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comment out file parsing bit of abfe_tutorial
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abfe_tutorial/abfe_tutorial.ipynb

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

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