0.3.17

0.3.17 Improved OpenMM virtual site implementation

This release reverts some previous changes away from the use of openmm.LocalCoordinatesSite, which is the only strictly proper way to handle SMIRNOFF-style virtual sites in OpenMM.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.16

0.3.16 Improved virtual site support

This release exposes an ewald_tolerance argument to OpenMM methods and refactors how OpenMM virtual site objects, and positions of systems containing virtual sites, are constructed

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.15

0.3.15 Bugfix release

This release fixes four bugs with no common theme.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.14

0.3.14 Bugfix release and improved virtual site support

This release fixes a bug with charge assignment when virtual sites are present and improves virtual site support in GROMACS, including BondCharge virtual sites and four-site water models.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.13

0.3.13 Bugfix release

This release fixes a bug with BondCharge virtual sites, improves visualization of and computing positions of virtual sites, and refactors the OpenMM export to use more standard virtual site types.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.12

0.3.12 Minor feature release

This release makes OpenMM an optional dependency at runtime. Installing the conda package openff-interchange-base, or installing from source, is required.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.11

0.3.11 Minor feature release

This release updates some internal components and Interchange.to_openmm to use 0.4 version of vdWHandler.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.10

0.3.10 Minor feature release

This release includes some updates to the Foyer compatibility layer, installation-level compatibility with Pydantic 2, and support for the future 0.4 version of vdWHandler.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.9

0.3.9 Bugfix release

This release makes Interchange.from_openmm a class method, which it was always intended to be, as a shortcut to the wrapped function.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.8

0.3.8 Bugfix release

This release improves handling of positions in some exporters when virtual sites are present.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.