luigibonati / mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations
MIT License
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incompatibility between kdepy and latest scipy #84

Closed luigibonati closed 9 months ago

luigibonati commented 1 year ago

CI is failing due to an error in compute_fes, which is thrown by FFTKDE, but originally by scipy.brentq function.

since this started appearing in scipy=1.11.*, i would add a previous version in the requirements until this is fixed in either kdepy/scipy