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2 changes: 1 addition & 1 deletion .github/workflows/openfe-doc-build.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@ defaults:
shell: bash -leo pipefail {0}

jobs:
test-conda-build:
test-openfe-docs-build:
runs-on: ubuntu-latest

steps:
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44 changes: 11 additions & 33 deletions abfe_tutorial/abfe_tutorial.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -912,44 +912,22 @@
},
{
"cell_type": "code",
"execution_count": 19,
"execution_count": null,
"id": "f62f69a1-09c0-4a4a-9b37-9663b51a75ac",
"metadata": {},
"outputs": [],
"source": [
"import gzip\n",
"import json\n",
"import gufe\n",
"# import gzip\n",
"# import json\n",
"# import gufe\n",
"\n",
"outfile = \"abfe_results/toluene_results.json\"\n",
"with open(outfile) as stream:\n",
" results = json.load(stream)\n",
" estimate = results['estimate']\n",
" uncertainty = results['uncertainty']"
]
},
{
"cell_type": "code",
"execution_count": 20,
"id": "3b459b28-a4dc-4fa9-a961-b106c45d79ce",
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"{'magnitude': -4.671169105743085,\n",
" 'unit': 'kilocalorie_per_mole',\n",
" ':is_custom:': True,\n",
" 'pint_unit_registry': 'openff_units'}"
]
},
"execution_count": 20,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"estimate"
"# outfile = \"abfe_results/toluene_results.json\"\n",
"# with open(outfile) as stream:\n",
"# results = json.load(stream)\n",
"# estimate = results['estimate']\n",
"# uncertainty = results['uncertainty']\n",
"\n",
"# estimate"
]
}
],
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