fix gruneisen tutorial (#1142)

* fix gruneisen tutorial

* run precommit

Author: JaGeo

tutorials/grueneisen_workflow.ipynb

@@ -159,23 +159,61 @@
    ]
   },
   {
-   "cell_type": "markdown",
+   "cell_type": "code",
+   "execution_count": null,
    "id": "8",
    "metadata": {},
+   "outputs": [],
+   "source": [
+    "phonon_bulk_relax_maker_isif4 = DoubleRelaxMaker.from_relax_maker(\n",
+    "    TightRelaxMaker(\n",
+    "        run_vasp_kwargs={\"handlers\": ()},\n",
+    "        input_set_generator=TightRelaxSetGenerator(\n",
+    "            user_incar_settings={\n",
+    "                \"GGA\": \"PE\",\n",
+    "                \"ISPIN\": 1,\n",
+    "                \"KSPACING\": 0.1,\n",
+    "                # \"EDIFFG\": 1e-5,\n",
+    "                \"ALGO\": \"Normal\",\n",
+    "                \"LAECHG\": False,\n",
+    "                \"ISMEAR\": 0,\n",
+    "                \"ENCUT\": 700,\n",
+    "                \"IBRION\": 1,\n",
+    "                \"ISYM\": 0,\n",
+    "                \"SIGMA\": 0.05,\n",
+    "                \"LCHARG\": False,\n",
+    "                \"LWAVE\": False,\n",
+    "                \"LVTOT\": False,\n",
+    "                \"LORBIT\": None,\n",
+    "                \"LOPTICS\": False,\n",
+    "                \"LREAL\": False,\n",
+    "                \"ISIF\": 4,\n",
+    "                \"NPAR\": 4,\n",
+    "            }\n",
+    "        ),\n",
+    "    )\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "9",
+   "metadata": {},
    "source": [
     "Then one can use the `GruneisenMaker` to generate a `Flow`."
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "9",
+   "id": "10",
    "metadata": {},
    "outputs": [],
    "source": [
     "flow = GruneisenMaker(\n",
     "    symprec=1e-4,\n",
     "    bulk_relax_maker=phonon_bulk_relax_maker_isif3,\n",
+    "    const_vol_relax_maker=phonon_bulk_relax_maker_isif4,\n",
     "    phonon_maker=PhononMaker(\n",
     "        generate_frequencies_eigenvectors_kwargs={\n",
     "            \"tmin\": 0,\n",
@@ -194,7 +232,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "10",
+   "id": "11",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -203,7 +241,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "11",
+   "id": "12",
    "metadata": {},
    "source": [
     "We can then run the code with \"mock_vasp\"."
@@ -212,7 +250,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "12",
+   "id": "13",
    "metadata": {
     "jupyter": {
      "is_executing": true
@@ -232,7 +270,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "13",
+   "id": "14",
    "metadata": {},
    "source": [
     "Let's then analyze outputs from the workflow."
@@ -241,7 +279,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "14",
+   "id": "15",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -261,7 +299,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "15",
+   "id": "16",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -280,14 +318,14 @@
   "language_info": {
    "codemirror_mode": {
     "name": "ipython",
-    "version": 2
+    "version": 3
    },
    "file_extension": ".py",
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.6"
+   "pygments_lexer": "ipython3",
+   "version": "3.10.16"
   }
  },
  "nbformat": 4,

tutorials/phonon_workflow.ipynb

@@ -212,14 +212,14 @@
   "language_info": {
    "codemirror_mode": {
     "name": "ipython",
-    "version": 2
+    "version": 3
    },
    "file_extension": ".py",
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.6"
+   "pygments_lexer": "ipython3",
+   "version": "3.10.16"
   }
  },
  "nbformat": 4,

tutorials/phonon_worflow_aims.ipynb renamed to tutorials/phonon_workflow_aims.ipynb

@@ -344,7 +344,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.9"
+   "version": "3.10.16"
   }
  },
  "nbformat": 4,

tutorials/qha_workflow.ipynb

@@ -367,14 +367,14 @@
   "language_info": {
    "codemirror_mode": {
     "name": "ipython",
-    "version": 2
+    "version": 3
    },
    "file_extension": ".py",
    "mimetype": "text/x-python",
    "name": "python",
    "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.6"
+   "pygments_lexer": "ipython3",
+   "version": "3.10.16"
   }
  },
  "nbformat": 4,