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alchemistry / alchemlyb

the simple alchemistry library
https://alchemlyb.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Remove GromacsWrapper dependency from alchemlyb.parsers.gmx #16

Closed dotsdl closed 7 years ago

dotsdl commented 7 years ago

We currently use the gromacs.fileformats.XVG class for parsing out data from XVG files in the alchemlyb.parsers.gmx module. This works well, but it means GromacsWrapper is a dependency and it is not yet working under Python 3. This holds back alchemlyb from full Python 3 support.

I recommend implementing a helper function in alchemlyb.parsers.gmx that parses out the raw tabular information of an XVG file similarly to how the GromacsWrapper XVG class does this in its XVG.to_df() method. We cannot outright lift the code from GromacsWrapper due to its licensing, but we can reimplement the (minimal) functionality we need here.

orbeckst commented 7 years ago

I think this can be closed after the merge of #19.