From 73b06f691cd26971495269446f08f60b222be61d Mon Sep 17 00:00:00 2001
From: JaGeo <janine.george@bam.de>
Date: Wed, 3 Jul 2024 15:17:35 +0200
Subject: [PATCH] reformatting

---
 jobflow.ipynb | 32 +++++++++++++++++++-------------
 1 file changed, 19 insertions(+), 13 deletions(-)

diff --git a/jobflow.ipynb b/jobflow.ipynb
index 3e7f9eb..8a5ce20 100644
--- a/jobflow.ipynb
+++ b/jobflow.ipynb
@@ -64,7 +64,7 @@
     "\n",
     "\n",
     "@job\n",
-    "def my_function(my_parameter: int)->int:\n",
+    "def my_function(my_parameter: int) -> int:\n",
     "    return my_parameter\n",
     "\n",
     "\n",
@@ -91,12 +91,12 @@
     "\n",
     "\n",
     "@job\n",
-    "def my_function(my_parameter: int)->int:\n",
+    "def my_function(my_parameter: int) -> int:\n",
     "    return my_parameter\n",
     "\n",
     "\n",
     "@job\n",
-    "def my_second_function(my_parameter: int)->int:\n",
+    "def my_second_function(my_parameter: int) -> int:\n",
     "    return my_parameter\n",
     "\n",
     "\n",
@@ -182,7 +182,7 @@
     "    scaling: float = 1.1\n",
     "\n",
     "    @job\n",
-    "    def make(self, my_parameter: int)->float:\n",
+    "    def make(self, my_parameter: int) -> float:\n",
     "        return my_parameter * self.scaling\n",
     "\n",
     "\n",
@@ -322,8 +322,12 @@
    "source": [
     "from pymatgen.io.ase import MSONAtoms\n",
     "from ase import Atoms\n",
-    "def generate_structures(structure: Atoms, strain_lst: list(float)):  # structure should be of ase Atoms type\n",
-    "    structure=MSONAtoms(structure)\n",
+    "\n",
+    "\n",
+    "def generate_structures(\n",
+    "    structure: Atoms, strain_lst: list(float)\n",
+    "):  # structure should be of ase Atoms type\n",
+    "    structure = MSONAtoms(structure)\n",
     "    structure_lst = []\n",
     "    for strain in strain_lst:\n",
     "        structure_strain = structure.copy()\n",
@@ -354,7 +358,7 @@
   {
    "cell_type": "code",
    "source": [
-    "def plot_energy_volume_curve(volume_lst: list(float), energy_lst:list(float)):\n",
+    "def plot_energy_volume_curve(volume_lst: list(float), energy_lst: list(float)):\n",
     "    plt.plot(volume_lst, energy_lst)\n",
     "    plt.xlabel(\"Volume\")\n",
     "    plt.ylabel(\"Energy\")\n",
@@ -381,7 +385,7 @@
   {
    "cell_type": "code",
    "source": [
-    "def write_input(input_dict: dict, working_directory: str=\".\"):\n",
+    "def write_input(input_dict: dict, working_directory: str = \".\"):\n",
     "    filename = os.path.join(working_directory, \"input.pwi\")\n",
     "    os.makedirs(working_directory, exist_ok=True)\n",
     "    write(\n",
@@ -500,8 +504,10 @@
     "\n",
     "\n",
     "def write_qe_input_set(\n",
-    "    structure: Atoms, input_set_generator: InputGenerator=QEInputGenerator(), working_directory: str=\".\"\n",
-    ")->None:\n",
+    "    structure: Atoms,\n",
+    "    input_set_generator: InputGenerator = QEInputGenerator(),\n",
+    "    working_directory: str = \".\",\n",
+    ") -> None:\n",
     "    qis = input_set_generator.get_input_set(structure=structure)\n",
     "    qis.write_input(working_directory=working_directory)"
    ],
@@ -535,7 +541,7 @@
     "QE_CMD = \"mpirun -np 1 pw.x -in input.pwi > output.pwo\"\n",
     "\n",
     "\n",
-    "def run_qe(qe_cmd: str=QE_CMD):\n",
+    "def run_qe(qe_cmd: str = QE_CMD):\n",
     "    subprocess.check_output(qe_cmd, shell=True, universal_newlines=True)\n",
     "\n",
     "\n",
@@ -572,7 +578,7 @@
     "    input_set_generator: QEInputGenerator = field(default_factory=QEInputGenerator)\n",
     "\n",
     "    @job(output_schema=QETaskDoc)\n",
-    "    def make(self, structure: Atoms|MSONAtoms) -> QETaskDoc:\n",
+    "    def make(self, structure: Atoms | MSONAtoms) -> QETaskDoc:\n",
     "        \"\"\"\n",
     "        Run a QE calculation.\n",
     "\n",
@@ -645,7 +651,7 @@
     "\n",
     "\n",
     "@job\n",
-    "def get_ev_curve(structure: Atoms|MSONAtoms, strain_lst: list(float)):\n",
+    "def get_ev_curve(structure: Atoms | MSONAtoms, strain_lst: list(float)):\n",
     "    structures = generate_structures(structure, strain_lst=strain_lst)\n",
     "    jobs = []\n",
     "    volumes = []\n",