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ZENODO
Software . 2019
Data sources: Datacite
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ZENODO
Software . 2019
Data sources: ZENODO
Claim

choderalab/yank: 0.24.1 - Bugfix release

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 01 Jun 2019Publisher:Zenodo
Authors: Andrea Rizzi; John Chodera; Levi Naden; Kyle Beauchamp; Steven Albanese; Patrick Grinaway; Diego Prada-Gracia; +5 Authors
Code repository: https://github.com/choderalab/yank/tree/0.24.1

doi: 10.5281/zenodo.3236834

choderalab/yank: 0.24.1 - Bugfix release

Abstract

Bugfixes Fixed import of logsumexp() which was moved from scipy.misc to scipy.special (#1162). Fixed a bug in which validation of molecules and system file paths did not consider paths relative to the YAML script path (#1164). Improve the robustness of opening the netcdf file on resuming of the multi-state samplers by setting the environment variable HDF5_USE_FILE_LOCKING to 'FALSE' after 4 failed attempts (#1168). Fixed a bug causing a crash during exception handling (#1168). Fixed a bug causing a crash in selftest.py when loading OpenEye (#1170). Enhancements The class yank.utils.TLeap can now create octahedral boxes. This is not exposed in the YAML script yet, however (#1160).

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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