Changelog#

v1.0.1#

Added:

  • Debug script in devtools to test OpenMM installation.

  • Use rever to manage changelog.

Changed:

  • Updated docs to reference miniforge instead of mambaforge since they are the same now, see conda-forge/miniforge.

  • The LomapAtomMapper defaults have now changed to better reflect real-life usage. Key kwarg changes include; max3d=1.0 and shift=False.

Fixed:

  • Calling get_forward_and_reverse_energy_analysis in the RFE and AFE protocols now results a warning if any results are None due to MBAR convergence issues.

  • Checkpoint interval default value has been set to 250 ps instead of 1 ps. This better matches the previous default for openfe versions < 1.0rc (See issue #772).