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Use force units in energy minimization (#532)
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* Use force units in energy minimization

* Fix link

* Update action arguments

* Do not force impossible environment

* Remove temporary code
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mattwthompson committed Oct 12, 2023
1 parent 58615f5 commit f13ac0d
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Showing 3 changed files with 8 additions and 4 deletions.
1 change: 0 additions & 1 deletion .github/workflows/ci.yaml
Expand Up @@ -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 }}
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7 changes: 6 additions & 1 deletion docs/releasehistory.rst
Expand Up @@ -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 <https://github.com/openforcefield/openff-evaluator/pull/532>`_: Changes ``BaseEnergyMinimisation.tolerance`` to use units of force.

0.4.5 - July 24, 2023
---------------------

* PR `#517 <https://github.com/openforcefield/openff-evaluator/pull/517>`_: Add support for Foyer forcefields
* PR `#517 <https://github.com/openforcefield/openff-evaluator/pull/517>`_: Adds support for Foyer forcefields.

0.4.4 - July 24, 2023
---------------------
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4 changes: 2 additions & 2 deletions openff/evaluator/protocols/simulation.py
Expand Up @@ -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, "
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