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MDRestraintsGenerator v0.2.0
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@IAlibay IAlibay released this 09 Aug 13:52
v0.2.0
46f782c

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)
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