choderalab/yank: 0.24.1 - Bugfix release
- Fixed import of
logsumexp() which was moved from
- 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
'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).
- The class
yank.utils.TLeap can now create octahedral boxes. This is not exposed in the YAML script yet, however (#1160).