From f13ac0dd02a50fe06846095e888da0457de9bcaa Mon Sep 17 00:00:00 2001 From: Matt Thompson Date: Thu, 12 Oct 2023 14:24:42 -0500 Subject: [PATCH] Use force units in energy minimization (#532) * Use force units in energy minimization * Fix link * Update action arguments * Do not force impossible environment * Remove temporary code --- .github/workflows/ci.yaml | 1 - docs/releasehistory.rst | 7 ++++++- openff/evaluator/protocols/simulation.py | 4 ++-- 3 files changed, 8 insertions(+), 4 deletions(-) diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 509029f3..7a7b9b95 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -50,7 +50,6 @@ jobs: uses: mamba-org/setup-micromamba@v1 with: environment-file: devtools/conda-envs/test_env.yaml - channel-priority: flexible create-args: >- python=${{ matrix.python-version }} pymbar=${{ matrix.pymbar-version }} diff --git a/docs/releasehistory.rst b/docs/releasehistory.rst index ae19dadd..3f091489 100644 --- a/docs/releasehistory.rst +++ b/docs/releasehistory.rst @@ -8,10 +8,15 @@ Releases follow the ``major.minor.micro`` scheme recommended by * ``minor`` increments add features but do not break API compatibility * ``micro`` increments represent bugfix releases or improvements in documentation +Current development +--------------------- + +* PR `#532 `_: Changes ``BaseEnergyMinimisation.tolerance`` to use units of force. + 0.4.5 - July 24, 2023 --------------------- -* PR `#517 `_: Add support for Foyer forcefields +* PR `#517 `_: Adds support for Foyer forcefields. 0.4.4 - July 24, 2023 --------------------- diff --git a/openff/evaluator/protocols/simulation.py b/openff/evaluator/protocols/simulation.py index cc3b48e6..efb81011 100644 --- a/openff/evaluator/protocols/simulation.py +++ b/openff/evaluator/protocols/simulation.py @@ -35,9 +35,9 @@ class BaseEnergyMinimisation(Protocol, abc.ABC): ) tolerance = InputAttribute( - docstring="The energy tolerance to which the system should be minimized.", + docstring="The force tolerance to which the system should be minimized.", type_hint=unit.Quantity, - default_value=10 * unit.kilojoules / unit.mole, + default_value=10 * unit.kilojoules_per_mole / unit.nanometer, ) max_iterations = InputAttribute( docstring="The maximum number of iterations to perform. If this is 0, "