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0.1.4 Interoperability and documentation improvements

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@mattwthompson mattwthompson released this 11 Jan 20:36
v0.1.4
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0.1.4 Interoperability and documentation improvements

This pre-release of OpenFF Interchange includes minor interoperability and documentation improvements.

This release supports Python 3.8 and 3.9; it may be compatible with other versions but older and newer versions are not tested and therefore compatibility is not guaranteed.

New features

  • #355 Add Interchange.to_pdb
  • #357 Add more type annotations

Documentation improvements

  • #319 Add Foyer showcase (silica nanoparticle solvated in an organic species)
  • #358 Fix output.md
  • #352 Fix some typos in docstrings

Breaking changes

  • #357 The _OFFBioTop constructor now requires an mdtraj.Topology passed through the mdtop argumment.
  • #363 This project is no longer tested on Python 3.7

Bugfixes

  • #351 Fix setting byte order while processing bytes to NumPy arrays
  • #354 Fix positions processing in Interchange.__add__
  • e176033 Fixes nonbonded energies not being parsed while reporting energies from the OpenMM drver.

See the documentation for more information.

Please report bugs, request features, or ask questions via the issue tracker.

Please note that there will likely be API changes prior to a stable 1.0.0 release.

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