0.7.0

[orbeckst]

Release with bug fixes and new functionality.

Note that we now also provide conda packages (#192) so you can install with

conda install -c conda-forge alchemlyb

Highlights

• gmx parser now defaults to dropping NaN and corrupted lines (filter=True) Gromacs parser cannot handle incomplete lines with - #171
• add a base class for workflows (PR Implement the base workflow class #188)
• add filter function to gmx.extract to make it more robust (PR Implement a more robust gmx parser #183): can filter incomplete/corrupted lines (Remove corrupted lines in xvg files #126, Gromacs parser cannot handle incomplete lines with - #171) with filter=True.
• Fixed subsampling in statistical_inefficiency() when lower or step keywords are used (Issue statistical_inefficiency does not slice data frame #198, PR Sync series and dataframe in statistical_inefficieny() #199)

All Changes

See CHANGES for details.

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This discussion was created from the release 0.7.0.

[orbeckst]

The PyPi and conda-forge packages are also available.

[orbeckst]

Note that we plan to make a 1.0.0 release (#208 ) with the current API and the ABFE workflow (PR #114 ). The 1.x releases will be the last ones to support pymbar 3.x. We will then work on upgrading alchemlyb to pymbar 4.x and make a 2.x release. Due to our limited development capacity we are not planning to support 1.x/pymbar 3 after releasing alchemlyb 2.x