From f7cd2a6fe1d01f980ab8ffaa4b3782d159644cb6 Mon Sep 17 00:00:00 2001 From: Matt Thompson Date: Tue, 9 Apr 2024 13:56:20 -0500 Subject: [PATCH] Update a test for QCPortal 0.54 (#338) * Don't use a cache that was modified in 0.54 * Update release history --- docs/releasehistory.md | 5 +++++ openff/bespokefit/_tests/schema/test_targets.py | 5 +---- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/docs/releasehistory.md b/docs/releasehistory.md index e0f97b40..93d19700 100644 --- a/docs/releasehistory.md +++ b/docs/releasehistory.md @@ -9,6 +9,10 @@ Releases follow the ``major.minor.micro`` scheme recommended by +## Current development + +* [#338] - Updates a test for QCFractal/QCPortal 0.54. [@mattwthompson] + ## 0.3.0 / 27-03-2024 ### New Features @@ -155,6 +159,7 @@ The first major release of bespokefit intended for public use. [#325]: https://github.com/openforcefield/openff-bespokefit/pull/325 [#330]: https://github.com/openforcefield/openff-bespokefit/pull/330 [#334]: https://github.com/openforcefield/openff-bespokefit/pull/334 +[#338]: https://github.com/openforcefield/openff-bespokefit/pull/338 [@Yoshanuikabundi]: https://github.com/Yoshanuikabundi diff --git a/openff/bespokefit/_tests/schema/test_targets.py b/openff/bespokefit/_tests/schema/test_targets.py index a158d828..5af2e525 100644 --- a/openff/bespokefit/_tests/schema/test_targets.py +++ b/openff/bespokefit/_tests/schema/test_targets.py @@ -145,11 +145,8 @@ def modify_molecule(molecule): pass if isinstance(record, qcportal.torsiondrive.TorsiondriveRecord): - final_records = { - key: val for key, val in record.minimum_optimizations_cache_.items() - } - for _record in final_records.values(): + for _record in record.minimum_optimizations.values(): pos0 = _record.final_molecule.geometry[0] pos1 = _record.final_molecule.geometry[1] _record.final_molecule.geometry[0] = pos1