What's Changed API BREAKING: To ensure consistency of the data when appending real time stats make sure that you make the online_analysis_interval of your MultiStateSampler object to match the checkpoint_interval of your MultiStateReporter. It will error if this is not the case. More info at https://github.com/choderalab/openmmtools/pull/692 manually casting objects to np arrays when reading checkpoint by @ijpulidos in https://github.com/choderalab/openmmtools/pull/701 report mode GPU is in and write out gpu UUID by @mikemhenry in https://github.com/choderalab/openmmtools/pull/699 Appending real time stats by @ijpulidos in https://github.com/choderalab/openmmtools/pull/692 Fixes issue #694 by @mikemhenry in https://github.com/choderalab/op...
Fixed bug in MultiExperimentAnalyzer where a path ending in the folder separator (e.g. /) caused all...
0.18.1 - Bugfix release This is a minor bugfix release. New features Improvements for HostGuest* cl...
Fix analysis on 32-bit platforms OS agnostic More robust analysis tests Pin Cerberus to 1.1 as 1.2 b...
What's Changed manually casting objects to np arrays when reading checkpoint by @ijpulidos in https...
0.23.0 - latest numba support and real time stats enhancements Please note that there is an API brea...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
Bugfix Fix issue where if None was used for online_analysis_interval an error would be thrown by @m...
What's Changed Bugfixes Bug in replica mixing in MPI multi-GPU runs--where some replicas were simul...
Bugfixes Fixed a bug in multistateanalyzer.py where a function was imported from openmmtools.utils ...
Bugfixes Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used ...
What's changed Changed behaviors LangevinDynamicsMove now uses openmm.LangevinMiddleIntegrator (a B...
What's Changed Add test to check platform precision using a string + fix error by @mikemhenry in ht...
Enhancements and features Added RMSD Type restraint, requires OpenMM 7.3 or greater to access. You ...
New features Added support in AbsoluteAlchemicalFactory for handling multiple independent alchemica...
What's Changed Catch LennardJonesGenerator made NB functions. by @Lnaden in https://github.com/chod...
Fixed bug in MultiExperimentAnalyzer where a path ending in the folder separator (e.g. /) caused all...
0.18.1 - Bugfix release This is a minor bugfix release. New features Improvements for HostGuest* cl...
Fix analysis on 32-bit platforms OS agnostic More robust analysis tests Pin Cerberus to 1.1 as 1.2 b...
What's Changed manually casting objects to np arrays when reading checkpoint by @ijpulidos in https...
0.23.0 - latest numba support and real time stats enhancements Please note that there is an API brea...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
Bugfix Fix issue where if None was used for online_analysis_interval an error would be thrown by @m...
What's Changed Bugfixes Bug in replica mixing in MPI multi-GPU runs--where some replicas were simul...
Bugfixes Fixed a bug in multistateanalyzer.py where a function was imported from openmmtools.utils ...
Bugfixes Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used ...
What's changed Changed behaviors LangevinDynamicsMove now uses openmm.LangevinMiddleIntegrator (a B...
What's Changed Add test to check platform precision using a string + fix error by @mikemhenry in ht...
Enhancements and features Added RMSD Type restraint, requires OpenMM 7.3 or greater to access. You ...
New features Added support in AbsoluteAlchemicalFactory for handling multiple independent alchemica...
What's Changed Catch LennardJonesGenerator made NB functions. by @Lnaden in https://github.com/chod...
Fixed bug in MultiExperimentAnalyzer where a path ending in the folder separator (e.g. /) caused all...
0.18.1 - Bugfix release This is a minor bugfix release. New features Improvements for HostGuest* cl...
Fix analysis on 32-bit platforms OS agnostic More robust analysis tests Pin Cerberus to 1.1 as 1.2 b...