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Commits on Feb 18, 2022

• Fix noegroup#49 by making nflows dependency optional (noegroup#50)

  LeonKlein

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Commits on Feb 15, 2022

• xtb/ase wrappers (noegroup#36)

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  Olllom

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  ae1dc6a

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• Sampler overhaul (noegroup#23)

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  Olllom

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• Builder API (noegroup#10)

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  3 peopleauthored
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• make matplotlib dependency optional (noegroup#44)

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  Olllom

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• added jax bijector bridge (noegroup#40)

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  jonkhler

  and

  Olllom

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• Sphinx Documentation (noegroup#38)

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  LeonKlein

  and

  Olllom

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Commits on Feb 6, 2022

• Merge pull request noegroup#42 from noegroup/normal-z

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  LeonKlein

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• apply temperature also if no cov given

  Olllom

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  288e70e

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• further test fixes

  Olllom

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• test fixes

  Olllom

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• normalize energy of NormalDistribution with T

  Olllom

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Commits on Jan 31, 2022

• Merge pull request noegroup#41 from noegroup/normal-multi-t

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  LeonKlein

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  649328d

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• sample at multiple temperatures

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  Olllom

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Commits on Dec 14, 2021

• Fix some imports (noegroup#37)

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  LeonKlein

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Commits on Nov 10, 2021

• import OpenMMBridge at top level (noegroup#34)

  Olllom

  authored
  96f065a

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Commits on Nov 4, 2021

• Fix bug in kernel_dynamic.py (noegroup#32)

  LeonKlein

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  691f5fa

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Commits on Oct 28, 2021

• fix small bug in BoltzmannGenerator sample method (noegroup#31)

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  invemichele

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Commits on Oct 14, 2021

• Free energy computation using the Bennett Acceptance Ratio (noegroup#30)

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  Olllom

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Commits on Oct 7, 2021

• Trunc Gaussian Transformer (noegroup#16)

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  Olllom

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• linlogcut energy (noegroup#29)

  Olllom

  authored
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Commits on Oct 5, 2021

• fix/silence CUDA errors and warnings (noegroup#27)

  Olllom

  authored
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• bugfix in LJ (noegroup#26)

  Olllom

  authored
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• Update readme (noegroup#25)

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  LeonKlein

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Commits on Oct 4, 2021

• Equivariant flow examples (noegroup#21)

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  LeonKlein

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Commits on Oct 1, 2021

• wrapper for torch.distributions.Transform (noegroup#24)

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  Olllom

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Commits on Sep 23, 2021

• as_numpy util function (noegroup#22)

  Olllom

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Commits on Aug 23, 2021

• added some extra autograd utils (noegroup#19)

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  jonkhler

  and

  Olllom

  authored
  91f021c

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• Global IC fixed with Euler angles (noegroup#9)

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  jonkhler

  authored
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• bugfix in log_weights, BG tests, effective sample size(noegroup#20)

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  invemichele

  and

  Olllom

  authored
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Commits on Jul 8, 2021

• added einops dependency to README

  jonkhler

  authored
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Commits on Jul 1, 2021

• Learnable normal fix (noegroup#15)

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  Olllom

  authored
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• Learnable truncated normal (noegroup#13)

  Olllom

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Commits on Jun 25, 2021

• Move CI from Travis to Github Actions (noegroup#12)

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  Olllom

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Commits on May 24, 2021

• Merge pull request noegroup#3 from noegroup/bgflow

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  Olllom

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