v0.2.1

Release 0.2.1 of MDRestraintsGenerator

Major changes

• MDAnalysis maximum pin is now remove and is now >1.0.0
• Updated readme

Full Changelog: v0.2.0...v0.2.1

MDRestraintsGenerator v0.2.0

Release v0.2.0

• This release offers a fixed point which should match the outcomes shown in our fragment paper

• Notable limitations is that scipy is pinned at <1.8, and MDAnalysis at <2.0

• This is the last release to support py<3.8.

• First PyPi release of MDRestraintsGenerator

• The next release will support MDA 2.0+ and may address changes in the scipy implementation (see #41).

Adds:

• Experimental support for COM-based restraints (FlatBottomRestraints and HarmonicRestraints)
  • Note: testing shows that they appear to work, but the FEP results have suspiciously high error bars.
• Github Actions testing

Fixes:

• capped_distance call in _search_capped now accounts for box dimensions
• limits scipy to <1.8 due to changes in circmean/circvar causing regression test failures (#41)

MDRestraintsGenerator 0.1.0

First initial release of the MDRestraintsGenerator code.

This release will be the first zenodo entry for this repository.

Note: this code is not feature complete and non-API stable.