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Source: python-pymbar
Section: science
Priority: optional
Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Uploaders:
Andrius Merkys <merkys@debian.org>,
Rules-Requires-Root: no
Build-Depends:
debhelper-compat (= 13),
dh-sequence-python3,
python3-all,
python3-numexpr,
python3-numpy,
python3-pytest <!nocheck>,
python3-scipy <!nocheck>,
python3-setuptools,
Testsuite: autopkgtest-pkg-python
Standards-Version: 4.7.0
Homepage: https://simtk.org/home/pymbar
Vcs-Browser: https://salsa.debian.org/science-team/python-pymbar
Vcs-Git: https://salsa.debian.org/science-team/python-pymbar.git
Package: python3-pymbar
Architecture: all
Depends:
python3-numpy,
python3-scipy,
${misc:Depends},
${python3:Depends},
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.
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