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0.1.2 - Preliminary support for exporting to Amber files and InterMol Interoperability

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@mattwthompson mattwthompson released this 27 Oct 13:32
v0.1.2
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0.1.2 - Preliminary support for exporting to Amber files and InterMol Interoperability

This pre-release of the OpenFF Interchange adds preliminary support for exporting to some file formats used by the Amber suite of biomolecular simulation programs and some support for conversions from InterMol objects. Stability, reliability, and feature completeness of these new features is not guaranteed - please report bugs or any surprising behavior.

Features added

  • #310 Adds functions that run all energy drivers at once. See openff/interchange/drivers/all.py for details.
  • #312 Adds conversion from InterMol System objects.
  • #316 Adds an experimental GROMACS parser.
  • #230 Adds experimental exports to some Amber files (.inpcrd and .prmtop).

Bug Fixes

  • #308 Fixes a bug involving duck-types NumPy types.
  • #322 Fixes a bug in which the Amber driver would not work with some mainline OpenFF force fields.

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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