BioSimSpace 2023.5.0

This is the 2023.5.0 release of BioSimSpace. See the CHANGELOG for details.

BioSimSpace 2023.4.1

This is the 2023.4.1 release of BioSimSpace. See the CHANGELOG for details.

BioSimSpace 2023.4.0

This is the 2023.4.0 release of BioSimSpace. See the CHANGELOG for details.

BioSimSpace 2023.3.1

This is the 2023.3.0 release of BioSimSpace. See the CHANGELOG for details.

BioSimSpace 2023.3.0

This is the 2023.3.0 release of BioSimSpace. See the CHANGELOG for details.

BioSimSpace 2023.2.2

This is the 2023.2.2 release of BioSimSpace.

What's Changed

• Rename tests directory to tests for compliance with pytest standard by @lohedges in #51
• Fix parsing of AMBER standard output records by @lohedges in #56
• Re-add pre-minimisation stage to SOMD FEP configuration by @lohedges in #59
• Fixed reference to plumed.dat file in AMBER configuration input for steered molecular dynamics by @lohedges in #64
• Fixed BioSimSpace.Process.Amber.getDensity() method by @lohedges in #64

Full Changelog: 2023.2.1...2023.2.2

BioSimSpace 2023.2.1

This is the 2023.2.1 release of BioSimSpace.

What's Changed

• Fix to make BioSimSpace.IO.readMolecules work with a tuple of files again by @lohedges in #38
• Update CI for new release process by @lohedges in #34
• Fix protocol mixin inheritance by @lohedges in #41
• Update documentation for new development and release process by @lohedges in #43
• Fix SOMD inverse friction configuration parameter by @lohedges in #49
• Make clarifications regarding minimisation and equilibration stage in hydration free energy tutorial by @lohedges in #49
• Fix bug in SOMD test runner function that caused it to return prior to assertions by @lohedges in #49
• Expose extra_options and extra_lines in BioSmSpace.FreeEnergy.Relative by @lohedges in #49

Full Changelog: 2023.2.0...2023.2.1

BioSimSpace 2023.2.0

This is the 2023.2.0 release of BioSimSpace. See the CHANGELOG for details.

BioSimSpace 2023.1.2

This is the 2023.1.2 release of BioSimSpace. See the CHANGELOG for details.

BioSimSpace 2023.1.1

This is the 2023.1.1 release of BioSimSpace. See the CHANGELOG for details.