Releases: alchemistry/alchemlyb
0.5.0
This is a major new release of alchemlyb.
Highlights/Important Changes
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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
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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).
- postprocessors.units module for unit conversion
- pass_attrs decorator for safely passing unit metadata
- alchemlyb.concat() added to replace pd.concat to ensure correct unit metadata propagation
Functions in the alchemlyb.visualisation module are now able to plot the data in different units.
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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.
0.4.2
0.4.1
0.4.0
0.3.1
0.3.0
Release 0.1.0
First official release. Features high test and documentation coverage, along with refinements to existing pre-alpha functionality.
Release 0.1.0.a1
First alpha release. Features:
- Parsers for GROMACS, including reduced potentials and gradients.
- Subsampler functions for slicing, statitistical inefficiency, equilibration detection.
- Minimally functional estimators for MBAR, TI.