Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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update how simpson integration is called #281

Closed orbeckst closed 1 week ago

orbeckst commented 1 week ago

In fep.py

AttributeError: module 'scipy.integrate' has no attribute 'simps'. Did you mean: 'simpson'?