Skip to content

Commit

Permalink
Merge pull request #1148 from openforcefield/0-4-1-release-notes
Browse files Browse the repository at this point in the history
Finalize 0.4.1 release notes
  • Loading branch information
mattwthompson authored Jan 22, 2025
2 parents 94c1ad1 + 759b799 commit acecd06
Showing 1 changed file with 11 additions and 2 deletions.
13 changes: 11 additions & 2 deletions docs/releasehistory.md
Original file line number Diff line number Diff line change
Expand Up @@ -11,29 +11,38 @@ Dates are given in YYYY-MM-DD format.

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.

## Current development
## 0.4.1 - 2025-01-22

### New features

* #1053 Logs, at the level of `logging.INFO`, how charges are assigned by SMIRNOFF force fields to each atom and virtual site.
* #1080 HMR is supported with OpenMM when virtual sites are present.
* #1080 Adds support for HMR in OpenMM when virtual sites are present.
* #1119 Adds support for writing GROMACS `.itp` files.

### Bug fixes

* #1070 The `charge_from_molecules` argument must include only molecules that contain partial charges and are non-isomorphic with each other.
* #1070 The `charge_from_molecules` argument as used by the OpenFF Toolkit is handled internally as `molecules_with_preset_charges`.
* #1134 Fixes a bug in which importing OpenMM systems containing only rigid water would crash.
* #1111 Conformers except the first conformer are discarded in packing methods.

### Performance improvements

* #1097 Migrates version handling to `versioningit`, which should result in shorter import times.
* #1122 Improves performance of Interchange.from_smirnoff on polymers.
* #1115 Improves processing some non-bonded parameters via caching common operations.
* #1085 Defers some third-party imports for faster import times.

### Documentation improvements

* #1070 Documents charge assignment hierarchy in the user guide.
* #1105 Documents new Pydantic-compatible type annotations in the user guide.

### Miscellaneous improvements

* #1104 Consolidates configuration files to `pyproject.toml` where possible.
* #1089 Adds regression test for JSON serialization after `Interchange.from_openmm`.

## 0.4.0 - 2024-11-04

### Breaking changes and behavior changes
Expand Down

0 comments on commit acecd06

Please sign in to comment.