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Releases: luigibonati/mlcolvar

v1.1.1

12 Jun 17:03
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Bug fixes to v1.1 (see #144)

v1.1.0

22 Dec 22:21
fd7bce8
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Bug fixes + sensitivity analysis

What's Changed

Full Changelog: v1.0.1...v1.1.0

v1.0.1

25 Oct 08:58
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Bug fixes and doc improvements

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Full Changelog: v1.0.0...v1.0.1

v1.0.0

02 Jun 04:20
bf93482
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First stable release of mlcolvar package. Most of the changes with respect to 0.3.0 are related to documentation and notebooks illustrating tutorials and examples on how to use and expand the library, together with small fixes and enhancements.

What's Changed

Full Changelog: v0.3.0...v1.0.0

v0.3.0 (mlcolvar)

02 May 13:24
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First mlcolvar release

The library went through a complete refactoring (including being renamed from mlcvs to mlcolvar) with new structure and APIs.

Main changes

  • Pytorch lightning support
  • Modular CV structure
  • Dict-like datasets
  • Many new CVs methods

Pull requests

Only the recent changes are shown in this list:

New Contributors

Full Changelog: v0.2.2...v0.3.0

v0.2.2 (mlcvs)

26 Apr 22:32
5b940a3
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What's Changed

  • Fix bug in the logging for the tutorials (see #25)

Note that this is the last version that does not use the PyTorch Lightning high-level framework, and in which the module is named mlcvs.

Full Changelog: v0.2.1...v0.2.2

v0.2.1

12 Jan 20:29
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What's Changed

  • Prune the tree: move general functions to base class NNCV by @luigibonati in #18
  • add autoencoder cv by @luigibonati in #22
  • Add CodeQL workflow for GitHub code scanning by @lgtm-com in #21

New Contributors

  • @lgtm-com made their first contribution in #21

Full Changelog: v0.2.0...v0.2.1

v0.2.0

15 Nov 23:46
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Added DeepTDA cvs

What's Changed

New Contributors

Full Changelog: v0.1.1...v0.2.0

v0.1.1

15 Nov 23:45
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DeepTICA improvements and bugfixes

What's Changed

  • Tprime evaluation and Solve TICA problem with not-symmetric Correlation Matrix by @nicolopedrani in #13

New Contributors

Full Changelog: v0.1.0...v0.1.1

v0.1.0

15 Nov 23:43
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Initial version of the code

Full Changelog: 0.0.0...v0.1.0