package/skills/clinical-decision-support/scripts/decision_logic_traceability.py +0 -313
  148. package/skills/clinical-decision-support/scripts/deidentification_checklist.py +0 -260
  149. package/skills/clinical-decision-support/scripts/evidence_profile_check.py +0 -259
  150. package/skills/clinical-decision-support/scripts/model_biomarker_evaluation.py +0 -345
  151. package/skills/clinical-decision-support/scripts/survival_plan_validator.py +0 -294
  152. package/skills/clinical-decision-support/scripts/validate_cds_artifact.py +0 -269
  153. package/skills/clinical-reports/assets/adverse_event_aggregate_input_template.csv +0 -1
  154. package/skills/clinical-reports/assets/case_report_template.json +0 -43
  155. package/skills/clinical-reports/assets/clinical_trial_csr_template.json +0 -51
  156. package/skills/clinical-reports/assets/clinical_trial_results_template.json +0 -66
  157. package/skills/clinical-reports/assets/clinical_trial_safety_aggregate_template.json +0 -49
  158. package/skills/clinical-reports/assets/consistency_manifest_template.json +0 -15
  159. package/skills/clinical-reports/assets/deidentification_process_checklist.json +0 -56
  160. package/skills/clinical-reports/assets/lab_report_template.json +0 -36
  161. package/skills/clinical-reports/assets/pathology_report_template.json +0 -36
  162. package/skills/clinical-reports/assets/provenance_manifest_template.json +0 -17
  163. package/skills/clinical-reports/assets/quality_review_checklist.json +0 -34
  164. package/skills/clinical-reports/assets/radiology_report_template.json +0 -34
  165. package/skills/clinical-reports/assets/research_summary_template.json +0 -36
  166. package/skills/clinical-reports/assets/terminology_manifest_template.json +0 -11
  167. package/skills/clinical-reports/assets/trial_protocol_reporting_checklist.json +0 -70
  168. package/skills/clinical-reports/references/case_report_guidelines.md +0 -72
  169. package/skills/clinical-reports/references/clinical_trial_reporting.md +0 -97
  170. package/skills/clinical-reports/references/data_presentation.md +0 -92
  171. package/skills/clinical-reports/references/diagnostic_reports_standards.md +0 -76
  172. package/skills/clinical-reports/references/medical_terminology.md +0 -84
  173. package/skills/clinical-reports/references/privacy_and_deidentification.md +0 -84
  174. package/skills/clinical-reports/references/professional_review.md +0 -78
  175. package/skills/clinical-reports/references/report_type_routing.md +0 -57
  176. package/skills/clinical-reports/references/safety_reporting.md +0 -109
  177. package/skills/clinical-reports/references/sources.md +0 -75
  178. package/skills/clinical-reports/scripts/_common.py +0 -263
  179. package/skills/clinical-reports/scripts/check_deidentification.py +0 -298
  180. package/skills/clinical-reports/scripts/consistency_checker.py +0 -390
  181. package/skills/clinical-reports/scripts/format_adverse_events.py +0 -455
  182. package/skills/clinical-reports/scripts/generate_report_template.py +0 -115
  183. package/skills/clinical-reports/scripts/provenance_validator.py +0 -263
  184. package/skills/clinical-reports/scripts/terminology_validator.py +0 -277
  185. package/skills/clinical-reports/scripts/validate_case_report.py +0 -278
  186. package/skills/clinical-reports/scripts/validate_trial_report.py +0 -534
  187. package/skills/cobrapy/references/api_quick_reference.md +0 -665
  188. package/skills/cobrapy/references/workflows.md +0 -600
  189. package/skills/consciousness-council/references/advanced-configurations.md +0 -96
  190. package/skills/dask/references/arrays.md +0 -495
  191. package/skills/dask/references/bags.md +0 -468
  192. package/skills/dask/references/best-practices.md +0 -277
  193. package/skills/dask/references/dataframes.md +0 -370
  194. package/skills/dask/references/futures.md +0 -541
  195. package/skills/dask/references/schedulers.md +0 -517
  196. package/skills/database-lookup/references/addgene.md +0 -38
  197. package/skills/database-lookup/references/alphafold.md +0 -52
  198. package/skills/database-lookup/references/alphavantage.md +0 -261
  199. package/skills/database-lookup/references/bea.md +0 -409
  200. package/skills/database-lookup/references/bindingdb.md +0 -85
  201. package/skills/database-lookup/references/biogrid.md +0 -110
  202. package/skills/database-lookup/references/bls.md +0 -235
  203. package/skills/database-lookup/references/brenda.md +0 -71
  204. package/skills/database-lookup/references/cbioportal.md +0 -206
  205. package/skills/database-lookup/references/census.md +0 -251
  206. package/skills/database-lookup/references/chebi.md +0 -103
  207. package/skills/database-lookup/references/chembl.md +0 -80
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  210. package/skills/database-lookup/references/clinvar.md +0 -91
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  212. package/skills/database-lookup/references/cosmic.md +0 -59
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  218. package/skills/database-lookup/references/drugbank.md +0 -54
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  229. package/skills/database-lookup/references/gene-ontology.md +0 -147
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  236. package/skills/database-lookup/references/human-protein-atlas.md +0 -57
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@@ -1,347 +0,0 @@
1
- # Forcing, operators, MPI, extensions, and migrations
2
-
3
- ## Forcing architecture
4
-
5
- FluidSim assembles forcing classes through the selected solver's registry.
6
- NS2D 0.9 advertises:
7
-
8
- - `in_script`
9
- - `in_script_coarse`
10
- - `pseudo_spectral`
11
- - `proportional`
12
- - `tcrandom`
13
- - `tcrandom_anisotropic`
14
-
15
- Availability and default forced variable are solver-specific.
16
-
17
- Base fields:
18
-
19
- ```python
20
- params.forcing.enable = True
21
- params.forcing.type = "tcrandom"
22
- params.forcing.forcing_rate = 1.0
23
- params.forcing.key_forced = None
24
- params.forcing.nkmin_forcing = 4
25
- params.forcing.nkmax_forcing = 5
26
- params.forcing.tcrandom.time_correlation = "based_on_forcing_rate"
27
- ```
28
-
29
- Current source converts `nkmin_forcing`/`nkmax_forcing` to dimensional
30
- wave-number bounds using the operator's wave-number spacing. Inspect the
31
- resulting forced region; the integers are not necessarily physical wave
32
- numbers.
33
-
34
- ### Normalization
35
-
36
- Current normalized-forcing fields include:
37
-
38
- ```python
39
- params.forcing.normalized.constant_rate_of = None
40
- params.forcing.normalized.type = "2nd_degree_eq"
41
- params.forcing.normalized.which_root = "minabs"
42
- ```
43
-
44
- The implementation can solve a quadratic normalization so the time-step-mean
45
- injection of a quadratic quantity matches `forcing_rate`. The exact quadratic
46
- quantity and key depend on the solver/forced field. Therefore:
47
-
48
- - State the intended injected invariant and units.
49
- - Confirm `key_forced`.
50
- - Measure forcing power in output.
51
- - Check the global/spectral budget using the same convention.
52
- - Test time-step sensitivity of the measured injection.
53
-
54
- Do not call `forcing_rate` “energy input” without verifying the selected class.
55
-
56
- ### Time-correlated random forcing
57
-
58
- The 0.9 field is:
59
-
60
- ```python
61
- params.forcing.tcrandom.time_correlation = "based_on_forcing_rate"
62
- ```
63
-
64
- or a finite time value. Current source derives the default period as a power of
65
- the forcing rate and stores two random seeds plus the last-change time in state
66
- parameters. FluidSim 0.9.0 writes these state parameters into restart files;
67
- 0.8.6 fixed a time-correlated forcing restart bug.
68
-
69
- For reproducibility, preserve:
70
-
71
- - Initial random seed strategy.
72
- - Saved forcing state parameters.
73
- - MPI rank count/decomposition and package versions.
74
- - Correlation-time setting and measured autocorrelation.
75
- - Restart boundary diagnostics.
76
-
77
- ### In-script forcing
78
-
79
- Use the solver's registered `InScriptForcing*` interface and documented
80
- `compute_forcing_fft_each_time` or coarse equivalent. Do not monkey-patch a
81
- method with a lambda copied from an old example:
82
-
83
- - State keys have changed in some solvers.
84
- - Local spectral layout depends on FFT/MPI backend.
85
- - Hermitian/reality constraints and normalization must be preserved.
86
- - A literal global Fourier index is not portable across decompositions.
87
-
88
- Implement a reviewed subclass/extension with unit tests on tiny sequential and
89
- MPI layouts. Validate zero-net/target injection, symmetry, and budget effects.
90
-
91
- ## Operators and array ownership
92
-
93
- `sim.oper` provides solver-selected grids, FFT/IFFT, differentiation, vector
94
- calculus, projections, spectra, dealiasing, and distributed-array helpers.
95
- Method names and array layouts depend on operator class.
96
-
97
- Never assume:
98
-
99
- - Axis order from `nx`, `ny`, `nz`.
100
- - Full global arrays on every rank.
101
- - A Fourier mode has the same local index under another backend/rank count.
102
- - All FFT backends use the same spectral shape.
103
- - A gathered array fits rank-0 memory.
104
- - Direct NumPy sums have the same normalization as
105
- `oper.sum_wavenumbers`.
106
-
107
- Use documented operator methods and inspect:
108
-
109
- ```python
110
- print(type(sim.oper))
111
- print(sim.oper.axes)
112
- print(sim.params.oper)
113
- ```
114
-
115
- For custom diagnostics, test sequential and distributed shapes and compare
116
- against analytical transforms at tiny resolution.
117
-
118
- ## Dealiasing
119
-
120
- The common Cartesian field is:
121
-
122
- ```python
123
- params.oper.coef_dealiasing = 2 / 3
124
- params.oper.truncation_shape = "cubic"
125
- ```
126
-
127
- FluidSim also implements phase-shift time schemes. A coefficient or scheme name
128
- does not prove alias removal for a custom nonlinearity. Verify:
129
-
130
- - Polynomial/nonlinear form and expected alias interactions.
131
- - Where dealiasing is applied.
132
- - Truncation geometry.
133
- - Spectral tails and invariant transfer.
134
- - Results under stricter truncation or exact phase-shift method.
135
-
136
- Do not combine an aggressive cutoff and high-order dissipation merely to obtain
137
- a visually smooth spectrum.
138
-
139
- ## Time schemes
140
-
141
- Documented pseudospectral names:
142
-
143
- - `Euler`
144
- - `Euler_phaseshift`
145
- - `Euler_phaseshift_random`
146
- - `RK2`
147
- - `RK2_trapezoid`
148
- - `RK2_phaseshift`
149
- - `RK2_phaseshift_random`
150
- - `RK2_phaseshift_random_split`
151
- - `RK2_phaseshift_exact`
152
- - `RK4`
153
-
154
- The implementation treats linear terms with exact coefficients in its
155
- pseudospectral stepper and evaluates nonlinear tendencies according to the
156
- named scheme. Verify source and solver coupling before making an order/stability
157
- claim.
158
-
159
- Always check:
160
-
161
- - Advective CFL.
162
- - Wave frequency limits (stratification, rotation, shallow-water waves).
163
- - Diffusive/hyperdiffusive limits.
164
- - Forcing correlation and output cadence relative to `deltat`.
165
- - Smaller `cfl_coef`/`deltat_max` comparison.
166
-
167
- `USE_CFL=True` only activates the solver's CFL logic; it does not guarantee all
168
- accuracy/stability constraints are resolved.
169
-
170
- ## Custom initial conditions
171
-
172
- `in_script` gives direct control, but use current state keys:
173
-
174
- 1. Construct `Simul` with `init_fields.type = "in_script"`.
175
- 2. Inspect the solver's state documentation/keys.
176
- 3. Fill canonical physical or spectral variables.
177
- 4. Call the documented conversion in the correct direction.
178
- 5. Apply projection/dealiasing/constraints as required.
179
- 6. Save an initialization checkpoint and verify budgets before stepping.
180
-
181
- Old examples that fill `vx`/`vy` and then call a
182
- spectral-to-physical conversion can overwrite the intended state. NS2D 0.9
183
- documentation shows physical keys including `ux`, `uy`, and `rot`; use the
184
- selected solver's actual keys.
185
-
186
- ## Extending a solver
187
-
188
- FluidSim's `InfoSolver`/class registry supports extensions. For a research
189
- extension:
190
-
191
- - Pin FluidSim/FluidSim Core source and version.
192
- - Subclass the closest solver and extend default parameters through the current
193
- class mechanism.
194
- - Register state variables, operators, initialization, forcing, outputs, and
195
- restart state explicitly.
196
- - Define nonlinear tendencies with documented sign and normalization.
197
- - Add unit/manufactured-solution tests and budget identities.
198
- - Test serialization/restart and old/new parameter merging.
199
- - Benchmark only after correctness tests.
200
-
201
- Avoid private-method snippets from old versions without source review.
202
-
203
- ## FluidFFT backend selection
204
-
205
- Installed methods are entry points. Discover them:
206
-
207
- ```python
208
- from fluidfft import get_methods
209
-
210
- print(sorted(get_methods(ndim=2)))
211
- print(sorted(get_methods(ndim=3)))
212
- ```
213
-
214
- Set per run:
215
-
216
- ```python
217
- params.oper.type_fft = "fft2d.with_pyfftw"
218
- ```
219
-
220
- or use `FLUIDSIM_TYPE_FFT2D`/`FLUIDSIM_TYPE_FFT3D` before process start.
221
- Record actual method and plugin distribution.
222
-
223
- FluidFFT's 2019 primary paper demonstrates:
224
-
225
- - Unified C++/Python APIs for multiple FFT libraries.
226
- - One-dimensional and pencil/two-dimensional MPI decompositions.
227
- - Hardware/shape/process-count-dependent fastest methods.
228
- - Scaling beyond the limits of slab decomposition in the tested cases.
229
-
230
- Do not transfer its fastest-method or wall-time numbers to current hardware.
231
- Benchmark a bounded representative shape in the target environment.
232
-
233
- ## MPI planning and safety
234
-
235
- Never call `mpirun`, `mpiexec`, `srun`, `qsub`, `sbatch`, OAR tools, or a
236
- FluidDyn cluster submitter automatically.
237
-
238
- Required preflight:
239
-
240
- - Written resource estimate and output estimate.
241
- - Approved allocation and partition/account.
242
- - Exact MPI implementation/ABI and launcher.
243
- - FFT plugin/native library compatibility.
244
- - Rank/thread placement and oversubscription check.
245
- - Per-rank local shapes and no zero-sized unsupported decomposition.
246
- - Memory/rank and rank-0 gather/output risk.
247
- - Wall-time signal/checkpoint behavior.
248
- - Filesystem quota, inode count, stripe policy, and cleanup.
249
- - Tiny serial then two-rank smoke.
250
- - Restart plan with immutable parent state.
251
-
252
- Output behavior can differ with MPI-enabled h5py. Standard h5py usually causes
253
- rank 0 to write assembled state; MPI h5py can use an `mpio` driver. Verify the
254
- locked h5py build and output path with a tiny test.
255
-
256
- ## Parametric studies
257
-
258
- Do not loop over simulations and start them directly in one script by default.
259
- Instead:
260
-
261
- 1. Materialize one strict config per case.
262
- 2. Assign a stable case ID and seed.
263
- 3. Validate/estimate each case.
264
- 4. Sum aggregate CPU, memory concurrency, disk, files, and wall time.
265
- 5. Generate scripts only.
266
- 6. Review sampling design and avoid changing multiple factors ambiguously.
267
- 7. Submit through an approved external workflow.
268
- 8. Track failures/missing cases without silently resampling.
269
-
270
- Analyze observables with refinement and stochastic uncertainty, not only final
271
- values.
272
-
273
- ## Checkpoint and restart
274
-
275
- Physical-state saving is checkpoint creation:
276
-
277
- ```python
278
- params.output.periods_save.phys_fields = 1.0
279
- ```
280
-
281
- But checkpoint usability requires:
282
-
283
- - Complete `/state_phys` datasets.
284
- - `/info_simul/params` and solver metadata.
285
- - 0.9 state parameters where needed.
286
- - Matching solver/grid/domain/state.
287
- - SHA-256 and parent lineage.
288
- - Enough disk for parent and child.
289
-
290
- Use the bundled compatibility checker before every continuation. A mechanically
291
- compatible state can still be scientifically invalid after changed viscosity,
292
- forcing, timestep, backend, or resolution.
293
-
294
- ## Migration notes to 0.9.0
295
-
296
- ### 0.9.0 (release notes dated 2025-12-03)
297
-
298
- - Restart files store state parameters.
299
- - Added basic physical-field utilities.
300
- - Fixed restart filenames.
301
- - Improved post-initialization information and profile analysis.
302
-
303
- ### 0.8.6 (2025-11-23)
304
-
305
- - h5netcdf 1.7 compatibility.
306
- - Fixed incorrect restart for time-correlated forcing.
307
-
308
- ### 0.8.5 (2025-10-23)
309
-
310
- - Python 3.14 support.
311
-
312
- ### 0.8.2 (2024-08-17)
313
-
314
- - Python 3.12, NumPy 2.0, and mpi4py 4.0 compatibility.
315
-
316
- ### 0.8.0 (2024-01-31)
317
-
318
- - Meson/meson-python build system.
319
-
320
- Practical migrations from the previous skill:
321
-
322
- - Python baseline: `>=3.11`, not `>=3.9` for 0.9.0.
323
- - Use exact `fluidsim==0.9.0` and lock dependencies.
324
- - Pseudospectral defaults need the `fft` extra.
325
- - Use `time_stepping.cfl_coef`, not `CFL`.
326
- - Use `forcing.tcrandom.time_correlation`, not a flat field.
327
- - Use `plate2d`, not `fvk`.
328
- - Physical states default to `.nc`, not `.h5`; spectra remain `.h5`.
329
- - Use `spect_energy_budg.h5`, not a timestamped budget glob.
330
- - Prefer `load_for_restart`/`fluidsim-restart --only-check`; preserve state
331
- parameters and hashes.
332
- - Do not advertise ParaView direct compatibility without an explicit tested
333
- conversion/plugin.
334
-
335
- ## Sources (verified 2026-07-23)
336
-
337
- - [FluidSim forcing base source](https://github.com/fluiddyn/fluidsim/blob/branch/default/fluidsim/base/forcing/base.py).
338
- - [Specific forcing source](https://github.com/fluiddyn/fluidsim/blob/branch/default/fluidsim/base/forcing/specific.py).
339
- - [Pseudospectral time-step API](https://fluidsim.readthedocs.io/en/latest/generated/fluidsim.base.time_stepping.pseudo_spect.html).
340
- - [FluidSim development tutorial](https://fluidsim.readthedocs.io/en/latest/ipynb/tuto_dev.html).
341
- - [FluidSim release notes](https://fluidsim.readthedocs.io/en/latest/changes.html).
342
- - [FluidFFT plugins](https://fluidfft.readthedocs.io/en/latest/plugins.html).
343
- - [FluidFFT supported libraries](https://fluidfft.readthedocs.io/en/latest/install/fft_libs.html).
344
- - Mohanan et al., [FluidFFT primary paper](https://doi.org/10.5334/jors.238),
345
- published 2019-04-01.
346
- - Mohanan et al., [FluidSim primary paper](https://doi.org/10.5334/jors.239),
347
- published 2019-04-26.
@@ -1,263 +0,0 @@
1
- # Installation, native dependencies, and backends
2
-
3
- ## Supported baseline
4
-
5
- Verified 2026-07-23:
6
-
7
- - `fluidsim==0.9.0`, released on PyPI 2025-12-04.
8
- - FluidSim package metadata requires Python `>=3.11` and classifies Python
9
- 3.11–3.14.
10
- - `fluidsim-core==0.9.0`, released 2025-12-03.
11
- - `fluidfft==0.4.5`, released 2025-10-13, requires Python `>=3.11`.
12
- - `pyFFTW==0.15.1`, released 2025-10-22, requires Python `>=3.11`.
13
- - `mpi4py==4.1.2`, released 2026-05-16, requires Python `>=3.8`.
14
-
15
- The FluidSim installation page still says Python `>=3.9`; current PyPI and
16
- `pyproject.toml` metadata say `>=3.11`. Use the package metadata for 0.9.0.
17
-
18
- FluidSim 0.9.0 declares:
19
-
20
- - Core: `fluidsim-core>=0.8.6,<0.9.1`, `h5py`, `h5netcdf`,
21
- `transonic>=0.6.2`, `xarray`, `rich`, `matplotlib>=3.3`, and `scipy`.
22
- - `fft`: `pyfftw>=0.10.4`, `fluidfft>=0.4.0`.
23
- - `mpi`: `mpi4py`.
24
- - Other extras: `test`, `test-mpi`, and `pulp`.
25
-
26
- The broad upstream constraints are compatibility ranges, not a reproducible
27
- environment. Record the generated lock and artifact hashes.
28
-
29
- ## Reproducible uv environment
30
-
31
- Preferred project workflow:
32
-
33
- ```bash
34
- uv init --python 3.11
35
- uv add "fluidsim[fft]==0.9.0" "fluidfft==0.4.5" "pyFFTW==0.15.1"
36
- uv lock
37
- uv sync --frozen
38
- ```
39
-
40
- Check the lock into the study repository. Record:
41
-
42
- - `uv.lock` SHA-256 and target platform.
43
- - Python implementation/build.
44
- - FluidSim, FluidSim Core, FluidDyn, FluidFFT, Transonic, Pythran, NumPy,
45
- SciPy, h5py, h5netcdf, xarray, and pyFFTW versions.
46
- - Wheel/sdist hashes and package index.
47
- - Compiler and native-library versions if any package builds locally.
48
-
49
- For an isolated smoke environment:
50
-
51
- ```bash
52
- uv venv --python 3.11
53
- uv pip install "fluidsim[fft]==0.9.0" "fluidfft==0.4.5" "pyFFTW==0.15.1"
54
- ```
55
-
56
- This pins direct dependencies but does not replace a lock for transitive
57
- reproducibility.
58
-
59
- Bare `fluidsim==0.9.0` supports parts of the framework and analysis stack, but a
60
- verified local smoke test found that importing NS2D succeeded while
61
- `Simul.create_default_params()` failed without `fluidfft`. Install the `fft`
62
- extra for pseudospectral solvers.
63
-
64
- ## Sequential FFT choices
65
-
66
- The non-compiling path is:
67
-
68
- ```bash
69
- uv add "fluidsim[fft]==0.9.0" "fluidfft==0.4.5" "pyFFTW==0.15.1"
70
- ```
71
-
72
- FluidFFT 0.4.5 registers:
73
-
74
- - `fft2d.with_pyfftw`
75
- - `fft3d.with_pyfftw`
76
- - `fft2d.with_dask` when Dask is installed
77
-
78
- The native FFTW plugin is separately versioned:
79
-
80
- ```bash
81
- uv add "fluidfft-fftw==0.0.1"
82
- ```
83
-
84
- The `0.0.1` plugin versions are stable PyPI releases from February 2024 and are
85
- versioned independently from FluidFFT 0.4.5; they are not proof of compatibility
86
- with a particular native stack. Before installation, verify that each PyPI
87
- project links to the official `fluiddyn/fluidfft` monorepo, review the plugin
88
- source, resolve through `uv.lock`, retain artifact hashes, and use
89
- `uv sync --frozen`. Do not trust a familiar distribution name alone.
90
-
91
- It provides:
92
-
93
- - `fft2d.with_fftw1d`
94
- - `fft2d.with_fftw2d`
95
- - `fft3d.with_fftw3d`
96
-
97
- It requires discoverable FFTW headers/libraries and a working native build
98
- toolchain. pyFFTW wheels bundle supported binaries on many 64-bit platforms;
99
- source builds require FFTW `>=3.3`, Cython, and a compiler.
100
-
101
- Discover only methods actually installed on the current host:
102
-
103
- ```bash
104
- fluidfft-get-methods
105
- ```
106
-
107
- Do not copy a method name from documentation and assume its plugin or ABI is
108
- usable. Run a tiny transform/FluidSim pilot and record the selected method.
109
-
110
- ## MPI and distributed FFT
111
-
112
- Nothing in this skill launches MPI or submits a scheduler job. First identify:
113
-
114
- - Site MPI implementation and version: Open MPI, MPICH derivative, Intel MPI,
115
- Cray MPICH, or another vendor stack.
116
- - Compiler wrappers and ABI.
117
- - FFTW and `fftw3_mpi` versions/build options.
118
- - Scheduler, process placement, cores/rank, threads/rank, memory/rank, wall time,
119
- filesystem, and module/container environment.
120
-
121
- Then lock Python packages:
122
-
123
- ```bash
124
- uv add "mpi4py==4.1.2" \
125
- "fluidfft-mpi-with-fftw==0.0.1" \
126
- "fluidfft-fftwmpi==0.0.1"
127
- uv lock
128
- ```
129
-
130
- Plugin methods:
131
-
132
- - `fluidfft-mpi-with-fftw==0.0.1`:
133
- `fft2d.mpi_with_fftw1d`, `fft3d.mpi_with_fftw1d`.
134
- - `fluidfft-fftwmpi==0.0.1`:
135
- `fft2d.mpi_with_fftwmpi2d`, `fft3d.mpi_with_fftwmpi3d`.
136
- - `fluidfft-p3dfft==0.0.1`:
137
- `fft3d.mpi_with_p3dfft`, requiring P3DFFT.
138
- - FluidFFT also declares `pfft` and `p3dfft` extras. Both require separately
139
- installed native MPI FFT libraries.
140
-
141
- The package names use hyphens on PyPI; FluidFFT's optional dependency keys map
142
- to distributions such as `fluidfft-mpi_with_fftw`. Let the lock resolve the
143
- canonical distribution and preserve it.
144
-
145
- `mpi4py` wheels still need a compatible MPI runtime. Convenience MPI wheels can
146
- lack GPU awareness or site fabric support; mpi4py recommends system/vendor MPI
147
- for production. Never mix an `mpi4py` build from one implementation with a
148
- different launcher/runtime. Verify import and rank identity inside a manually
149
- allocated tiny job before FluidSim.
150
-
151
- The primary FluidFFT paper shows that the fastest backend depends on array
152
- shape, machine, and process count; one-dimensional decomposition can be useful
153
- at low rank count, while pencil/two-dimensional decomposition is needed to
154
- avoid decomposition limits at high rank count. These are benchmark-context
155
- claims, not universal backend recommendations.
156
-
157
- ## GPU status
158
-
159
- The 2019 FluidFFT paper describes a cuFFT path, and the repository README still
160
- lists cuFFT. However:
161
-
162
- - FluidFFT 0.4.5 `pyproject.toml` declares no CUDA dependency/extra or cuFFT
163
- plugin entry point.
164
- - The current supported-library page's CUDA section is an unfinished TODO.
165
- - FluidSim 0.9.0 declares no GPU extra.
166
-
167
- Therefore there is no supported one-line GPU installation in this skill. Do not
168
- install `nvidia-cufft-*` and claim FluidSim acceleration: a runtime library alone
169
- does not provide a registered FluidFFT method. A GPU experiment must pin CUDA,
170
- driver, compiler, plugin source revision, Python packages, precision, hardware,
171
- and validation tests separately.
172
-
173
- ## Native build prerequisites
174
-
175
- Depending on selected plugins:
176
-
177
- - C/C++11 and sometimes Fortran compilers.
178
- - Meson/meson-python, Ninja, Pythran, Transonic, Cython, and development headers.
179
- - FFTW3, threaded FFTW, and/or FFTW MPI.
180
- - MPI compiler wrappers and runtime.
181
- - PFFT or P3DFFT headers/libraries.
182
- - BLAS configuration used by NumPy/Pythran.
183
- - `CPATH`, `LIBRARY_PATH`, and runtime loader paths where site modules do not
184
- provide them.
185
-
186
- The P3DFFT plugin also recognizes `P3DFFT_DIR`, or
187
- `P3DFFT_LIB_DIR`/`P3DFFT_INCLUDE_DIR`. Record values but never alter global shell
188
- startup files automatically.
189
-
190
- ## HDF5 and netCDF4
191
-
192
- FluidSim 0.9 physical-state files default to netCDF4/HDF5 `.nc`; spectra remain
193
- HDF5 `.h5`. Standard h5py wheels are usually non-MPI, which is normally
194
- appropriate because output is coordinated by FluidSim. Parallel HDF5 is a
195
- separate native build requiring:
196
-
197
- - MPI-enabled HDF5.
198
- - `h5py` built from source against the same MPI.
199
- - Matching compiler wrappers and runtime libraries.
200
-
201
- Do not build MPI-enabled h5py merely because the simulation uses MPI. Confirm
202
- the intended I/O path and test a tiny file first.
203
-
204
- ## Runtime paths and backend selection
205
-
206
- Official variables:
207
-
208
- ```bash
209
- export FLUIDSIM_PATH="/approved/bounded/results-root"
210
- export FLUIDDYN_PATH_SCRATCH="/approved/bounded/scratch-root"
211
- export FLUIDSIM_TYPE_FFT2D="fft2d.with_pyfftw"
212
- export FLUIDSIM_TYPE_FFT3D="fft3d.with_pyfftw"
213
- ```
214
-
215
- Set only after checking:
216
-
217
- - Paths exist or will be created in an approved parent.
218
- - No symlink redirects outside the allocation.
219
- - Quota and inode limits cover the estimate.
220
- - The method appears in `fluidfft-get-methods`.
221
- - Scratch retention and purge policy are recorded.
222
-
223
- Prefer `params.oper.type_fft` for an explicit per-run choice. Environment
224
- variables affect process-wide behavior and must be captured in provenance.
225
-
226
- FluidFFT is also sensitive to `TRANSONIC_BACKEND`; changing it changes generated
227
- code/performance and belongs in provenance.
228
-
229
- ## Verification ladder
230
-
231
- Run in this order:
232
-
233
- 1. Dependency-free bundled CLI helps.
234
- 2. Import/version/solver parameter smoke in an isolated pinned environment.
235
- 3. Tiny serial `8x8` or `16x16` no-output initialization and one step.
236
- 4. Tiny serial output round-trip and restart.
237
- 5. Backend-specific FFT test.
238
- 6. Manually allocated two-rank smoke, only if MPI is required.
239
- 7. Representative bounded pilot with resource monitoring.
240
-
241
- Do not run the full upstream test suite or MPI tests on a login node without
242
- approval; they can compile, spawn processes, and consume resources.
243
-
244
- ## Sources (verified 2026-07-23)
245
-
246
- - [FluidSim PyPI](https://pypi.org/project/fluidsim/) — 0.9.0 metadata and
247
- 2025-12-04 release.
248
- - [FluidSim 0.9 source metadata](https://github.com/fluiddyn/fluidsim/blob/branch/default/pyproject.toml)
249
- — dependencies, extras, entry points, Python requirement.
250
- - [Install and configure](https://fluidsim.readthedocs.io/en/latest/install.html)
251
- — extras, native plugins, MPI/HDF5, and environment variables.
252
- - [FluidFFT 0.4.5 source metadata](https://github.com/fluiddyn/fluidfft/blob/branch/default/pyproject.toml)
253
- — plugin extras and methods.
254
- - [Official FluidFFT plugin source tree](https://github.com/fluiddyn/fluidfft/tree/branch/default/plugins)
255
- — provenance for separately distributed native plugins.
256
- - [FluidFFT plugins](https://fluidfft.readthedocs.io/en/latest/plugins.html) and
257
- [installation](https://fluidfft.readthedocs.io/en/latest/install.html).
258
- - [pyFFTW PyPI](https://pypi.org/project/pyFFTW/) — 0.15.1 metadata and build
259
- requirements.
260
- - [mpi4py PyPI](https://pypi.org/project/mpi4py/) — 4.1.2 metadata and MPI ABI
261
- guidance.
262
- - [FluidFFT primary paper](https://doi.org/10.5334/jors.238), published
263
- 2019-04-01 — architecture and scoped backend/scaling benchmarks.