reflectorch 1.4.0__py3-none-any.whl → 1.5.0__py3-none-any.whl

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Files changed (96) hide show
  1. reflectorch/__init__.py +17 -17
  2. reflectorch/data_generation/__init__.py +128 -128
  3. reflectorch/data_generation/dataset.py +210 -210
  4. reflectorch/data_generation/likelihoods.py +80 -80
  5. reflectorch/data_generation/noise.py +470 -470
  6. reflectorch/data_generation/priors/__init__.py +60 -60
  7. reflectorch/data_generation/priors/base.py +55 -55
  8. reflectorch/data_generation/priors/exp_subprior_sampler.py +298 -298
  9. reflectorch/data_generation/priors/independent_priors.py +195 -195
  10. reflectorch/data_generation/priors/multilayer_models.py +311 -311
  11. reflectorch/data_generation/priors/multilayer_structures.py +104 -104
  12. reflectorch/data_generation/priors/no_constraints.py +206 -206
  13. reflectorch/data_generation/priors/parametric_models.py +841 -841
  14. reflectorch/data_generation/priors/parametric_subpriors.py +369 -369
  15. reflectorch/data_generation/priors/params.py +252 -252
  16. reflectorch/data_generation/priors/sampler_strategies.py +369 -369
  17. reflectorch/data_generation/priors/scaler_mixin.py +65 -65
  18. reflectorch/data_generation/priors/subprior_sampler.py +371 -371
  19. reflectorch/data_generation/priors/utils.py +118 -118
  20. reflectorch/data_generation/process_data.py +41 -41
  21. reflectorch/data_generation/q_generator.py +280 -280
  22. reflectorch/data_generation/reflectivity/__init__.py +102 -102
  23. reflectorch/data_generation/reflectivity/abeles.py +97 -97
  24. reflectorch/data_generation/reflectivity/kinematical.py +70 -70
  25. reflectorch/data_generation/reflectivity/memory_eff.py +105 -105
  26. reflectorch/data_generation/reflectivity/numpy_implementations.py +120 -120
  27. reflectorch/data_generation/reflectivity/smearing.py +138 -138
  28. reflectorch/data_generation/reflectivity/smearing_pointwise.py +109 -109
  29. reflectorch/data_generation/scale_curves.py +112 -112
  30. reflectorch/data_generation/smearing.py +98 -98
  31. reflectorch/data_generation/utils.py +223 -223
  32. reflectorch/extensions/jupyter/__init__.py +11 -6
  33. reflectorch/extensions/jupyter/api.py +85 -0
  34. reflectorch/extensions/jupyter/callbacks.py +34 -34
  35. reflectorch/extensions/jupyter/components.py +758 -0
  36. reflectorch/extensions/jupyter/custom_select.py +268 -0
  37. reflectorch/extensions/jupyter/log_widget.py +241 -0
  38. reflectorch/extensions/jupyter/model_selection.py +495 -0
  39. reflectorch/extensions/jupyter/plotly_plot_manager.py +329 -0
  40. reflectorch/extensions/jupyter/widget.py +625 -0
  41. reflectorch/extensions/matplotlib/__init__.py +5 -5
  42. reflectorch/extensions/matplotlib/losses.py +32 -32
  43. reflectorch/extensions/refnx/refnx_conversion.py +76 -76
  44. reflectorch/inference/__init__.py +28 -24
  45. reflectorch/inference/inference_model.py +847 -1374
  46. reflectorch/inference/input_interface.py +239 -0
  47. reflectorch/inference/loading_data.py +36 -36
  48. reflectorch/inference/multilayer_fitter.py +171 -171
  49. reflectorch/inference/multilayer_inference_model.py +193 -193
  50. reflectorch/inference/plotting.py +523 -516
  51. reflectorch/inference/preprocess_exp/__init__.py +6 -6
  52. reflectorch/inference/preprocess_exp/attenuation.py +36 -36
  53. reflectorch/inference/preprocess_exp/cut_with_q_ratio.py +31 -31
  54. reflectorch/inference/preprocess_exp/footprint.py +81 -81
  55. reflectorch/inference/preprocess_exp/interpolation.py +19 -19
  56. reflectorch/inference/preprocess_exp/normalize.py +21 -21
  57. reflectorch/inference/preprocess_exp/preprocess.py +121 -121
  58. reflectorch/inference/query_matcher.py +81 -81
  59. reflectorch/inference/record_time.py +43 -43
  60. reflectorch/inference/sampler_solution.py +56 -56
  61. reflectorch/inference/scipy_fitter.py +272 -262
  62. reflectorch/inference/torch_fitter.py +87 -87
  63. reflectorch/ml/__init__.py +32 -32
  64. reflectorch/ml/basic_trainer.py +292 -292
  65. reflectorch/ml/callbacks.py +80 -80
  66. reflectorch/ml/dataloaders.py +26 -26
  67. reflectorch/ml/loggers.py +55 -55
  68. reflectorch/ml/schedulers.py +355 -355
  69. reflectorch/ml/trainers.py +200 -200
  70. reflectorch/ml/utils.py +2 -2
  71. reflectorch/models/__init__.py +15 -15
  72. reflectorch/models/activations.py +50 -50
  73. reflectorch/models/encoders/__init__.py +19 -19
  74. reflectorch/models/encoders/conv_encoder.py +218 -218
  75. reflectorch/models/encoders/conv_res_net.py +115 -115
  76. reflectorch/models/encoders/fno.py +133 -133
  77. reflectorch/models/encoders/integral_kernel_embedding.py +389 -389
  78. reflectorch/models/networks/__init__.py +14 -14
  79. reflectorch/models/networks/mlp_networks.py +434 -434
  80. reflectorch/models/networks/residual_net.py +156 -156
  81. reflectorch/paths.py +29 -27
  82. reflectorch/runs/__init__.py +31 -31
  83. reflectorch/runs/config.py +25 -25
  84. reflectorch/runs/slurm_utils.py +93 -93
  85. reflectorch/runs/train.py +78 -78
  86. reflectorch/runs/utils.py +404 -404
  87. reflectorch/test_config.py +4 -4
  88. reflectorch/train.py +4 -4
  89. reflectorch/train_on_cluster.py +4 -4
  90. reflectorch/utils.py +97 -97
  91. {reflectorch-1.4.0.dist-info → reflectorch-1.5.0.dist-info}/METADATA +129 -126
  92. reflectorch-1.5.0.dist-info/RECORD +96 -0
  93. {reflectorch-1.4.0.dist-info → reflectorch-1.5.0.dist-info}/licenses/LICENSE.txt +20 -20
  94. reflectorch-1.4.0.dist-info/RECORD +0 -88
  95. {reflectorch-1.4.0.dist-info → reflectorch-1.5.0.dist-info}/WHEEL +0 -0
  96. {reflectorch-1.4.0.dist-info → reflectorch-1.5.0.dist-info}/top_level.txt +0 -0
reflectorch/runs/train.py CHANGED
@@ -1,78 +1,78 @@
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- import click
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-
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- from reflectorch.runs.slurm_utils import save_sbatch_and_run
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- from reflectorch.runs.utils import train_from_config
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- from reflectorch.runs.config import load_config
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-
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- __all__ = [
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- 'run_train',
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- 'run_train_on_cluster',
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- 'run_test_config',
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- ]
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-
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-
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- @click.command()
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- @click.argument('config_name', type=str)
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- def run_train(config_name: str):
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- """Runs the training from the command line interface
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- Example: python -m reflectorch.train 'conf_name'
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-
20
- Args:
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- config_name (str): name of the YAML configuration file
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- """
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- config = load_config(config_name)
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- train_from_config(config)
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-
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-
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- @click.command()
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- @click.argument('config_name', type=str)
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- @click.argument('batch_size', type=int, default=512)
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- @click.argument('num_iterations', type=int, default=10)
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- def run_test_config(config_name: str, batch_size: int, num_iterations: int):
32
- """Run for the purpose of testing the configuration file.
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- Example: python -m reflectorch.test_config 'conf_name.yaml' 512 10
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-
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- Args:
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- config_name (str): name of the YAML configuration file
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- batch_size (int): overwrites the batch size in the configuration file
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- num_iterations (int): overwrites the number of iterations in the configuration file
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- """
40
- config = load_config(config_name)
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- config = _change_to_test_config(config, batch_size=batch_size, num_iterations=num_iterations)
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- train_from_config(config)
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-
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-
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- @click.command()
46
- @click.argument('config_name')
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- def run_train_on_cluster(config_name: str):
48
- config = load_config(config_name)
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- name = config['general']['name']
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- slurm_conf = config['slurm']
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-
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- res = save_sbatch_and_run(
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- name,
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- config_name,
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- time=slurm_conf['time'],
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- partition=slurm_conf['partition'],
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- reservation=slurm_conf.get('reservation', False),
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- chdir=slurm_conf.get('chdir', '~/maxwell_output'),
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- run_dir=slurm_conf.get('run_dir', None),
60
- confirm=slurm_conf.get('confirm', True),
61
- )
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- if not res:
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- print('Aborted.')
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- return
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- out, err = res
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-
67
- if err:
68
- print('Error occurred: ', err)
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- else:
70
- print('Success!', out)
71
-
72
-
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- def _change_to_test_config(config, batch_size: int, num_iterations: int):
74
- config = dict(config)
75
- config['training']['num_iterations'] = num_iterations
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- config['training']['batch_size'] = batch_size
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- config['training']['update_tqdm_freq'] = 1
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- return config
1
+ import click
2
+
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+ from reflectorch.runs.slurm_utils import save_sbatch_and_run
4
+ from reflectorch.runs.utils import train_from_config
5
+ from reflectorch.runs.config import load_config
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+
7
+ __all__ = [
8
+ 'run_train',
9
+ 'run_train_on_cluster',
10
+ 'run_test_config',
11
+ ]
12
+
13
+
14
+ @click.command()
15
+ @click.argument('config_name', type=str)
16
+ def run_train(config_name: str):
17
+ """Runs the training from the command line interface
18
+ Example: python -m reflectorch.train 'conf_name'
19
+
20
+ Args:
21
+ config_name (str): name of the YAML configuration file
22
+ """
23
+ config = load_config(config_name)
24
+ train_from_config(config)
25
+
26
+
27
+ @click.command()
28
+ @click.argument('config_name', type=str)
29
+ @click.argument('batch_size', type=int, default=512)
30
+ @click.argument('num_iterations', type=int, default=10)
31
+ def run_test_config(config_name: str, batch_size: int, num_iterations: int):
32
+ """Run for the purpose of testing the configuration file.
33
+ Example: python -m reflectorch.test_config 'conf_name.yaml' 512 10
34
+
35
+ Args:
36
+ config_name (str): name of the YAML configuration file
37
+ batch_size (int): overwrites the batch size in the configuration file
38
+ num_iterations (int): overwrites the number of iterations in the configuration file
39
+ """
40
+ config = load_config(config_name)
41
+ config = _change_to_test_config(config, batch_size=batch_size, num_iterations=num_iterations)
42
+ train_from_config(config)
43
+
44
+
45
+ @click.command()
46
+ @click.argument('config_name')
47
+ def run_train_on_cluster(config_name: str):
48
+ config = load_config(config_name)
49
+ name = config['general']['name']
50
+ slurm_conf = config['slurm']
51
+
52
+ res = save_sbatch_and_run(
53
+ name,
54
+ config_name,
55
+ time=slurm_conf['time'],
56
+ partition=slurm_conf['partition'],
57
+ reservation=slurm_conf.get('reservation', False),
58
+ chdir=slurm_conf.get('chdir', '~/maxwell_output'),
59
+ run_dir=slurm_conf.get('run_dir', None),
60
+ confirm=slurm_conf.get('confirm', True),
61
+ )
62
+ if not res:
63
+ print('Aborted.')
64
+ return
65
+ out, err = res
66
+
67
+ if err:
68
+ print('Error occurred: ', err)
69
+ else:
70
+ print('Success!', out)
71
+
72
+
73
+ def _change_to_test_config(config, batch_size: int, num_iterations: int):
74
+ config = dict(config)
75
+ config['training']['num_iterations'] = num_iterations
76
+ config['training']['batch_size'] = batch_size
77
+ config['training']['update_tqdm_freq'] = 1
78
+ return config