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@orbeckst orbeckst released this 01 Aug 23:27
· 159 commits to master since this release
0.5.0
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Learn about vigilant mode.

This is a major new release of alchemlyb.

Highlights/Important Changes

  • alchemlyb adopts NEP29 to effectively only support the last 2-3 minor Python versions. (#140)

    Removed support for Python 2.7 and 3.6 (issue #130, #140): supported/tested Python versions are 3.7, 3.8, 3.9 on Linux, macOS, and Windows

  • Added unit-awareness : the base unit remains kT but dataframes need to carry the unit and temperature in a DataFrame.attrs so that dataframes can be easily converted to different energy units (issue #125).

    Functions in the alchemlyb.visualisation module are now able to plot the data in different units.

  • The scipy constant for gas constant R is used for parsers instead of the constants used by the corresponding MD engine (issue #125, PR #129). This leads to small changes in results from GROMACS simulations in kT compared to the previous releases, with a relative difference on the order of 1e-7. Results in kJ/mol or kcal/mol remain the same if the conversion was performed with the old or new values of R, respectively.

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