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choderalab/yank: 0.24.1 - Bugfix release

Andrea Rizzi; John Chodera; Levi Naden; Kyle Beauchamp; Steven Albanese; Patrick Grinaway; Diego Prada-Gracia; Bas Rustenburg; ajsilveira; Shyam Saladi; Kevin Boehm; Jaime Rodríguez-Guerra

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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choderalab/yank-0.24.1.zip
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