FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated with Yank 23.7

choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

http://getyank.org

MIT License

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FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated with Yank 23.7 #1120

Open agreen69 opened 6 years ago

agreen69 commented 6 years ago

When analyzing my simulation from Yank 23.7, I get the folllowing warning:

/miniconda3/lib/python3.5/site-packages/yank/multistate/utils.py:253: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use arr[tuple(seq)] instead of arr[seq]. In the future this will be interpreted as an array index, arr[np.array(seq)], which will result either in an error or a different result. equilibrated_data = cast_data[slc]

Should I be concerned?

agreen69 commented 6 years ago

Error was generated from this command in the API. report.generate_free_energy()

andrrizzi commented 6 years ago

I think that a deprecation warning from numpy so it's nothing to be worried about. Good to keep this issue open though as a reminder to change it before the support for that feature is dropped.