update test

Author: JaGeo

tests/aims/test_flows/test_eos.py

@@ -13,8 +13,8 @@
 
 # mapping from job name to directory containing test files
 ref_paths = {
-    "Relaxation calculation 1": "double-relax-si/relax-1",
-    "Relaxation calculation 2": "double-relax-si/relax-2",
+    "Relaxation calculation 1 EOS equilibrium relaxation": "double-relax-si/relax-1",
+    "Relaxation calculation 2 EOS equilibrium relaxation": "double-relax-si/relax-2",
     "Relaxation calculation (fixed cell) deformation 0": "eos-si/0",
     "Relaxation calculation (fixed cell) deformation 1": "eos-si/1",
     "Relaxation calculation (fixed cell) deformation 2": "eos-si/2",

tutorials/grueneisen_workflow.ipynb

@@ -43,38 +43,10 @@
     "from atomate2.vasp.sets.core import StaticSetGenerator, TightRelaxSetGenerator"
    ]
   },
-  {
-   "cell_type": "markdown",
-   "id": "3",
-   "metadata": {},
-   "source": [
-    "# Grüneisen Workflow Tutorial with VASP"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "4",
-   "metadata": {},
-   "source": [
-    "## Background\n",
-    "The Grüneisen workflow is based on the implementation in Phonopy.\n",
-    "\n",
-    "If you want to read more about Phonopy, please read Togo’s paper: https://doi.org/10.7566/JPSJ.92.012001"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "id": "5",
-   "metadata": {},
-   "source": [
-    "## Let's run the workflow\n",
-    "Now, we load a structure and other important functions and classes for running the Grüneisen workflow."
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "6",
+   "id": "3",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -91,7 +63,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "7",
+   "id": "4",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -129,7 +101,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "8",
+   "id": "5",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -165,7 +137,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9",
+   "id": "6",
    "metadata": {},
    "source": [
     "Then one can use the `GruneisenMaker` to generate a `Flow`."
@@ -174,15 +146,19 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "10",
+   "id": "7",
    "metadata": {},
    "outputs": [],
    "source": [
     "flow = GruneisenMaker(\n",
     "    symprec=1e-4,\n",
     "    bulk_relax_maker=phonon_bulk_relax_maker_isif3,\n",
     "    phonon_maker=PhononMaker(\n",
-    "        generate_frequencies_eigenvectors_kwargs={\"tmin\": 0, \"tmax\": 1000, \"tstep\": 10},\n",
+    "        generate_frequencies_eigenvectors_kwargs={\n",
+    "            \"tmin\": 0,\n",
+    "            \"tmax\": 1000,\n",
+    "            \"tstep\": 10,\n",
+    "        },\n",
     "        min_length=10,\n",
     "        bulk_relax_maker=None,\n",
     "        born_maker=None,\n",
@@ -194,7 +170,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "11",
+   "id": "8",
    "metadata": {},
    "source": [
     "The Grüneisen parameter workflow will perform 3 different phonon runs at 3 different volumes at and around the equilibrium to compute the mode Grüneisen values."
@@ -203,7 +179,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "12",
+   "id": "9",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -212,7 +188,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "13",
+   "id": "10",
    "metadata": {},
    "source": [
     "We now run the flow with  `run_locally`. We mock the run here. Normally, you would simply use `run_locally` without the `with mock_vasp`"
@@ -221,7 +197,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "14",
+   "id": "11",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -238,7 +214,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "15",
+   "id": "12",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -258,7 +234,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "16",
+   "id": "13",
    "metadata": {},
    "outputs": [],
    "source": [