There is a newer version of the record available.

Published June 1, 2019 | Version 0.24.1
Software Open

choderalab/yank: 0.24.1 - Bugfix release

Authors/Creators

  • 1. @choderalab
  • 2. Memorial Sloan Kettering Cancer Center
  • 3. @MolSSI at Virginia Tech
  • 4. Onai
  • 5. Hospital Infantil de México Federico Gómez.
  • 6. California Institute of Technology
  • 7. @volkamerlab + @choderalab

Description

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).

Files

choderalab/yank-0.24.1.zip

Files (8.6 MB)

Name Size Download all
md5:04b1904d0d0fb0ee4e0dfd321a8f6c8a
8.6 MB Preview Download

Additional details

Related works

Is supplement to
https://github.com/choderalab/yank/tree/0.24.1 (URL)