bfflearn 0.2.0__tar.gz → 0.2.1__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 (146) hide show
  1. {bfflearn-0.2.0 → bfflearn-0.2.1}/CHANGELOG.md +7 -0
  2. {bfflearn-0.2.0 → bfflearn-0.2.1}/CITATION.cff +1 -1
  3. {bfflearn-0.2.0 → bfflearn-0.2.1}/PKG-INFO +1 -1
  4. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/__init__.py +1 -1
  5. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/gaussian_process.py +3 -2
  6. {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/PKG-INFO +1 -1
  7. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/changelog.md +8 -1
  8. {bfflearn-0.2.0 → bfflearn-0.2.1}/pyproject.toml +1 -1
  9. {bfflearn-0.2.0 → bfflearn-0.2.1}/CODE_OF_CONDUCT.md +0 -0
  10. {bfflearn-0.2.0 → bfflearn-0.2.1}/CONTRIBUTING.md +0 -0
  11. {bfflearn-0.2.0 → bfflearn-0.2.1}/LICENSE +0 -0
  12. {bfflearn-0.2.0 → bfflearn-0.2.1}/MANIFEST.in +0 -0
  13. {bfflearn-0.2.0 → bfflearn-0.2.1}/README.md +0 -0
  14. {bfflearn-0.2.0 → bfflearn-0.2.1}/SECURITY.md +0 -0
  15. {bfflearn-0.2.0 → bfflearn-0.2.1}/SUPPORT.md +0 -0
  16. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/__init__.py +0 -0
  17. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/kernels.py +0 -0
  18. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/learning.py +0 -0
  19. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/likelihoods.py +0 -0
  20. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/means.py +0 -0
  21. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/posterior.py +0 -0
  22. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/priors.py +0 -0
  23. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/results.py +0 -0
  24. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/bayes/utils.py +0 -0
  25. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/cli.py +0 -0
  26. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/data.py +0 -0
  27. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/domain/__init__.py +0 -0
  28. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/domain/bias.py +0 -0
  29. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/domain/sample.py +0 -0
  30. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/domain/specs.py +0 -0
  31. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/__init__.py +0 -0
  32. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/colvars.py +0 -0
  33. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/commands.py +0 -0
  34. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/cp2k.py +0 -0
  35. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/extxyz.py +0 -0
  36. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/logs.py +0 -0
  37. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/mdp.py +0 -0
  38. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/plumed.py +0 -0
  39. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/progress.py +0 -0
  40. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/schedulers.py +0 -0
  41. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/io/utils.py +0 -0
  42. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/mcmc/__init__.py +0 -0
  43. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/mcmc/convergence.py +0 -0
  44. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/mcmc/proposal.py +0 -0
  45. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/mcmc/sampler.py +0 -0
  46. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/plotting.py +0 -0
  47. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/__init__.py +0 -0
  48. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/analysis.py +0 -0
  49. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/data.py +0 -0
  50. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/hbonds.py +0 -0
  51. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/rdf.py +0 -0
  52. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/qoi/routines.py +0 -0
  53. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/tools.py +0 -0
  54. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/topology.py +0 -0
  55. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/__init__.py +0 -0
  56. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/__init__.py +0 -0
  57. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/campaign.py +0 -0
  58. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/config.py +0 -0
  59. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/preparation.py +0 -0
  60. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/_shared/scheduler.py +0 -0
  61. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/analyze/__init__.py +0 -0
  62. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/analyze/__main__.py +0 -0
  63. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/analyze/config.py +0 -0
  64. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/analyze/main.py +0 -0
  65. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/build/__init__.py +0 -0
  66. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/build/__main__.py +0 -0
  67. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/build/config.py +0 -0
  68. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/build/main.py +0 -0
  69. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/evaluate_snapshots/__init__.py +0 -0
  70. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/evaluate_snapshots/__main__.py +0 -0
  71. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/evaluate_snapshots/config.py +0 -0
  72. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/evaluate_snapshots/main.py +0 -0
  73. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/examples.py +0 -0
  74. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/fit/__init__.py +0 -0
  75. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/fit/__main__.py +0 -0
  76. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/fit/config.py +0 -0
  77. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/fit/main.py +0 -0
  78. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/learn/__init__.py +0 -0
  79. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/learn/__main__.py +0 -0
  80. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/learn/config.py +0 -0
  81. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/learn/main.py +0 -0
  82. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/md/__init__.py +0 -0
  83. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/md/__main__.py +0 -0
  84. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/md/config.py +0 -0
  85. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/md/main.py +0 -0
  86. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/prepare_assets/__init__.py +0 -0
  87. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/prepare_assets/__main__.py +0 -0
  88. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/prepare_assets/config.py +0 -0
  89. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/prepare_assets/main.py +0 -0
  90. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/sample/__init__.py +0 -0
  91. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/sample/__main__.py +0 -0
  92. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/sample/config.py +0 -0
  93. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/sample/main.py +0 -0
  94. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/validate/__init__.py +0 -0
  95. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/validate/__main__.py +0 -0
  96. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/validate/config.py +0 -0
  97. {bfflearn-0.2.0 → bfflearn-0.2.1}/bff/workflows/validate/main.py +0 -0
  98. {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/SOURCES.txt +0 -0
  99. {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/dependency_links.txt +0 -0
  100. {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/entry_points.txt +0 -0
  101. {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/requires.txt +0 -0
  102. {bfflearn-0.2.0 → bfflearn-0.2.1}/bfflearn.egg-info/top_level.txt +0 -0
  103. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/architecture.md +0 -0
  104. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/assets/bff-logo.pdf +0 -0
  105. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/assets/bff-logo.svg +0 -0
  106. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/cli.md +0 -0
  107. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/analyze.md +0 -0
  108. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/build.md +0 -0
  109. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/evaluate-snapshots.md +0 -0
  110. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/fit.md +0 -0
  111. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/learn.md +0 -0
  112. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/prepare-assets.md +0 -0
  113. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/sample.md +0 -0
  114. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/configuration/validate.md +0 -0
  115. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/development.md +0 -0
  116. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/examples/acetate.md +0 -0
  117. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/examples/arbitrary-data.md +0 -0
  118. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/examples/index.md +0 -0
  119. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/examples/neon-mie-lgpmd.md +0 -0
  120. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/index.md +0 -0
  121. {bfflearn-0.2.0 → bfflearn-0.2.1}/docs/installation.md +0 -0
  122. {bfflearn-0.2.0 → bfflearn-0.2.1}/mkdocs.yml +0 -0
  123. {bfflearn-0.2.0 → bfflearn-0.2.1}/setup.cfg +0 -0
  124. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_gaussian_process.py +0 -0
  125. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_learning_problem.py +0 -0
  126. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_likelihoods.py +0 -0
  127. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_priors_posterior.py +0 -0
  128. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_results.py +0 -0
  129. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/bayes/test_utils.py +0 -0
  130. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/domain/test_specs.py +0 -0
  131. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/_fake_mdanalysis.py +0 -0
  132. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/test_cp2k.py +0 -0
  133. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/test_cp2k_collect.py +0 -0
  134. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/test_logs.py +0 -0
  135. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/io/test_mdp.py +0 -0
  136. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/mcmc/test_convergence.py +0 -0
  137. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/mcmc/test_proposal.py +0 -0
  138. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/mcmc/test_sampler.py +0 -0
  139. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/qoi/test_data.py +0 -0
  140. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/test_examples.py +0 -0
  141. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/test_plotting.py +0 -0
  142. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/test_topology.py +0 -0
  143. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/workflows/test_charge_constraints.py +0 -0
  144. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/workflows/test_configs.py +0 -0
  145. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/workflows/test_regressions.py +0 -0
  146. {bfflearn-0.2.0 → bfflearn-0.2.1}/tests/workflows/test_scheduler.py +0 -0
@@ -2,6 +2,13 @@
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  ## Unreleased
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+ ## `0.2.1` - 2026-06-01
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+ ### Fixed
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+ - Restored Python 3.10 compatibility by replacing the Python 3.11-only
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+ `typing.Self` annotation in Gaussian-process model loading.
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  ## `0.2.0` - 2026-06-01
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  The public reproduction snapshot for the published study is archived as
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  cff-version: 1.2.0
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  message: "If you use BFF, please cite the repository and the associated paper."
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  title: "Bayesic Force Fields"
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- version: "0.2.0"
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+ version: "0.2.1"
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  date-released: "2026-06-01"
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  authors:
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  - family-names: Kostal
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  Metadata-Version: 2.4
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  Name: bfflearn
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  Summary: Bayesian workflows for fixed-charge molecular force fields
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  Author-email: Vojtech Kostal <vojtakostal8@gmail.com>
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  License-Expression: GPL-3.0-only
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  from pathlib import Path
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+ LGPCommitteeT = TypeVar("LGPCommitteeT", bound="LGPCommittee")
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  Summary: Bayesian workflows for fixed-charge molecular force fields
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  Author-email: Vojtech Kostal <vojtakostal8@gmail.com>
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  License-Expression: GPL-3.0-only
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  The public reproduction snapshot for the published study is archived as
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  [`v0.0.1`](https://github.com/vojtechkostal/BayesicForceFields/tree/v0.0.1).
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  Use that tag for exact reproduction of the paper results. The current
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- `0.2.0` release is a substantial workflow refactor.
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  description = "Bayesian workflows for fixed-charge molecular force fields"
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