Releases follow versioning as described in PEP440, where
majorincrements denote a change that may break API compatibility with previous
minorincrements add features but do not break API compatibility
microincrements represent bugfix releases or improvements in documentation
Please note that all releases prior to a version 1.0.0 are considered pre-releases and many API changes will come before a stable release.
openmm.Platformcan be specified as an argument to the OpenMM driver.
#553 Adds a solvation example.
#545 List the central atom first in CVFF style dihedrals in LAMMPS export
Interchange.boxto define periodicity when exporting to PDB files.
This pre-release of Interchange includes improvements in metadata in the Amber export.
#536 Use atom names provided by the toolkit, or element symbols if not provided, in Amber export
#539 Fix case of single-molecule export to Amber with ambiguous residue information
#533 Add experimental example using
openmmforcefieldsto generate ligand parameters
#524 Add experimental example using
from_openmmto import a system prepared with OpenMM tools
This pre-release of Interchange includes performance improvements in exporters.
#519 Improve runtime of
Interchange.to_topby bypassing JAX broadcasting
#520 Improve runtime of
Interchange.to_topby using a set to track constrained atom pairs
#519 Exports to array representations no longer use
The 0.2.x line of Interchange targets biopolymer support alongside version 0.11.0 of the OpenFF Toolkit. Due to the scope of changes, versions 0.2.0 and newer will not generally be compatible with the 0.1.x line or versions of the OpenFF Toolkit less than 0.11.0. In lieu of a changelog entry for this release, below is a brief summary of the current capabilities of Interchange. Future releases will continue with conventional changelog entries.
Imports from OpenFF Toolkit objects:
Interchange.from_smirnoff, consuming SMIRNOFF force fields and OpenFF
WBO-based bond order interpolation of valence parameters
Imports from MoSDeF objects:
Interchange.from_foyerExports to OpenMM objects:
Exports to GROMACS files:
Exports to AMBER files (EXPERIMENTAL):
Exports to LAMMPS files (EXPERIMENTAL):
Exports to JAX arrays:
PotentialHandlersubclass to get a JAX array of force field or “system” parameters associated with that handler.
Known issues and limitations:
Residue hierarchy information may not be preserved in GROMACS and AMBER exports
Some operations are slow and not yet optimized for performance, including
Interchange.from_smirnoff, particularly for large systems with many valence terms
Interchange.to_top, particularly for systems with polymers, including proteins
During development of this release, the default branch has been renamed from
This pre-release of OpenFF Interchange includes interoperability and documentation improvements.
This release supports Python 3.8 and 3.9; it may be compatible with older and newer versions may but is not guaranteed.
#357 Add more type annotations
#319 Add Foyer showcase (silica nanoparticle solvated in an organic species)
#352 Fix some typos in docstrings
_OFFBioTopconstructor now requires an
mdtraj.Topologypassed through the
#363 This project is no longer tested on Python 3.7
#351 Fix setting byte order while processing bytes to NumPy arrays
#354 Fix positions processing in
e176033Fixes nonbonded energies not being parsed while reporting energies from the OpenMM drver.
This pre-release of OpenFF Interchange includes documentation improvements and some reliability and testing improvements.
#317 Partially avoids parameter clashes in
#234 Switch documentation them theme to
#309 Improves the user guide
#190 Adds parameter splitting example
#332 Fixes export of multi-molecule systems to Amber files
#327 Skips unavailable drivers instead of erroring out
#246 Improves exports of non-bonded settings to Amber files
#333 Makes beta/RC tests run automatically
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.
#310 Adds functions that run all energy drivers at once. See
#312 Adds conversion from InterMol
#316 Adds an experimental GROMACS parser.
#230 Adds experimental exports to some Amber files (
#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.
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.
#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.
#300 Adds a GROMACS
PotentialKeyobjects as keys instead of
#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
#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.
mypyand updates its configuration.
The is an initial pre-release of the OpenFF Interchange.