bfflearn 0.1.0.dev1__py3-none-any.whl

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 (55) hide show
  1. bff/__init__.py +30 -0
  2. bff/bayes/__init__.py +11 -0
  3. bff/bayes/gaussian_process.py +285 -0
  4. bff/bayes/kernels.py +71 -0
  5. bff/bayes/learning.py +484 -0
  6. bff/bayes/likelihoods.py +142 -0
  7. bff/bayes/posterior.py +62 -0
  8. bff/bayes/priors.py +179 -0
  9. bff/bayes/results.py +327 -0
  10. bff/bayes/utils.py +333 -0
  11. bff/cli.py +254 -0
  12. bff/data.py +93 -0
  13. bff/domain/__init__.py +12 -0
  14. bff/domain/bias.py +149 -0
  15. bff/domain/specs.py +347 -0
  16. bff/domain/trainset.py +201 -0
  17. bff/io/__init__.py +12 -0
  18. bff/io/colvars.py +186 -0
  19. bff/io/commands.py +20 -0
  20. bff/io/cp2k.py +330 -0
  21. bff/io/logs.py +213 -0
  22. bff/io/mdp.py +98 -0
  23. bff/io/plumed.py +184 -0
  24. bff/io/progress.py +74 -0
  25. bff/io/schedulers.py +118 -0
  26. bff/io/utils.py +208 -0
  27. bff/mcmc/__init__.py +3 -0
  28. bff/mcmc/convergence.py +168 -0
  29. bff/mcmc/proposal.py +254 -0
  30. bff/mcmc/sampler.py +481 -0
  31. bff/plotting.py +362 -0
  32. bff/qoi/__init__.py +9 -0
  33. bff/qoi/analysis.py +209 -0
  34. bff/qoi/data.py +169 -0
  35. bff/qoi/hbonds.py +255 -0
  36. bff/qoi/rdf.py +108 -0
  37. bff/qoi/routines.py +272 -0
  38. bff/tools.py +168 -0
  39. bff/topology.py +581 -0
  40. bff/workflows/__init__.py +0 -0
  41. bff/workflows/configs.py +1147 -0
  42. bff/workflows/learn.py +77 -0
  43. bff/workflows/md.py +326 -0
  44. bff/workflows/prepare.py +788 -0
  45. bff/workflows/qoi.py +260 -0
  46. bff/workflows/runsims.py +620 -0
  47. bff/workflows/simulate.py +28 -0
  48. bff/workflows/train.py +69 -0
  49. bff/workflows/validate.py +29 -0
  50. bfflearn-0.1.0.dev1.dist-info/METADATA +913 -0
  51. bfflearn-0.1.0.dev1.dist-info/RECORD +55 -0
  52. bfflearn-0.1.0.dev1.dist-info/WHEEL +5 -0
  53. bfflearn-0.1.0.dev1.dist-info/entry_points.txt +2 -0
  54. bfflearn-0.1.0.dev1.dist-info/licenses/LICENSE +674 -0
  55. bfflearn-0.1.0.dev1.dist-info/top_level.txt +1 -0
bfflearn-0.1.0.dev1.dist-info/RECORD ADDED
@@ -0,0 +1,55 @@
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+ bff/__init__.py,sha256=_U3eVUhkbsT-_u0LyM9M1xqW6KQ7lxu1gSdV7SXqqbs,520
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+ bff/cli.py,sha256=XNK_qDtHREBqaGA0j5kV8CgJv1rLE2_1QAdIxqSfONg,6396
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+ bff/data.py,sha256=67lPx5u9x94o71VjkzV9YrBb-UippzHNStGPZb0q_aQ,3136
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+ bff/plotting.py,sha256=JxDm_CTSd0sKvZhlDNGtSHkvGNl9ncFo2CwmIldFjaE,12392
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+ bff/tools.py,sha256=QUtiDebuk691PGAb76g1X0gkx0e_l2xXNSVyM9tJxL4,4905
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+ bff/topology.py,sha256=62-iRw8ibqkYBrvbfqgpu0UdqXE3oCOgKSlwqlIgVX0,19372
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+ bff/bayes/__init__.py,sha256=QEu2-t_j7mmqGrqhrcyQWbyAqI_5pbUfcLL1j98fX1o,218
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+ bff/bayes/gaussian_process.py,sha256=Adv82bXzeLOMTlDo5W6KCrllVzFF-DuCvyeTPNaSmlA,8787
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+ bff/bayes/kernels.py,sha256=38h0Q1PUBXczGNBdcNdHcPfuMwQKYGwkn1Gaulp0NSo,2316
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+ bff/bayes/learning.py,sha256=jt059vkE4Vs25rnX9O8urjJpBgXb6_2KnlwGLpD1MGI,15899
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+ bff/bayes/likelihoods.py,sha256=kHQsvITu26ZdbhBKRqxQ1ocuiL3aFS7xUBSookxgkIM,4329
12
+ bff/bayes/posterior.py,sha256=TwVLsWkruNw70oTdehREY3Oc0OiPcOtU8B9MA1fgEIQ,1932
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+ bff/bayes/priors.py,sha256=-VYZ3fmOWA-44KQh9A6HhZZZ1lpUfmRowqhmLUk1KrM,5954
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+ bff/bayes/results.py,sha256=XI7bCENUdJF5xWrjBg0I8DB_EzfVvx82G5cTj08rL1M,12556
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+ bff/bayes/utils.py,sha256=z5NXWR8kWdEbkBiXa1HkB69IAdU0alMZOCuOq9Ixh2U,10261
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+ bff/domain/__init__.py,sha256=w9qSjQFcZ4FMzfTDbJVUWyKdzZ7sbhNcDqCzkOyQ4iM,302
17
+ bff/domain/bias.py,sha256=bcJgmSTW_5Ofhfvb4CH_1CrfLyviZe8vVXwUlNc5zbA,5372
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+ bff/domain/specs.py,sha256=7-Ir8Zi9B55MzJWmHBuQRVivIiwlU1vk32b1XOUpEng,11439
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+ bff/domain/trainset.py,sha256=E7Uobhug0N6n3znInQRNh7RQlozk3AVK5TGDVAde_cw,6708
20
+ bff/io/__init__.py,sha256=F0Exps9Ummc3s-iUemTecSSeVTWrmsY4CfT8TDeaB0Y,202
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+ bff/io/colvars.py,sha256=-zw9oMVp6n8eGDAzfXb2zezGgWUNKo8q3CRKftB3FyU,5534
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+ bff/io/commands.py,sha256=f_iMtiagBUBof8g0-MloPx5da_-KvgTf8PMrNUf3N8E,655
23
+ bff/io/cp2k.py,sha256=IuRrpAbhIly5t8XNBiTtRH9BnYLqhff5tWAtD_6CJJU,9060
24
+ bff/io/logs.py,sha256=-rhqpQO19DVJchS3pQ6CDmFSFzqPya-GuJq5lvnVUUM,6947
25
+ bff/io/mdp.py,sha256=y1cq8xpZIZmuOSzblscJDHfhBu3iX58AwB1kVh64b64,2659
26
+ bff/io/plumed.py,sha256=T1XqohwsYNUc-pIDO5DJgQ9MTpxaAtouosD3nlRd_Mc,5232
27
+ bff/io/progress.py,sha256=0btAABHRrSIQLMh8DrVm9BWep8Rb-iEWfiKIxdI6qN4,1865
28
+ bff/io/schedulers.py,sha256=ur3ngRHgoRg_hYcqXeQUfXM-mZoh_ZYphZ-8w9CpLzE,3269
29
+ bff/io/utils.py,sha256=bvQqQ_MFoFX0SxeqlPEmYAU46Tl7XB7Xi05-XSiEx-0,7066
30
+ bff/mcmc/__init__.py,sha256=g9Q54OYNuhG2ziAlW6CumaPtBO2ynBHxUoPPmb4xS9o,95
31
+ bff/mcmc/convergence.py,sha256=ixTYHtMM-3DIiDD4AGmGw8knGqrccxcOSAmSVuFa7H4,4636
32
+ bff/mcmc/proposal.py,sha256=A86WzgPEL2Y7IPuWp3IoTdHxV7pQlIngqOJKpqCw9AA,8244
33
+ bff/mcmc/sampler.py,sha256=I0hLlw2cvqDi3LEtpM0D7iUokigu-coBnal-M7AGD0Y,16881
34
+ bff/qoi/__init__.py,sha256=Ve3lMLu4oWMo23R-gN31q6UfOCt4qNq_bAFXOKthmZs,136
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+ bff/qoi/analysis.py,sha256=xJhzpEL3KkLN5y3i7UyeFJQXjMMvreB8xTr0L6syttU,6224
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+ bff/qoi/data.py,sha256=uRapUzOKVAX2dZhfdq4w--OsU1pda1TJngtd8a6Ieck,6208
37
+ bff/qoi/hbonds.py,sha256=fHC6U_rYBYO9W9TLkX-Onh5uc27jRwWDLp0kBs1sbgw,7453
38
+ bff/qoi/rdf.py,sha256=sOCLH8sUHrQOaPwq3IeWUl0LwncukaY5F5syWHzK9dY,2946
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+ bff/qoi/routines.py,sha256=lsvz0GT2zY1Pz9js57QpL88CDsXhZOnEHu5T1pP2jgk,8799
40
+ bff/workflows/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ bff/workflows/configs.py,sha256=NuqiaPWAZ24pB5n5L0m7Zi69K51esQnH73iHlkIDgoM,38919
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+ bff/workflows/learn.py,sha256=DuFKuCeFPPhlciZv0m_8SLGkbVdeUyYguhEFKOgnLi4,2394
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+ bff/workflows/md.py,sha256=cFe2rzAWPFjm1GUOo3g2hTYSujNFS_36c0AIjmfhKEU,11211
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+ bff/workflows/prepare.py,sha256=canwjs6zr4YWvCSynqhwyOgK5AhOYjhKJuZKbxDBta4,24967
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+ bff/workflows/qoi.py,sha256=Y2y4cT046ru0QGVLZbHFyoYa6YpoGVGzkW4fMG8bjxE,8385
46
+ bff/workflows/runsims.py,sha256=PiIYmRYw4Okuc0nJ91UT67ViTvptlZdvEkO43TaVTjk,20163
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+ bff/workflows/simulate.py,sha256=C761_MJ04IlBYawIdgpDW2bFMAC-ECcdz7yGtgJ5viI,845
48
+ bff/workflows/train.py,sha256=YbidKlLgvkk1-b7CvZkR0HhxsKBDQpGhxVKjXl6jCKk,2171
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+ bff/workflows/validate.py,sha256=tPytVshFv2bw53KKmmIYcup1nFxfhmYinGEe7zKn00k,875
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+ bfflearn-0.1.0.dev1.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
51
+ bfflearn-0.1.0.dev1.dist-info/METADATA,sha256=tEj4UruIAb8ushWJ94yplHWGwEPK6I6w22US-ppl_b8,47766
52
+ bfflearn-0.1.0.dev1.dist-info/WHEEL,sha256=aeYiig01lYGDzBgS8HxWXOg3uV61G9ijOsup-k9o1sk,91
53
+ bfflearn-0.1.0.dev1.dist-info/entry_points.txt,sha256=h5ncfp7JLtdRHTru6Bs1THAk8WYcgoCf3FyyDcCO5Ds,36
54
+ bfflearn-0.1.0.dev1.dist-info/top_level.txt,sha256=rfsd2vd2-rP4DtyTF6Yd95FWl_PIHhBFwHRtHyhTN_s,4
55
+ bfflearn-0.1.0.dev1.dist-info/RECORD,,
bfflearn-0.1.0.dev1.dist-info/WHEEL ADDED
@@ -0,0 +1,5 @@
1
+ Wheel-Version: 1.0
2
+ Generator: setuptools (82.0.1)
3
+ Root-Is-Purelib: true
4
+ Tag: py3-none-any
5
+
bfflearn-0.1.0.dev1.dist-info/entry_points.txt ADDED
@@ -0,0 +1,2 @@
1
+ [console_scripts]
2
+ bff = bff.cli:app