Bug#1020896: ITP: python-pymbar -- Python implementation of the multistate Bennett acceptance ratio (MBAR)

[Andrius Merkys <merkys@debian.org>]

Package: wnpp
Owner: Andrius Merkys <merkys@debian.org>
Severity: wishlist

* Package name    : python-pymbar
  Version         : 3.1.0
  Upstream Author : Michael R. Shirts, John D. Chodera
* URL             : https://simtk.org/home/pymbar
* License         : Expat
  Programming Lang: Python
  Description     : Python implementation of the multistate Bennett
acceptance ratio (MBAR)

Pymbar is a library that provides tools for optimally combining
simulations from multiple thermodynamic states using maximum likelihood
methods to compute free energies (normalization constants) and
expectation values from all of the samples simultaneously.

This package is a dependency of other tools for free energy calculation,
for instance, openmmtools.

Remark: This package is to be maintained with Debian Science Maintainers
at https://salsa.debian.org/science-team/python-pymbar