Fix analysis on 32-bit platforms OS agnostic More robust analysis tests Pin Cerberus to 1.1 as 1.2 breaks some schemas. Proper fix in a later version. UML Diagrams added to docs Fix API bug for resuming simulations without specifying how many iterations to ru
Enhancements and features Added RMSD Type restraint, requires OpenMM 7.3 or greater to access. You ...
What's Changed Add test to check platform precision using a string + fix error by @mikemhenry in ht...
What's Changed Fix #427 : Add BAR compute overlap method by @jchodera in https://github.com/chodera...
Fix bug in FIRE minimizer logging Fix Cray environment variables Make tests more robust to undersamp...
Fixed bug in parallel molecule setup which caused the same molecule to be setup multiple times. Fixe...
resume_setup and resume_experiment are True by default Fixed bug where yank analyze extract-trajecto...
Fix bug where resuming a simulation caused the checkpoint iteration to crash (#1103)
Fix bug #1012 when determining automatically the group_size of replica exchange simulations with MPI...
Bugfixes Fixed a bug that causes YANK to crash in when thermodynamic trailblazing is interrupted an...
Fixed bug in MultiExperimentAnalyzer where a path ending in the folder separator (e.g. /) caused all...
Fix bug where the stack trace of an exception raised by an MPI process would be logged incorrectly (...
Critical bug fix for Topology where ions of charged ligands were considered part of the ligand Onlin...
Bugfixes Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used ...
Expanded cutoff now able to be chosen automatically instead of just hard coded number Fixes bug caus...
Added an experimental feature that allows --status to be provided with yank script invocations to em...
Enhancements and features Added RMSD Type restraint, requires OpenMM 7.3 or greater to access. You ...
What's Changed Add test to check platform precision using a string + fix error by @mikemhenry in ht...
What's Changed Fix #427 : Add BAR compute overlap method by @jchodera in https://github.com/chodera...
Fix bug in FIRE minimizer logging Fix Cray environment variables Make tests more robust to undersamp...
Fixed bug in parallel molecule setup which caused the same molecule to be setup multiple times. Fixe...
resume_setup and resume_experiment are True by default Fixed bug where yank analyze extract-trajecto...
Fix bug where resuming a simulation caused the checkpoint iteration to crash (#1103)
Fix bug #1012 when determining automatically the group_size of replica exchange simulations with MPI...
Bugfixes Fixed a bug that causes YANK to crash in when thermodynamic trailblazing is interrupted an...
Fixed bug in MultiExperimentAnalyzer where a path ending in the folder separator (e.g. /) caused all...
Fix bug where the stack trace of an exception raised by an MPI process would be logged incorrectly (...
Critical bug fix for Topology where ions of charged ligands were considered part of the ligand Onlin...
Bugfixes Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used ...
Expanded cutoff now able to be chosen automatically instead of just hard coded number Fixes bug caus...
Added an experimental feature that allows --status to be provided with yank script invocations to em...
Enhancements and features Added RMSD Type restraint, requires OpenMM 7.3 or greater to access. You ...
What's Changed Add test to check platform precision using a string + fix error by @mikemhenry in ht...
What's Changed Fix #427 : Add BAR compute overlap method by @jchodera in https://github.com/chodera...
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