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Releases: Jan8be/metadynminer.py

0.9.6

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@Jan8be Jan8be released this 29 Jan 13:06

Changes since v0.9.2:

  • From now, when plotting the only CV from 1D HILLS files, the user no longer has to specify which CV to plot
  • Fixed: local minima search using precise=True now works also on 1D FES
  • start and end time selection should work properly on 1D FES
  • multiple other minor fixes

0.9.2

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@Jan8be Jan8be released this 03 Dec 15:11
kcal/mol typo fixed

v0.8.0

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@Jan8be Jan8be released this 17 Apr 06:59
  • Jupyterhub deployment by ljocha

  • New algorithm for localisation of free energy minimy was implemented

  • Full Changelog: v0.7.0...v0.8.0

v0.7.0

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@Jan8be Jan8be released this 06 Mar 11:27
time units and DPI

v0.6.2

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@Jan8be Jan8be released this 29 Jan 13:15

Full Changelog: v0.6.1...v0.6.2

v0.6.1

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@Jan8be Jan8be released this 07 Dec 07:35
bug fixes

v0.6.0

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@Jan8be Jan8be released this 05 Dec 14:15
add method to create animations of FES flooding

v0.5.0

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@Jan8be Jan8be released this 04 Oct 09:36
added an option to draw legend in free energy profile graphs

v0.4.2

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@Jan8be Jan8be released this 04 Oct 09:20
bug fix

v0.4.0

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@Jan8be Jan8be released this 22 Sep 06:03
added the option to plot CV values