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choderalab / pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR)
http://pymbar.readthedocs.io
MIT License
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Examples do not work with NumPy 1.24 #484

Open mattwthompson opened 1 year ago

mattwthompson commented 1 year ago

Aliases for built-ins were deprecated in February 2021: https://numpy.org/doc/stable/release/1.20.0-notes.html#using-the-aliases-of-builtin-types-like-np-int-is-deprecated

https://github.com/choderalab/pymbar/actions/runs/3736207271/jobs/6340264997

mattwthompson commented 1 year ago

Fix in #485

mattwthompson commented 1 year ago

This will also break in the future (~6-12 months):


  /home/runner/work/pymbar/pymbar/pymbar/mbar_solvers.py:763: DeprecationWarning: 'maxiter' has been deprecated in favor of 'maxfun' and will be removed in SciPy 1.11.0.
mrshirts commented 1 year ago

Any help from me needed on these, @mattwthompson ?

mattwthompson commented 1 year ago

I don't think so, just a review & merge in the linked PR

mattwthompson commented 1 year ago

For what it's worth, the package itself seems unimpacted by these changes, so no need to make a new release