From 5a99c22bc7b08ad203c1772e294fa7ce15f21cc4 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 22 Jul 2025 10:04:15 -0500 Subject: [PATCH 1/2] Skip unit conversion when stripping own units --- openff/toolkit/utils/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openff/toolkit/utils/utils.py b/openff/toolkit/utils/utils.py index 9821dfad7..bca63679c 100644 --- a/openff/toolkit/utils/utils.py +++ b/openff/toolkit/utils/utils.py @@ -163,7 +163,7 @@ def quantity_to_string(input_quantity: Quantity) -> str: The serialized quantity """ - unitless_value: float | int | NDArray | list = input_quantity.m_as(input_quantity.units) + unitless_value: float | int | NDArray | list = input_quantity.m # The string representation of a numpy array doesn't have commas and breaks the # parser, thus we convert any arrays to list here if isinstance(unitless_value, np.ndarray): From a3a6010d0f81f64d879958655205072fcde71512 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Wed, 23 Jul 2025 11:14:04 -0500 Subject: [PATCH 2/2] Update release history --- docs/releasehistory.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/docs/releasehistory.md b/docs/releasehistory.md index 99c16fde6..6faaf2b3f 100644 --- a/docs/releasehistory.md +++ b/docs/releasehistory.md @@ -13,6 +13,7 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w ### Behavior changes ### Bugfixes + - [PR #2052](https://github.com/openforcefield/openff-toolkit/pull/2052): Fixes bug where `Topology.from_pdb` couldn't load NH4+ ([Issue #2051](https://github.com/openforcefield/openff-toolkit/issues/2051)) ### Miscellaneous @@ -22,7 +23,9 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w - [PR #2078](https://github.com/openforcefield/openff-toolkit/pull/2078): Updates molecule cookbook molecule.from_qcschema() ### New features + - [PR #2066](https://github.com/openforcefield/openff-toolkit/pull/2066): Improves runtime in some situations by making AmberToolsToolkitWrapper perform lazy evaluation of AmberTools version. (@vamironov) +- [PR #2090](https://github.com/openforcefield/openff-toolkit/pull/2090): Improves runtime of force field serialization via faster `Quantity` stringification. ### Improved documentation and warnings