@synsci/cli-darwin-x64-baseline 1.1.77 → 1.1.79

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 (830) hide show
  1. package/bin/skills/adaptyv/SKILL.md +114 -0
  2. package/bin/skills/adaptyv/reference/api_reference.md +308 -0
  3. package/bin/skills/adaptyv/reference/examples.md +913 -0
  4. package/bin/skills/adaptyv/reference/experiments.md +360 -0
  5. package/bin/skills/adaptyv/reference/protein_optimization.md +637 -0
  6. package/bin/skills/aeon/SKILL.md +374 -0
  7. package/bin/skills/aeon/references/anomaly_detection.md +154 -0
  8. package/bin/skills/aeon/references/classification.md +144 -0
  9. package/bin/skills/aeon/references/clustering.md +123 -0
  10. package/bin/skills/aeon/references/datasets_benchmarking.md +387 -0
  11. package/bin/skills/aeon/references/distances.md +256 -0
  12. package/bin/skills/aeon/references/forecasting.md +140 -0
  13. package/bin/skills/aeon/references/networks.md +289 -0
  14. package/bin/skills/aeon/references/regression.md +118 -0
  15. package/bin/skills/aeon/references/segmentation.md +163 -0
  16. package/bin/skills/aeon/references/similarity_search.md +187 -0
  17. package/bin/skills/aeon/references/transformations.md +246 -0
  18. package/bin/skills/alphafold-database/SKILL.md +513 -0
  19. package/bin/skills/alphafold-database/references/api_reference.md +423 -0
  20. package/bin/skills/anndata/SKILL.md +400 -0
  21. package/bin/skills/anndata/references/best_practices.md +525 -0
  22. package/bin/skills/anndata/references/concatenation.md +396 -0
  23. package/bin/skills/anndata/references/data_structure.md +314 -0
  24. package/bin/skills/anndata/references/io_operations.md +404 -0
  25. package/bin/skills/anndata/references/manipulation.md +516 -0
  26. package/bin/skills/arboreto/SKILL.md +243 -0
  27. package/bin/skills/arboreto/references/algorithms.md +138 -0
  28. package/bin/skills/arboreto/references/basic_inference.md +151 -0
  29. package/bin/skills/arboreto/references/distributed_computing.md +242 -0
  30. package/bin/skills/arboreto/scripts/basic_grn_inference.py +97 -0
  31. package/bin/skills/astropy/SKILL.md +331 -0
  32. package/bin/skills/astropy/references/coordinates.md +273 -0
  33. package/bin/skills/astropy/references/cosmology.md +307 -0
  34. package/bin/skills/astropy/references/fits.md +396 -0
  35. package/bin/skills/astropy/references/tables.md +489 -0
  36. package/bin/skills/astropy/references/time.md +404 -0
  37. package/bin/skills/astropy/references/units.md +178 -0
  38. package/bin/skills/astropy/references/wcs_and_other_modules.md +373 -0
  39. package/bin/skills/benchling-integration/SKILL.md +480 -0
  40. package/bin/skills/benchling-integration/references/api_endpoints.md +883 -0
  41. package/bin/skills/benchling-integration/references/authentication.md +379 -0
  42. package/bin/skills/benchling-integration/references/sdk_reference.md +774 -0
  43. package/bin/skills/biopython/SKILL.md +443 -0
  44. package/bin/skills/biopython/references/advanced.md +577 -0
  45. package/bin/skills/biopython/references/alignment.md +362 -0
  46. package/bin/skills/biopython/references/blast.md +455 -0
  47. package/bin/skills/biopython/references/databases.md +484 -0
  48. package/bin/skills/biopython/references/phylogenetics.md +566 -0
  49. package/bin/skills/biopython/references/sequence_io.md +285 -0
  50. package/bin/skills/biopython/references/structure.md +564 -0
  51. package/bin/skills/biorxiv-database/SKILL.md +483 -0
  52. package/bin/skills/biorxiv-database/references/api_reference.md +280 -0
  53. package/bin/skills/biorxiv-database/scripts/biorxiv_search.py +445 -0
  54. package/bin/skills/bioservices/SKILL.md +361 -0
  55. package/bin/skills/bioservices/references/identifier_mapping.md +685 -0
  56. package/bin/skills/bioservices/references/services_reference.md +636 -0
  57. package/bin/skills/bioservices/references/workflow_patterns.md +811 -0
  58. package/bin/skills/bioservices/scripts/batch_id_converter.py +347 -0
  59. package/bin/skills/bioservices/scripts/compound_cross_reference.py +378 -0
  60. package/bin/skills/bioservices/scripts/pathway_analysis.py +309 -0
  61. package/bin/skills/bioservices/scripts/protein_analysis_workflow.py +408 -0
  62. package/bin/skills/brenda-database/SKILL.md +719 -0
  63. package/bin/skills/brenda-database/references/api_reference.md +537 -0
  64. package/bin/skills/brenda-database/scripts/brenda_queries.py +844 -0
  65. package/bin/skills/brenda-database/scripts/brenda_visualization.py +772 -0
  66. package/bin/skills/brenda-database/scripts/enzyme_pathway_builder.py +1053 -0
  67. package/bin/skills/cellxgene-census/SKILL.md +511 -0
  68. package/bin/skills/cellxgene-census/references/census_schema.md +182 -0
  69. package/bin/skills/cellxgene-census/references/common_patterns.md +351 -0
  70. package/bin/skills/chembl-database/SKILL.md +389 -0
  71. package/bin/skills/chembl-database/references/api_reference.md +272 -0
  72. package/bin/skills/chembl-database/scripts/example_queries.py +278 -0
  73. package/bin/skills/cirq/SKILL.md +346 -0
  74. package/bin/skills/cirq/references/building.md +307 -0
  75. package/bin/skills/cirq/references/experiments.md +572 -0
  76. package/bin/skills/cirq/references/hardware.md +515 -0
  77. package/bin/skills/cirq/references/noise.md +515 -0
  78. package/bin/skills/cirq/references/simulation.md +350 -0
  79. package/bin/skills/cirq/references/transformation.md +416 -0
  80. package/bin/skills/clinicaltrials-database/SKILL.md +507 -0
  81. package/bin/skills/clinicaltrials-database/references/api_reference.md +358 -0
  82. package/bin/skills/clinicaltrials-database/scripts/query_clinicaltrials.py +215 -0
  83. package/bin/skills/clinpgx-database/SKILL.md +638 -0
  84. package/bin/skills/clinpgx-database/references/api_reference.md +757 -0
  85. package/bin/skills/clinpgx-database/scripts/query_clinpgx.py +518 -0
  86. package/bin/skills/clinvar-database/SKILL.md +362 -0
  87. package/bin/skills/clinvar-database/references/api_reference.md +227 -0
  88. package/bin/skills/clinvar-database/references/clinical_significance.md +218 -0
  89. package/bin/skills/clinvar-database/references/data_formats.md +358 -0
  90. package/bin/skills/cobrapy/SKILL.md +463 -0
  91. package/bin/skills/cobrapy/references/api_quick_reference.md +655 -0
  92. package/bin/skills/cobrapy/references/workflows.md +593 -0
  93. package/bin/skills/cosmic-database/SKILL.md +336 -0
  94. package/bin/skills/cosmic-database/references/cosmic_data_reference.md +220 -0
  95. package/bin/skills/cosmic-database/scripts/download_cosmic.py +231 -0
  96. package/bin/skills/dask/SKILL.md +456 -0
  97. package/bin/skills/dask/references/arrays.md +497 -0
  98. package/bin/skills/dask/references/bags.md +468 -0
  99. package/bin/skills/dask/references/best-practices.md +277 -0
  100. package/bin/skills/dask/references/dataframes.md +368 -0
  101. package/bin/skills/dask/references/futures.md +541 -0
  102. package/bin/skills/dask/references/schedulers.md +504 -0
  103. package/bin/skills/datacommons-client/SKILL.md +255 -0
  104. package/bin/skills/datacommons-client/references/getting_started.md +417 -0
  105. package/bin/skills/datacommons-client/references/node.md +250 -0
  106. package/bin/skills/datacommons-client/references/observation.md +185 -0
  107. package/bin/skills/datacommons-client/references/resolve.md +246 -0
  108. package/bin/skills/datamol/SKILL.md +706 -0
  109. package/bin/skills/datamol/references/conformers_module.md +131 -0
  110. package/bin/skills/datamol/references/core_api.md +130 -0
  111. package/bin/skills/datamol/references/descriptors_viz.md +195 -0
  112. package/bin/skills/datamol/references/fragments_scaffolds.md +174 -0
  113. package/bin/skills/datamol/references/io_module.md +109 -0
  114. package/bin/skills/datamol/references/reactions_data.md +218 -0
  115. package/bin/skills/deepchem/SKILL.md +597 -0
  116. package/bin/skills/deepchem/references/api_reference.md +303 -0
  117. package/bin/skills/deepchem/references/workflows.md +491 -0
  118. package/bin/skills/deepchem/scripts/graph_neural_network.py +338 -0
  119. package/bin/skills/deepchem/scripts/predict_solubility.py +224 -0
  120. package/bin/skills/deepchem/scripts/transfer_learning.py +375 -0
  121. package/bin/skills/deeptools/SKILL.md +531 -0
  122. package/bin/skills/deeptools/assets/quick_reference.md +58 -0
  123. package/bin/skills/deeptools/references/effective_genome_sizes.md +116 -0
  124. package/bin/skills/deeptools/references/normalization_methods.md +410 -0
  125. package/bin/skills/deeptools/references/tools_reference.md +533 -0
  126. package/bin/skills/deeptools/references/workflows.md +474 -0
  127. package/bin/skills/deeptools/scripts/validate_files.py +195 -0
  128. package/bin/skills/deeptools/scripts/workflow_generator.py +454 -0
  129. package/bin/skills/denario/SKILL.md +215 -0
  130. package/bin/skills/denario/references/examples.md +494 -0
  131. package/bin/skills/denario/references/installation.md +213 -0
  132. package/bin/skills/denario/references/llm_configuration.md +265 -0
  133. package/bin/skills/denario/references/research_pipeline.md +471 -0
  134. package/bin/skills/diffdock/SKILL.md +483 -0
  135. package/bin/skills/diffdock/assets/batch_template.csv +4 -0
  136. package/bin/skills/diffdock/assets/custom_inference_config.yaml +90 -0
  137. package/bin/skills/diffdock/references/confidence_and_limitations.md +182 -0
  138. package/bin/skills/diffdock/references/parameters_reference.md +163 -0
  139. package/bin/skills/diffdock/references/workflows_examples.md +392 -0
  140. package/bin/skills/diffdock/scripts/analyze_results.py +334 -0
  141. package/bin/skills/diffdock/scripts/prepare_batch_csv.py +254 -0
  142. package/bin/skills/diffdock/scripts/setup_check.py +278 -0
  143. package/bin/skills/dnanexus-integration/SKILL.md +383 -0
  144. package/bin/skills/dnanexus-integration/references/app-development.md +247 -0
  145. package/bin/skills/dnanexus-integration/references/configuration.md +646 -0
  146. package/bin/skills/dnanexus-integration/references/data-operations.md +400 -0
  147. package/bin/skills/dnanexus-integration/references/job-execution.md +412 -0
  148. package/bin/skills/dnanexus-integration/references/python-sdk.md +523 -0
  149. package/bin/skills/document-skills/docx/LICENSE.txt +30 -0
  150. package/bin/skills/document-skills/docx/SKILL.md +233 -0
  151. package/bin/skills/document-skills/docx/docx-js.md +350 -0
  152. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/dml-chart.xsd +1499 -0
  153. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/dml-chartDrawing.xsd +146 -0
  154. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/dml-diagram.xsd +1085 -0
  155. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/dml-lockedCanvas.xsd +11 -0
  156. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/dml-main.xsd +3081 -0
  157. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/dml-picture.xsd +23 -0
  158. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/dml-spreadsheetDrawing.xsd +185 -0
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  160. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/pml.xsd +1676 -0
  161. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/shared-additionalCharacteristics.xsd +28 -0
  162. package/bin/skills/document-skills/docx/ooxml/schemas/ISO-IEC29500-4_2016/shared-bibliography.xsd +144 -0
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  193. package/bin/skills/document-skills/docx/ooxml/scripts/validate.py +69 -0
  194. package/bin/skills/document-skills/docx/ooxml/scripts/validation/__init__.py +15 -0
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1
+ # Performance and Optimization
2
+
3
+ This reference covers Vaex's performance features including lazy evaluation, caching, memory management, async operations, and optimization strategies for processing massive datasets.
4
+
5
+ ## Understanding Lazy Evaluation
6
+
7
+ Lazy evaluation is the foundation of Vaex's performance:
8
+
9
+ ### How Lazy Evaluation Works
10
+
11
+ ```python
12
+ import vaex
13
+
14
+ df = vaex.open('large_file.hdf5')
15
+
16
+ # No computation happens here - just defines what to compute
17
+ df['total'] = df.price * df.quantity
18
+ df['log_price'] = df.price.log()
19
+ mean_expr = df.total.mean()
20
+
21
+ # Computation happens here (when result is needed)
22
+ result = mean_expr # Now the mean is actually calculated
23
+ ```
24
+
25
+ **Key concepts:**
26
+ - **Expressions** are lazy - they define computations without executing them
27
+ - **Materialization** happens when you access the result
28
+ - **Query optimization** happens automatically before execution
29
+
30
+ ### When Does Evaluation Happen?
31
+
32
+ ```python
33
+ # These trigger evaluation:
34
+ print(df.x.mean()) # Accessing value
35
+ array = df.x.values # Getting NumPy array
36
+ pdf = df.to_pandas_df() # Converting to pandas
37
+ df.export_hdf5('output.hdf5') # Exporting
38
+
39
+ # These do NOT trigger evaluation:
40
+ df['new_col'] = df.x + df.y # Creating virtual column
41
+ expr = df.x.mean() # Creating expression
42
+ df_filtered = df[df.x > 10] # Creating filtered view
43
+ ```
44
+
45
+ ## Batching Operations with delay=True
46
+
47
+ Execute multiple operations together for better performance:
48
+
49
+ ### Basic Delayed Execution
50
+
51
+ ```python
52
+ # Without delay - each operation processes entire dataset
53
+ mean_x = df.x.mean() # Pass 1 through data
54
+ std_x = df.x.std() # Pass 2 through data
55
+ max_x = df.x.max() # Pass 3 through data
56
+
57
+ # With delay - single pass through dataset
58
+ mean_x = df.x.mean(delay=True)
59
+ std_x = df.x.std(delay=True)
60
+ max_x = df.x.max(delay=True)
61
+ results = vaex.execute([mean_x, std_x, max_x]) # Single pass!
62
+
63
+ print(results[0]) # mean
64
+ print(results[1]) # std
65
+ print(results[2]) # max
66
+ ```
67
+
68
+ ### Delayed Execution with Multiple Columns
69
+
70
+ ```python
71
+ # Compute statistics for many columns efficiently
72
+ stats = {}
73
+ delayed_results = []
74
+
75
+ for column in ['sales', 'quantity', 'profit', 'cost']:
76
+ mean = df[column].mean(delay=True)
77
+ std = df[column].std(delay=True)
78
+ delayed_results.extend([mean, std])
79
+
80
+ # Execute all at once
81
+ results = vaex.execute(delayed_results)
82
+
83
+ # Process results
84
+ for i, column in enumerate(['sales', 'quantity', 'profit', 'cost']):
85
+ stats[column] = {
86
+ 'mean': results[i*2],
87
+ 'std': results[i*2 + 1]
88
+ }
89
+ ```
90
+
91
+ ### When to Use delay=True
92
+
93
+ Use `delay=True` when:
94
+ - Computing multiple aggregations
95
+ - Computing statistics on many columns
96
+ - Building dashboards or reports
97
+ - Any scenario requiring multiple passes through data
98
+
99
+ ```python
100
+ # Bad: 4 passes through dataset
101
+ mean1 = df.col1.mean()
102
+ mean2 = df.col2.mean()
103
+ mean3 = df.col3.mean()
104
+ mean4 = df.col4.mean()
105
+
106
+ # Good: 1 pass through dataset
107
+ results = vaex.execute([
108
+ df.col1.mean(delay=True),
109
+ df.col2.mean(delay=True),
110
+ df.col3.mean(delay=True),
111
+ df.col4.mean(delay=True)
112
+ ])
113
+ ```
114
+
115
+ ## Asynchronous Operations
116
+
117
+ Process data asynchronously using async/await:
118
+
119
+ ### Async with async/await
120
+
121
+ ```python
122
+ import vaex
123
+ import asyncio
124
+
125
+ async def compute_statistics(df):
126
+ # Create async tasks
127
+ mean_task = df.x.mean(delay=True)
128
+ std_task = df.x.std(delay=True)
129
+
130
+ # Execute asynchronously
131
+ results = await vaex.async_execute([mean_task, std_task])
132
+
133
+ return {'mean': results[0], 'std': results[1]}
134
+
135
+ # Run async function
136
+ async def main():
137
+ df = vaex.open('large_file.hdf5')
138
+ stats = await compute_statistics(df)
139
+ print(stats)
140
+
141
+ asyncio.run(main())
142
+ ```
143
+
144
+ ### Using Promises/Futures
145
+
146
+ ```python
147
+ # Get future object
148
+ future = df.x.mean(delay=True)
149
+
150
+ # Do other work...
151
+
152
+ # Get result when ready
153
+ result = future.get() # Blocks until complete
154
+ ```
155
+
156
+ ## Virtual Columns vs Materialized Columns
157
+
158
+ Understanding the difference is crucial for performance:
159
+
160
+ ### Virtual Columns (Preferred)
161
+
162
+ ```python
163
+ # Virtual column - computed on-the-fly, zero memory
164
+ df['total'] = df.price * df.quantity
165
+ df['log_sales'] = df.sales.log()
166
+ df['full_name'] = df.first_name + ' ' + df.last_name
167
+
168
+ # Check if virtual
169
+ print(df.is_local('total')) # False = virtual
170
+
171
+ # Benefits:
172
+ # - Zero memory overhead
173
+ # - Always up-to-date if source data changes
174
+ # - Fast to create
175
+ ```
176
+
177
+ ### Materialized Columns
178
+
179
+ ```python
180
+ # Materialize a virtual column
181
+ df['total_materialized'] = df['total'].values
182
+
183
+ # Or use materialize method
184
+ df = df.materialize(df['total'], inplace=True)
185
+
186
+ # Check if materialized
187
+ print(df.is_local('total_materialized')) # True = materialized
188
+
189
+ # When to materialize:
190
+ # - Column computed repeatedly (amortize cost)
191
+ # - Complex expression used in many operations
192
+ # - Need to export data
193
+ ```
194
+
195
+ ### Deciding: Virtual vs Materialized
196
+
197
+ ```python
198
+ # Virtual is better when:
199
+ # - Column is simple (x + y, x * 2, etc.)
200
+ # - Column used infrequently
201
+ # - Memory is limited
202
+
203
+ # Materialize when:
204
+ # - Complex computation (multiple operations)
205
+ # - Used repeatedly in aggregations
206
+ # - Slows down other operations
207
+
208
+ # Example: Complex calculation used many times
209
+ df['complex'] = (df.x.log() * df.y.sqrt() + df.z ** 2).values # Materialize
210
+ ```
211
+
212
+ ## Caching Strategies
213
+
214
+ Vaex automatically caches some operations, but you can optimize further:
215
+
216
+ ### Automatic Caching
217
+
218
+ ```python
219
+ # First call computes and caches
220
+ mean1 = df.x.mean() # Computes
221
+
222
+ # Second call uses cache
223
+ mean2 = df.x.mean() # From cache (instant)
224
+
225
+ # Cache invalidated if DataFrame changes
226
+ df['new_col'] = df.x + 1
227
+ mean3 = df.x.mean() # Recomputes
228
+ ```
229
+
230
+ ### State Management
231
+
232
+ ```python
233
+ # Save DataFrame state (includes virtual columns)
234
+ df.state_write('state.json')
235
+
236
+ # Load state later
237
+ df_new = vaex.open('data.hdf5')
238
+ df_new.state_load('state.json') # Restores virtual columns, selections
239
+ ```
240
+
241
+ ### Checkpoint Pattern
242
+
243
+ ```python
244
+ # Export intermediate results for complex pipelines
245
+ df['processed'] = complex_calculation(df)
246
+
247
+ # Save checkpoint
248
+ df.export_hdf5('checkpoint.hdf5')
249
+
250
+ # Resume from checkpoint
251
+ df = vaex.open('checkpoint.hdf5')
252
+ # Continue processing...
253
+ ```
254
+
255
+ ## Memory Management
256
+
257
+ Optimize memory usage for very large datasets:
258
+
259
+ ### Memory-Mapped Files
260
+
261
+ ```python
262
+ # HDF5 and Arrow are memory-mapped (optimal)
263
+ df = vaex.open('data.hdf5') # No memory used until accessed
264
+
265
+ # File stays on disk, only accessed portions loaded to RAM
266
+ mean = df.x.mean() # Streams through data, minimal memory
267
+ ```
268
+
269
+ ### Chunked Processing
270
+
271
+ ```python
272
+ # Process large DataFrame in chunks
273
+ chunk_size = 1_000_000
274
+
275
+ for i1, i2, chunk in df.to_pandas_df(chunk_size=chunk_size):
276
+ # Process chunk (careful: defeats Vaex's purpose)
277
+ process_chunk(chunk)
278
+
279
+ # Better: Use Vaex operations directly (no chunking needed)
280
+ result = df.x.mean() # Handles large data automatically
281
+ ```
282
+
283
+ ### Monitoring Memory Usage
284
+
285
+ ```python
286
+ # Check DataFrame memory footprint
287
+ print(df.byte_size()) # Bytes used by materialized columns
288
+
289
+ # Check column memory
290
+ for col in df.get_column_names():
291
+ if df.is_local(col):
292
+ print(f"{col}: {df[col].nbytes / 1e9:.2f} GB")
293
+
294
+ # Profile operations
295
+ import vaex.profiler
296
+ with vaex.profiler():
297
+ result = df.x.mean()
298
+ ```
299
+
300
+ ## Parallel Computation
301
+
302
+ Vaex automatically parallelizes operations:
303
+
304
+ ### Multithreading
305
+
306
+ ```python
307
+ # Vaex uses all CPU cores by default
308
+ import vaex
309
+
310
+ # Check/set thread count
311
+ print(vaex.multithreading.thread_count_default)
312
+ vaex.multithreading.thread_count_default = 8 # Use 8 threads
313
+
314
+ # Operations automatically parallelize
315
+ mean = df.x.mean() # Uses all threads
316
+ ```
317
+
318
+ ### Distributed Computing with Dask
319
+
320
+ ```python
321
+ # Convert to Dask for distributed processing
322
+ import vaex
323
+ import dask.dataframe as dd
324
+
325
+ # Create Vaex DataFrame
326
+ df_vaex = vaex.open('large_file.hdf5')
327
+
328
+ # Convert to Dask
329
+ df_dask = df_vaex.to_dask_dataframe()
330
+
331
+ # Process with Dask
332
+ result = df_dask.groupby('category')['value'].sum().compute()
333
+ ```
334
+
335
+ ## JIT Compilation
336
+
337
+ Vaex can use Just-In-Time compilation for custom operations:
338
+
339
+ ### Using Numba
340
+
341
+ ```python
342
+ import vaex
343
+ import numba
344
+
345
+ # Define JIT-compiled function
346
+ @numba.jit
347
+ def custom_calculation(x, y):
348
+ return x ** 2 + y ** 2
349
+
350
+ # Apply to DataFrame
351
+ df['custom'] = df.apply(custom_calculation,
352
+ arguments=[df.x, df.y],
353
+ vectorize=True)
354
+ ```
355
+
356
+ ### Custom Aggregations
357
+
358
+ ```python
359
+ @numba.jit
360
+ def custom_sum(a):
361
+ total = 0
362
+ for val in a:
363
+ total += val * 2 # Custom logic
364
+ return total
365
+
366
+ # Use in aggregation
367
+ result = df.x.custom_agg(custom_sum)
368
+ ```
369
+
370
+ ## Optimization Strategies
371
+
372
+ ### Strategy 1: Minimize Materializations
373
+
374
+ ```python
375
+ # Bad: Creates many materialized columns
376
+ df['a'] = (df.x + df.y).values
377
+ df['b'] = (df.a * 2).values
378
+ df['c'] = (df.b + df.z).values
379
+
380
+ # Good: Keep virtual until final export
381
+ df['a'] = df.x + df.y
382
+ df['b'] = df.a * 2
383
+ df['c'] = df.b + df.z
384
+ # Only materialize if exporting:
385
+ # df.export_hdf5('output.hdf5')
386
+ ```
387
+
388
+ ### Strategy 2: Use Selections Instead of Filtering
389
+
390
+ ```python
391
+ # Less efficient: Creates new DataFrames
392
+ df_high = df[df.value > 100]
393
+ df_low = df[df.value <= 100]
394
+ mean_high = df_high.value.mean()
395
+ mean_low = df_low.value.mean()
396
+
397
+ # More efficient: Use selections
398
+ df.select(df.value > 100, name='high')
399
+ df.select(df.value <= 100, name='low')
400
+ mean_high = df.value.mean(selection='high')
401
+ mean_low = df.value.mean(selection='low')
402
+ ```
403
+
404
+ ### Strategy 3: Batch Aggregations
405
+
406
+ ```python
407
+ # Less efficient: Multiple passes
408
+ stats = {
409
+ 'mean': df.x.mean(),
410
+ 'std': df.x.std(),
411
+ 'min': df.x.min(),
412
+ 'max': df.x.max()
413
+ }
414
+
415
+ # More efficient: Single pass
416
+ delayed = [
417
+ df.x.mean(delay=True),
418
+ df.x.std(delay=True),
419
+ df.x.min(delay=True),
420
+ df.x.max(delay=True)
421
+ ]
422
+ results = vaex.execute(delayed)
423
+ stats = dict(zip(['mean', 'std', 'min', 'max'], results))
424
+ ```
425
+
426
+ ### Strategy 4: Choose Optimal File Formats
427
+
428
+ ```python
429
+ # Slow: Large CSV
430
+ df = vaex.from_csv('huge.csv') # Can take minutes
431
+
432
+ # Fast: HDF5 or Arrow
433
+ df = vaex.open('huge.hdf5') # Instant
434
+ df = vaex.open('huge.arrow') # Instant
435
+
436
+ # One-time conversion
437
+ df = vaex.from_csv('huge.csv', convert='huge.hdf5')
438
+ # Future loads: vaex.open('huge.hdf5')
439
+ ```
440
+
441
+ ### Strategy 5: Optimize Expressions
442
+
443
+ ```python
444
+ # Less efficient: Repeated calculations
445
+ df['result'] = df.x.log() + df.x.log() * 2
446
+
447
+ # More efficient: Reuse calculations
448
+ df['log_x'] = df.x.log()
449
+ df['result'] = df.log_x + df.log_x * 2
450
+
451
+ # Even better: Combine operations
452
+ df['result'] = df.x.log() * 3 # Simplified math
453
+ ```
454
+
455
+ ## Performance Profiling
456
+
457
+ ### Basic Profiling
458
+
459
+ ```python
460
+ import time
461
+ import vaex
462
+
463
+ df = vaex.open('large_file.hdf5')
464
+
465
+ # Time operations
466
+ start = time.time()
467
+ result = df.x.mean()
468
+ elapsed = time.time() - start
469
+ print(f"Computed in {elapsed:.2f} seconds")
470
+ ```
471
+
472
+ ### Detailed Profiling
473
+
474
+ ```python
475
+ # Profile with context manager
476
+ with vaex.profiler():
477
+ result = df.groupby('category').agg({'value': 'sum'})
478
+ # Prints detailed timing information
479
+ ```
480
+
481
+ ### Benchmarking Patterns
482
+
483
+ ```python
484
+ # Compare strategies
485
+ def benchmark_operation(operation, name):
486
+ start = time.time()
487
+ result = operation()
488
+ elapsed = time.time() - start
489
+ print(f"{name}: {elapsed:.3f}s")
490
+ return result
491
+
492
+ # Test different approaches
493
+ benchmark_operation(lambda: df.x.mean(), "Direct mean")
494
+ benchmark_operation(lambda: df[df.x > 0].x.mean(), "Filtered mean")
495
+ benchmark_operation(lambda: df.x.mean(selection='positive'), "Selection mean")
496
+ ```
497
+
498
+ ## Common Performance Issues and Solutions
499
+
500
+ ### Issue: Slow Aggregations
501
+
502
+ ```python
503
+ # Problem: Multiple separate aggregations
504
+ for col in df.column_names:
505
+ print(f"{col}: {df[col].mean()}")
506
+
507
+ # Solution: Batch with delay=True
508
+ delayed = [df[col].mean(delay=True) for col in df.column_names]
509
+ results = vaex.execute(delayed)
510
+ for col, result in zip(df.column_names, results):
511
+ print(f"{col}: {result}")
512
+ ```
513
+
514
+ ### Issue: High Memory Usage
515
+
516
+ ```python
517
+ # Problem: Materializing large virtual columns
518
+ df['large_col'] = (complex_expression).values
519
+
520
+ # Solution: Keep virtual, or materialize and export
521
+ df['large_col'] = complex_expression # Virtual
522
+ # Or: df.export_hdf5('with_new_col.hdf5')
523
+ ```
524
+
525
+ ### Issue: Slow Exports
526
+
527
+ ```python
528
+ # Problem: Exporting with many virtual columns
529
+ df.export_csv('output.csv') # Slow if many virtual columns
530
+
531
+ # Solution: Export to HDF5 or Arrow (faster)
532
+ df.export_hdf5('output.hdf5')
533
+ df.export_arrow('output.arrow')
534
+
535
+ # Or materialize first for CSV
536
+ df_materialized = df.materialize()
537
+ df_materialized.export_csv('output.csv')
538
+ ```
539
+
540
+ ### Issue: Repeated Complex Calculations
541
+
542
+ ```python
543
+ # Problem: Complex virtual column used repeatedly
544
+ df['complex'] = df.x.log() * df.y.sqrt() + df.z ** 3
545
+ result1 = df.groupby('cat1').agg({'complex': 'mean'})
546
+ result2 = df.groupby('cat2').agg({'complex': 'sum'})
547
+ result3 = df.complex.std()
548
+
549
+ # Solution: Materialize once
550
+ df['complex'] = (df.x.log() * df.y.sqrt() + df.z ** 3).values
551
+ # Or: df = df.materialize('complex')
552
+ ```
553
+
554
+ ## Performance Best Practices Summary
555
+
556
+ 1. **Use HDF5 or Arrow formats** - Orders of magnitude faster than CSV
557
+ 2. **Leverage lazy evaluation** - Don't force computation until necessary
558
+ 3. **Batch operations with delay=True** - Minimize passes through data
559
+ 4. **Keep columns virtual** - Materialize only when beneficial
560
+ 5. **Use selections not filters** - More efficient for multiple segments
561
+ 6. **Profile your code** - Identify bottlenecks before optimizing
562
+ 7. **Avoid `.values` and `.to_pandas_df()`** - Keep operations in Vaex
563
+ 8. **Parallelize naturally** - Vaex uses all cores automatically
564
+ 9. **Export to efficient formats** - Checkpoint complex pipelines
565
+ 10. **Optimize expressions** - Simplify math and reuse calculations
566
+
567
+ ## Related Resources
568
+
569
+ - For DataFrame basics: See `core_dataframes.md`
570
+ - For data operations: See `data_processing.md`
571
+ - For file I/O optimization: See `io_operations.md`