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What would you all think about switching the license to LGPL? If the goal is maximal usage, maybe a less restrictive license would help?
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We can more easily automate tests via setup.py with "python setup.py test" using [setuptools](http://pythonhosted.org/an_example_pypi_project/setuptools.html).
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File "yank.py", line 917, in analyze
[nequil, g_t, Neff_max] = timeseries.detectEquilibration(u_n)
ValueError: too many values to unpack
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I think code would be easier to maintain and read if BAR, MBAR, and ExpGauss were all separate python files.
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Before we start merging changes for the 2.0 release, we should probably create a branch for the last 1.XX release.
We have two options:
1. Take the current git and copy it to a separate branch
2. C…
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I think I've spotted an error in the examples section of the MBAR.computePMF funcion. But it could also be me geting confused with the indices
``` python
>>> from pymbar import oldtestsystems
>>> [x_…
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Depending on how our various refactors go, we might find that there are additional key functionalities that ought to be abstracted away into a separate repo. If that ends up happening, we could consi…
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I forget: why are you hosting the docs on GitHub.io rather than readthedocs? Is there some missing feature that you wanted?
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These are two possible things that could help code maintainability and performance:
I think Cython makes _significantly_ cleaner code than, e.g., weave. For example, here is an RMSD wrapper written …