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Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
https://gromacswrapper.readthedocs.org
GNU General Public License v3.0
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Test*.test_mdrun failures under Python 3.x #132

Closed orbeckst closed 6 years ago

orbeckst commented 6 years ago

The Gromacs 4.6.5 and 2018.2 tests with Python 3.6 fail (see #274), specifically

(These tests already failed for PR #127 but we merged nevertheless. This issue addresses the required clean up.)

orbeckst commented 6 years ago

It is not yet clear if this is a bug in GromacsWrapper, something in the testing framework, or ... whatever.

Insights are very welcome!

orbeckst commented 6 years ago

This is almost certainly due to something in scaling.partial_tempering https://github.com/Becksteinlab/GromacsWrapper/blob/6b87aa8aab299d58666da892382f30caa7435099/gromacs/scaling.py#L126