test tutorial test

Author: JaGeo

tutorials/force_fields/__init__.py

@@ -0,0 +1,79 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "initial_id",
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "from pathlib import Path\n",
+    "TEST_ROOT = Path(__file__).parent.parent / \"tests\"\n",
+    "TEST_DIR = TEST_ROOT / \"test_data\""
+   ]
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": [
+    "from pymatgen.core.structure import Structure\n",
+    "si_structure = Structure.from_file(TEST_DIR / \"structures\" / \"Si.cif\")"
+   ],
+   "id": "59d1925b6558c9bb"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": [
+    "from atomate2.forcefields.flows.phonons import PhononMaker\n",
+    "from jobflow import run_locally\n",
+    "flow=PhononMaker(\n",
+    "        min_length=3.0,\n",
+    "        born_maker=None,\n",
+    "        use_symmetrized_structure=\"conventional\",\n",
+    "        create_thermal_displacements=False,\n",
+    "        store_force_constants=False,\n",
+    "        prefer_90_degrees=False,\n",
+    "        generate_frequencies_eigenvectors_kwargs={\"tstep\": 100},\n",
+    "    ).make(si_structure)\n",
+    "run_locally(flow, store=job_store,create_folders=True, raise_immediately=True)"
+   ],
+   "id": "83e78705d60d7c9b"
+  },
+  {
+   "metadata": {},
+   "cell_type": "code",
+   "outputs": [],
+   "execution_count": null,
+   "source": "",
+   "id": "bf10b23db3655278"
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.6"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}