bfflearn 0.1.0.dev2__tar.gz → 0.1.0.dev3__tar.gz

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Files changed (61) hide show
  1. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/PKG-INFO +1 -1
  2. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/__init__.py +1 -1
  3. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bfflearn.egg-info/PKG-INFO +1 -1
  4. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/pyproject.toml +1 -1
  5. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/LICENSE +0 -0
  6. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/README.md +0 -0
  7. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/__init__.py +0 -0
  8. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/gaussian_process.py +0 -0
  9. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/kernels.py +0 -0
  10. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/learning.py +0 -0
  11. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/likelihoods.py +0 -0
  12. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/posterior.py +0 -0
  13. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/priors.py +0 -0
  14. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/results.py +0 -0
  15. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/bayes/utils.py +0 -0
  16. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/cli.py +0 -0
  17. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/data.py +0 -0
  18. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/domain/__init__.py +0 -0
  19. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/domain/bias.py +0 -0
  20. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/domain/specs.py +0 -0
  21. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/domain/trainset.py +0 -0
  22. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/__init__.py +0 -0
  23. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/colvars.py +0 -0
  24. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/commands.py +0 -0
  25. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/cp2k.py +0 -0
  26. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/logs.py +0 -0
  27. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/mdp.py +0 -0
  28. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/plumed.py +0 -0
  29. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/progress.py +0 -0
  30. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/schedulers.py +0 -0
  31. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/io/utils.py +0 -0
  32. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/mcmc/__init__.py +0 -0
  33. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/mcmc/convergence.py +0 -0
  34. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/mcmc/proposal.py +0 -0
  35. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/mcmc/sampler.py +0 -0
  36. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/plotting.py +0 -0
  37. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/qoi/__init__.py +0 -0
  38. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/qoi/analysis.py +0 -0
  39. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/qoi/data.py +0 -0
  40. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/qoi/hbonds.py +0 -0
  41. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/qoi/rdf.py +0 -0
  42. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/qoi/routines.py +0 -0
  43. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/tools.py +0 -0
  44. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/topology.py +0 -0
  45. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/__init__.py +0 -0
  46. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/configs.py +0 -0
  47. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/examples.py +0 -0
  48. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/learn.py +0 -0
  49. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/md.py +0 -0
  50. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/prepare.py +0 -0
  51. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/qoi.py +0 -0
  52. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/runsims.py +0 -0
  53. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/simulate.py +0 -0
  54. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/train.py +0 -0
  55. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/workflows/validate.py +0 -0
  56. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bfflearn.egg-info/SOURCES.txt +0 -0
  57. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bfflearn.egg-info/dependency_links.txt +0 -0
  58. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bfflearn.egg-info/entry_points.txt +0 -0
  59. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bfflearn.egg-info/requires.txt +0 -0
  60. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bfflearn.egg-info/top_level.txt +0 -0
  61. {bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/setup.cfg +0 -0
{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/PKG-INFO RENAMED
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  Metadata-Version: 2.4
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  Name: bfflearn
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- Version: 0.1.0.dev2
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+ Version: 0.1.0.dev3
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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: GNU GENERAL PUBLIC LICENSE
{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/__init__.py RENAMED
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  from importlib import import_module
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- __version__ = "0.1.0.dev2"
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+ __version__ = "0.1.0.dev3"
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  __all__ = [
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  "bayes",
{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bfflearn.egg-info/PKG-INFO RENAMED
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  Metadata-Version: 2.4
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  Name: bfflearn
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- Version: 0.1.0.dev2
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+ Version: 0.1.0.dev3
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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: GNU GENERAL PUBLIC LICENSE
{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/pyproject.toml RENAMED
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  [project]
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  name = "bfflearn"
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- version = "0.1.0.dev2"
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+ version = "0.1.0.dev3"
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  description = "Bayesian workflows for fixed-charge molecular force fields"
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  authors = [
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  { name="Vojtech Kostal", email="vojtakostal8@gmail.com" }
{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/LICENSE RENAMED
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{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/README.md RENAMED
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{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/cli.py RENAMED
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{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/bff/data.py RENAMED
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{bfflearn-0.1.0.dev2 → bfflearn-0.1.0.dev3}/setup.cfg RENAMED
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