boltz-vsynthes 1.0.0__tar.gz → 1.0.1__tar.gz

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 (120) hide show
  1. {boltz_vsynthes-1.0.0/src/boltz_vsynthes.egg-info → boltz_vsynthes-1.0.1}/PKG-INFO +1 -1
  2. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/pyproject.toml +1 -1
  3. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/main.py +8 -8
  4. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1/src/boltz_vsynthes.egg-info}/PKG-INFO +1 -1
  5. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/LICENSE +0 -0
  6. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/README.md +0 -0
  7. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/setup.cfg +0 -0
  8. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/__init__.py +0 -0
  9. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/__init__.py +0 -0
  10. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/const.py +0 -0
  11. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/crop/__init__.py +0 -0
  12. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/crop/affinity.py +0 -0
  13. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/crop/boltz.py +0 -0
  14. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/crop/cropper.py +0 -0
  15. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/feature/__init__.py +0 -0
  16. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/feature/featurizer.py +0 -0
  17. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/feature/featurizerv2.py +0 -0
  18. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/feature/symmetry.py +0 -0
  19. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/__init__.py +0 -0
  20. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/dynamic/__init__.py +0 -0
  21. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/dynamic/date.py +0 -0
  22. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/dynamic/filter.py +0 -0
  23. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/dynamic/max_residues.py +0 -0
  24. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/dynamic/resolution.py +0 -0
  25. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/dynamic/size.py +0 -0
  26. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/dynamic/subset.py +0 -0
  27. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/static/__init__.py +0 -0
  28. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/static/filter.py +0 -0
  29. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/static/ligand.py +0 -0
  30. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/filter/static/polymer.py +0 -0
  31. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/module/__init__.py +0 -0
  32. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/module/inference.py +0 -0
  33. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/module/inferencev2.py +0 -0
  34. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/module/training.py +0 -0
  35. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/module/trainingv2.py +0 -0
  36. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/mol.py +0 -0
  37. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/msa/__init__.py +0 -0
  38. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/msa/mmseqs2.py +0 -0
  39. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/pad.py +0 -0
  40. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/parse/__init__.py +0 -0
  41. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/parse/a3m.py +0 -0
  42. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/parse/csv.py +0 -0
  43. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/parse/fasta.py +0 -0
  44. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/parse/mmcif.py +0 -0
  45. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/parse/mmcif_with_constraints.py +0 -0
  46. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/parse/schema.py +0 -0
  47. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/parse/yaml.py +0 -0
  48. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/sample/__init__.py +0 -0
  49. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/sample/cluster.py +0 -0
  50. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/sample/distillation.py +0 -0
  51. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/sample/random.py +0 -0
  52. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/sample/sampler.py +0 -0
  53. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/tokenize/__init__.py +0 -0
  54. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/tokenize/boltz.py +0 -0
  55. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/tokenize/boltz2.py +0 -0
  56. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/tokenize/tokenizer.py +0 -0
  57. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/types.py +0 -0
  58. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/write/__init__.py +0 -0
  59. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/write/mmcif.py +0 -0
  60. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/write/pdb.py +0 -0
  61. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/write/utils.py +0 -0
  62. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/data/write/writer.py +0 -0
  63. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/__init__.py +0 -0
  64. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/__init__.py +0 -0
  65. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/attention.py +0 -0
  66. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/attentionv2.py +0 -0
  67. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/confidence_utils.py +0 -0
  68. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/dropout.py +0 -0
  69. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/initialize.py +0 -0
  70. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/outer_product_mean.py +0 -0
  71. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/pair_averaging.py +0 -0
  72. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/pairformer.py +0 -0
  73. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/relative.py +0 -0
  74. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/transition.py +0 -0
  75. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/triangular_attention/__init__.py +0 -0
  76. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/triangular_attention/attention.py +0 -0
  77. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/triangular_attention/primitives.py +0 -0
  78. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/triangular_attention/utils.py +0 -0
  79. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/layers/triangular_mult.py +0 -0
  80. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/__init__.py +0 -0
  81. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/bfactor.py +0 -0
  82. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/confidence.py +0 -0
  83. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/confidencev2.py +0 -0
  84. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/diffusion.py +0 -0
  85. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/diffusionv2.py +0 -0
  86. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/distogram.py +0 -0
  87. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/distogramv2.py +0 -0
  88. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/loss/validation.py +0 -0
  89. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/models/__init__.py +0 -0
  90. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/models/boltz1.py +0 -0
  91. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/models/boltz2.py +0 -0
  92. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/__init__.py +0 -0
  93. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/affinity.py +0 -0
  94. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/confidence.py +0 -0
  95. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/confidence_utils.py +0 -0
  96. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/confidencev2.py +0 -0
  97. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/diffusion.py +0 -0
  98. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/diffusion_conditioning.py +0 -0
  99. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/diffusionv2.py +0 -0
  100. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/encoders.py +0 -0
  101. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/encodersv2.py +0 -0
  102. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/transformers.py +0 -0
  103. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/transformersv2.py +0 -0
  104. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/trunk.py +0 -0
  105. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/trunkv2.py +0 -0
  106. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/modules/utils.py +0 -0
  107. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/optim/__init__.py +0 -0
  108. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/optim/ema.py +0 -0
  109. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/optim/scheduler.py +0 -0
  110. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/potentials/__init__.py +0 -0
  111. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/potentials/potentials.py +0 -0
  112. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz/model/potentials/schedules.py +0 -0
  113. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz_vsynthes.egg-info/SOURCES.txt +0 -0
  114. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz_vsynthes.egg-info/dependency_links.txt +0 -0
  115. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz_vsynthes.egg-info/entry_points.txt +0 -0
  116. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz_vsynthes.egg-info/requires.txt +0 -0
  117. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/src/boltz_vsynthes.egg-info/top_level.txt +0 -0
  118. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/tests/test_kernels.py +0 -0
  119. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/tests/test_regression.py +0 -0
  120. {boltz_vsynthes-1.0.0 → boltz_vsynthes-1.0.1}/tests/test_utils.py +0 -0
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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2
  Name: boltz-vsynthes
3
- Version: 1.0.0
3
+ Version: 1.0.1
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  Summary: Boltz for V-Synthes
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  Requires-Python: <3.13,>=3.10
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  Description-Content-Type: text/markdown
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
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4
 
5
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  [project]
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  name = "boltz-vsynthes"
7
- version = "1.0.0"
7
+ version = "1.0.1"
8
8
  requires-python = ">=3.10,<3.13"
9
9
  description = "Boltz for V-Synthes"
10
10
  readme = "README.md"
@@ -290,17 +290,17 @@ def check_inputs(data: Path) -> list[Path]:
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290
  # Check if data is a directory
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291
  if data.is_dir():
292
292
  # Get all files recursively
293
- data: list[Path] = []
293
+ valid_data = []
294
294
  for ext in (".fa", ".fas", ".fasta", ".yml", ".yaml"):
295
- data.extend(data.glob(f"**/*{ext}"))
295
+ valid_data.extend(data.glob(f"**/*{ext}"))
296
296
 
297
- if not data:
297
+ if not valid_data:
298
298
  msg = f"No .fasta or .yaml files found in {data}"
299
299
  raise RuntimeError(msg)
300
300
 
301
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  # Filter out directories and invalid file types
302
- valid_data = []
303
- for d in data:
302
+ filtered_data = []
303
+ for d in valid_data:
304
304
  if d.is_dir():
305
305
  msg = f"Found directory {d} instead of .fasta or .yaml."
306
306
  click.echo(f"Warning: {msg}")
@@ -309,13 +309,13 @@ def check_inputs(data: Path) -> list[Path]:
309
309
  msg = f"Warning: Skipping file with unsupported extension {d.suffix}"
310
310
  click.echo(msg)
311
311
  continue
312
- valid_data.append(d)
312
+ filtered_data.append(d)
313
313
 
314
- if not valid_data:
314
+ if not filtered_data:
315
315
  msg = "No valid input files found after filtering."
316
316
  raise RuntimeError(msg)
317
317
 
318
- data = valid_data
318
+ data = filtered_data
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319
  else:
320
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  # Single file case
321
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  if data.suffix not in (".fa", ".fas", ".fasta", ".yml", ".yaml"):
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
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2
  Name: boltz-vsynthes
3
- Version: 1.0.0
3
+ Version: 1.0.1
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4
  Summary: Boltz for V-Synthes
5
5
  Requires-Python: <3.13,>=3.10
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  Description-Content-Type: text/markdown
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