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rerun choose_protocol
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cookbook/choose_protocol.ipynb

Lines changed: 11 additions & 12 deletions
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@@ -90,16 +90,7 @@
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},
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"tags": []
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},
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"outputs": [
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{
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"name": "stderr",
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"output_type": "stream",
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"text": [
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"/home/ialibay/software/mambaforge/install/envs/openfe/lib/python3.12/site-packages/openmoltools/utils.py:9: UserWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html. The pkg_resources package is slated for removal as early as 2025-11-30. Refrain from using this package or pin to Setuptools<81.\n",
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" from pkg_resources import resource_filename\n"
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]
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}
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],
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"outputs": [],
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"source": [
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"from openfe.protocols.openmm_rfe import (\n",
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" RelativeHybridTopologyProtocol,\n",
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"name": "stderr",
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"output_type": "stream",
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"text": [
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"/home/ialibay/software/mambaforge/install/envs/openfe/lib/python3.12/site-packages/gufe/settings/models.py:30: PydanticDeprecatedSince20: The `dict` method is deprecated; use `model_dump` instead. Deprecated in Pydantic V2.0 to be removed in V3.0. See Pydantic V2 Migration Guide at https://errors.pydantic.dev/2.11/migration/\n",
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"/Users/atravitz/micromamba/envs/openfe-conda/lib/python3.11/site-packages/gufe/settings/models.py:30: PydanticDeprecatedSince20: The `dict` method is deprecated; use `model_dump` instead. Deprecated in Pydantic V2.0 to be removed in V3.0. See Pydantic V2 Migration Guide at https://errors.pydantic.dev/2.11/migration/\n",
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" pprint.pprint(self.dict())\n"
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]
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}
@@ -493,6 +484,14 @@
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"source": [
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"Unlike `ProtocolSettings`, a `Protocol` instance is immutable. The only way to safely change the settings of a `Protocol` is to recreate it from the modified `ProtocolSettings` object."
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"id": "91e223bc-5dc7-4533-ba5d-da112809be9a",
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"metadata": {},
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"outputs": [],
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"source": []
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}
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],
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"metadata": {
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"name": "python",
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"nbconvert_exporter": "python",
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"pygments_lexer": "ipython3",
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"version": "3.12.11"
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"version": "3.11.14"
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},
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"widgets": {
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"application/vnd.jupyter.widget-state+json": {

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