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hannahbaumann committed Mar 25, 2024
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21 changes: 18 additions & 3 deletions ahfe_tutorial/python_tutorial.ipynb
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"id": "7f1dfcff-bb06-4508-9f16-4e3de18a5f93",
"metadata": {},
"source": [
"## 4. Running the AHFE simulation using the CLI command `openfe quickrun`"
"## 4. Running the AHFE simulation"
]
},
{
"cell_type": "markdown",
"id": "fe618563-c445-4fb3-bc0c-6c08148ddede",
"metadata": {},
"source": [
"### (a) Using the CLI"
]
},
{
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},
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"cell_type": "markdown",
"id": "318ff872",
"id": "bc919dc3-1281-49d2-ad92-4a3355d8bbe5",
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"source": [
"### (b) Using the Python API"
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"id": "21b64394-fdc7-47e9-aadd-488a55c1d0bb",
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"## 5. Running the AHFE simulation using the Python API\n",
"**Creating the `ProtocolDAG`**\n",
"\n",
"Once we have the two `ChemicalSystem`s, and the `Protocol`, we can create the `ProtocolDAG`.\n",
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