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MDAnalysis / pmda

Parallel algorithms for MDAnalysis
https://www.mdanalysis.org/pmda/
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Move RMSF into pmda.rms #103

Closed nawtrey closed 5 years ago

nawtrey commented 5 years ago

Need to create an rms module as in MDAnalysis.analysis.rms for RMSF. Instead of having pmda.rmsf all in one file, we will make a submodule:

rms/__init__.py rmsd.py rmsf.py

and in __init__.py we will have:

from __future__ import absolute_import`
from .rmsf import RMSF
from .rmsd import RMSD

__all__ = ["RMSD", "RMSF"]

This will require doc restructuring.

orbeckst commented 5 years ago

@nawtrey do you think you could do the refactoring? This is the main thing that holds up 0.3.0 #106 .

nawtrey commented 5 years ago

Yes, I will make new PR here shortly.