0.3.5

0.3.5 Bugfix release

This release fixes bugs in Interchange.to_gromacs and improves JSON serialization/deserialization.

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.

0.3.4

0.3.4 Bugfix release

This release fixes a bug in Interchange.to_gromacs (and Interchange.to_top) in which [ settles ] directives may be written with incorrect unit conversions.

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.

0.3.3

0.3.3 Bugfix release

This release fixes a bug in Interchange.to_openmm with combine_nonbonded_forces=False.

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.

0.3.2

0.3.2 Bugfix release

This release fixes some issues with non-bonded exclusions in Interchange.to_prmtop.

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.

0.3.1

0.3.1 Bugfix release

This release fixes a regression in and improves the performance of Interchange.to_prmtop.

Following NEP 29, this release supports Python 3.9+.

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.

0.3.0

0.3.0 SMIRNOFF Plugins and Internal Refactors

This release adds support for SMIRNOFF plugins and GBSA parameters along with several reliability and usability improvements.

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.

0.2.3 Interoperability Improvements

0.2.3 Interoperability Improvements

This release includes assorted interoperability improvements.

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.

0.2.2 Improved Metadata Handling in Amber Exporter

0.2.2 Improved Metadata Handling in Amber Exporter

This release includes fixes in how metadata is handled in the Amber exporter.

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.

0.2.1 Performance Improvements In Exporters

0.2.1 Performance Improvements In Exporters

This release includes significant performance improvements in GROMACS (Interchange.to_top) and OpenMM (Interchange.to_openmm) exporters.

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.

0.2.0 Biopolymer Support and Toolkit Adoption

0.2.0 Biopolymer Support and Toolkit Adoption

This release targets biopolymer support alongside version of 0.11.0 of the OpenFF Toolkit. Interchange now serves as the backend for OpenMM System creation in ForceField.create_openmm_system as part of the toolkit API, which also added ForceField.create_interchange. For more details on changes to the toolkit, see the OpenFF Toolkit release notes.

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.