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@SimonBoothroyd SimonBoothroyd released this 07 Aug 15:45
· 110 commits to master since this release
v0.2.0
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Learn about vigilant mode.

This release overhauls the frameworks data curation abilities. In particular, it adds

  • a significant amount of data filters, including to filter by state, substance composition and chemical functionalities.

and components to

  • easily import all of the ThermoML and FreeSolv archives.
  • convert between property types (currently density <-> excess molar volume).
  • select data points close to a set of target states, and substances which contain specific functionalities (i.e.select only data points measured for ketones, alcohols or alkanes).

More information about the new curation abilities can be found in the documentation.

New Features

  • PR #260: Data set curation overhaul.
  • PR #261: Adds PhysicalPropertyDataSet.from_pandas

Breaking Changes

  • All of the PhysicalPropertyDataSet.filter_by_XXX functions have now been removed in favor of the new curation components. See the documentation for information about the newly available filters and more.

See our installation instructions to get started with the new release!

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

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