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0.1.1 - Preliminary support for virtual sites and bond order-based parameter interpolation

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@mattwthompson mattwthompson released this 13 Sep 20:14
v0.1.1
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0.1.1 - Preliminary support for virtual sites and bond order-based parameter interpolation

This pre-release of the OpenFF Interchange adds preliminary support for virtual sites and bond order-based parameter interpolation. Stability and reliability with these new features is not guaranteed - please report bugs or any surprising behavior.

Note: This release is not compatible with versions of OpenMM older than 7.6.

Features added

  • #252 Improves error handling in cases of unassigned valence terms.
  • #228 Adds support for bond-order based interpolation of harmonic bond parameters.
  • #263 Adds support for bond-order based interpolation of periodic torsion parameters.
  • #244 Adds preliminary support for internally storing virtual sites following the SMIRNOFF specification.
  • #253 Adds support for virtual sites modifying partial charges via charge increments.
  • #248 Adds preliminary support exporting systems with virtual sites to GROMACS.
  • #268 Adds preliminary support exporting systems with virtual sites to OpenMM.
  • #298 Adds PotentialHandler.set_force_field_parameters
  • #300 Adds a GROMACS .gro file reader.

Behavior changed

  • #298 Refactors PotentialHandler.get_mapping to use PotentialKey objects as keys instead of Potential objects.

Documentation improvements

  • #267 Adds docstrings for most functions and classes in the source code.
  • #285 Adds an example using a SMIRNOFF force field with a liquid-phase mixture of organic compounds.
  • #286 Updates the README file.
  • #271 Adds automatic API documentation via autosummary.

Testing and reliability improvements

  • #269 OpenEye toolkits are now used in automated testing by default.
  • #281 Refactors the test suite into unit tests, interoperability tests, and energy comparison tests.
  • #289 Improves the Amber energy driver.
  • #292 Improves some ParmEd conversions.
  • #232 Fixes mypy and updates its configuration.

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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