0.3.1

What's Changed

• Ensure SimulationRunnerIterator saves states when tearing down by @fjclark in #24

Full Changelog: 0.3.0...0.3.1

0.3.0 Improve CalcSet

What's Changed

• Feature Improved CalcSet by @fjclark in #22

This:

• Improved CalcSet so that 1) get_optimal_lam_vals can be called directly on the CalcSet object, and 2) analyse can be called directly without requiring experimental results (by specifying compare_to_exp=False).
• Documentation on PME vs RF slightly improved.

Full Changelog: 0.2.1...0.3.0

0.2.1

What's Changed

• Bugfix robust slurm queue read by @fjclark in #15

Full Changelog: 0.2.0...0.2.1

0.2.0 Support for Charged Ligands

What's Changed

• Added support for charged ligands using the co-alchemical ion approach (see https://a3fe.readthedocs.io/en/latest/guides.html#abfe-with-charged-ligands). By @fjclark in #10
• Added tests for parameterisation. By @fjclark in #10
• Made detection of username more robust (see #8). By @fjclark in #10
• Fixed bug arising from incorrect removal of “is_equilibrated” method (37de921). By @fjclark in #10

Full Changelog: https://a3fe.readthedocs.io/en/latest/CHANGELOG.html

0.1.3

What's Changed

• Bugfix write config option by @fjclark in #7

Full Changelog: 0.1.2...0.1.3

v0.1.2 Patch Release

• Fix bug in get_slurm_file_base so "=" is correctly handled as a separator, as well as spaces.

v0.1.1 Patch Release

• Fix added to prevent simulation_runner objects getting pickled before they've been fully initialised (4a1493d) . This avoids issues where an error occurs during initialisation and the object is pickled in an incomplete state (see #1).

What's Changed

• Avoid pickling simulation_runners before complete initialisation by @fjclark in #2

Full Changelog: v0.1.0...v0.1.1

v0.1.0 Initial Release

Update README installation instructions [ci skip]