Release history¶

This section lists features and improvements of note in each release.

The full release history can be viewed at the GitHub perses releases page.

0.9.1 - Bugfix release¶

(PR #830) Added limited support for resuming simulations from the CLI. Assumes simulations are only going to be resumed from the production step and not equilibration step. To extend the simulation, change n_cycles to a larger number and re-run the CLI tool. LOGLEVEL can now be set with an environmental variable when using the CLI tool.
(PR #821) Added tests for the resume simulation functionality.
(PR #828) Addresses (issue #815) by checking the potential energy of the proposed positions before generating the RepartitonedHybridTopologyFactory.
(PR #809) The atom mapping facility was overhauled to address a bug in mapping rings (#805). Atom mapping is now handled via an AtomMapper factory that generates an AtomMapping class that localizes all relevant functionality.
(PR #824) The default timestep is now 4 fs (was 1 fs) and the minimum openMM version is now 7.5.0
(PR #812) Automatically set package version by git tag using versioneer
(PR #804) Set the default temperature back to 300 K for relative_point_mutation_setup.py.
(PR #796) Removed defunct atom_map argument from FEP constructor.