black the notebook

Author: IAlibay

openmm_septop/septop_analysis.ipynb

@@ -139,7 +139,7 @@
     "    ValueError\n",
     "      If the JSON file contains an ``estimate`` or ``uncertainty`` key with the\n",
     "      value ``None``.\n",
-    "      If \n",
+    "      If\n",
     "    \"\"\"\n",
     "\n",
     "    # TODO: only load this once during collection, then pass namedtuple(fname, dict) into this function\n",
@@ -342,9 +342,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "def generate_ddg(\n",
-    "    results_dict: dict[str, dict[str, list]]\n",
-    ") -> pd.DataFrame:\n",
+    "def generate_ddg(results_dict: dict[str, dict[str, list]]) -> pd.DataFrame:\n",
     "    \"\"\"Compute and write out DDG values for the given results.\n",
     "\n",
     "    Parameters\n",
@@ -386,9 +384,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "def generate_dg_mle(\n",
-    "    results_dict: dict[str, dict[str, list]]\n",
-    ") -> pd.DataFrame:\n",
+    "def generate_dg_mle(results_dict: dict[str, dict[str, list]]) -> pd.DataFrame:\n",
     "    \"\"\"Compute and write out MLE-derived DG values for the given results.\n",
     "\n",
     "    Parameters\n",
@@ -436,9 +432,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "def generate_dg_raw(\n",
-    "    results_dict: dict[str, dict[str, list]]\n",
-    ") -> pd.DataFrame:\n",
+    "def generate_dg_raw(results_dict: dict[str, dict[str, list]]) -> pd.DataFrame:\n",
     "    \"\"\"\n",
     "    Get all the transformation cycle legs found and their DG values.\n",
     "\n",