diff --git a/tutorials/grueneisen_workflow.ipynb b/tutorials/grueneisen_workflow.ipynb index 78cc45d2d2..e5d1932d8b 100644 --- a/tutorials/grueneisen_workflow.ipynb +++ b/tutorials/grueneisen_workflow.ipynb @@ -4,6 +4,14 @@ "cell_type": "markdown", "id": "0", "metadata": {}, + "source": [ + "# Grueneisen Workflow (VASP)" + ] + }, + { + "cell_type": "markdown", + "id": "1", + "metadata": {}, "source": [ "This part is needed for the execution in the notebook.\n" ] @@ -11,7 +19,7 @@ { "cell_type": "code", "execution_count": null, - "id": "1", + "id": "2", "metadata": {}, "outputs": [], "source": [ @@ -32,7 +40,7 @@ }, { "cell_type": "markdown", - "id": "2", + "id": "3", "metadata": {}, "source": [ "Let's load all required Makers." @@ -41,7 +49,7 @@ { "cell_type": "code", "execution_count": null, - "id": "3", + "id": "4", "metadata": {}, "outputs": [], "source": [ @@ -54,7 +62,7 @@ { "cell_type": "code", "execution_count": null, - "id": "4", + "id": "5", "metadata": {}, "outputs": [], "source": [ @@ -74,7 +82,7 @@ { "cell_type": "code", "execution_count": null, - "id": "5", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -112,7 +120,7 @@ { "cell_type": "code", "execution_count": null, - "id": "6", + "id": "7", "metadata": {}, "outputs": [], "source": [ @@ -148,7 +156,7 @@ }, { "cell_type": "markdown", - "id": "7", + "id": "8", "metadata": {}, "source": [ "Then one can use the `GruneisenMaker` to generate a `Flow`." @@ -157,7 +165,7 @@ { "cell_type": "code", "execution_count": null, - "id": "8", + "id": "9", "metadata": {}, "outputs": [], "source": [ @@ -182,7 +190,7 @@ { "cell_type": "code", "execution_count": null, - "id": "9", + "id": "10", "metadata": {}, "outputs": [], "source": [ @@ -191,7 +199,7 @@ }, { "cell_type": "markdown", - "id": "10", + "id": "11", "metadata": {}, "source": [ "We can then run the code with \"mock_vasp\"." @@ -200,7 +208,7 @@ { "cell_type": "code", "execution_count": null, - "id": "11", + "id": "12", "metadata": { "jupyter": { "is_executing": true @@ -220,7 +228,7 @@ }, { "cell_type": "markdown", - "id": "12", + "id": "13", "metadata": {}, "source": [ "Let's then analyze outputs from the workflow." @@ -229,7 +237,7 @@ { "cell_type": "code", "execution_count": null, - "id": "13", + "id": "14", "metadata": {}, "outputs": [], "source": [ @@ -249,7 +257,7 @@ { "cell_type": "code", "execution_count": null, - "id": "14", + "id": "15", "metadata": {}, "outputs": [], "source": [ diff --git a/tutorials/lobster_workflow.ipynb b/tutorials/lobster_workflow.ipynb index ac9ebc1230..f5f5afefda 100644 --- a/tutorials/lobster_workflow.ipynb +++ b/tutorials/lobster_workflow.ipynb @@ -1,9 +1,17 @@ { "cells": [ { - "cell_type": "raw", + "cell_type": "markdown", "id": "0", "metadata": {}, + "source": [ + "# LOBSTER Workflow Tutorial (Using VASP for DFT)" + ] + }, + { + "cell_type": "markdown", + "id": "1", + "metadata": {}, "source": [ "The first lines are needed to ensure that we can mock VASP and LOBSTER runs. The test files here might not belong to the same calculation but are good enough for testing." ] @@ -11,7 +19,7 @@ { "cell_type": "code", "execution_count": null, - "id": "1", + "id": "2", "metadata": {}, "outputs": [], "source": [ @@ -31,7 +39,7 @@ }, { "cell_type": "markdown", - "id": "2", + "id": "3", "metadata": {}, "source": [ "We first load a structure that we want to analyze with bonding analysis." @@ -40,7 +48,7 @@ { "cell_type": "code", "execution_count": null, - "id": "3", + "id": "4", "metadata": {}, "outputs": [], "source": [ @@ -57,7 +65,7 @@ }, { "cell_type": "markdown", - "id": "4", + "id": "5", "metadata": {}, "source": [ "Then, we initialize a workflow:" @@ -66,7 +74,7 @@ { "cell_type": "code", "execution_count": null, - "id": "5", + "id": "6", "metadata": {}, "outputs": [], "source": [ @@ -91,7 +99,7 @@ }, { "cell_type": "markdown", - "id": "6", + "id": "7", "metadata": {}, "source": [ "We then run this workflow locally to show-case the capabilities. In real-life, you would omit the `mock*` parts." @@ -100,7 +108,7 @@ { "cell_type": "code", "execution_count": null, - "id": "7", + "id": "8", "metadata": {}, "outputs": [], "source": [ @@ -116,7 +124,7 @@ }, { "cell_type": "markdown", - "id": "8", + "id": "9", "metadata": {}, "source": [ "We can also analyze the data from the database" @@ -125,7 +133,7 @@ { "cell_type": "code", "execution_count": null, - "id": "9", + "id": "10", "metadata": {}, "outputs": [], "source": [ diff --git a/tutorials/qha_workflow.ipynb b/tutorials/qha_workflow.ipynb index 7cfd64db2b..231437cd5b 100644 --- a/tutorials/qha_workflow.ipynb +++ b/tutorials/qha_workflow.ipynb @@ -74,7 +74,7 @@ ] }, { - "cell_type": "markdown", + "cell_type": "raw", "id": "3", "metadata": {}, "source": [ @@ -166,7 +166,6 @@ " \"GGA\": \"PE\",\n", " \"ISPIN\": 1,\n", " \"KSPACING\": 0.1,\n", - " # \"EDIFFG\": 1e-5,\n", " \"ALGO\": \"Normal\",\n", " \"LAECHG\": False,\n", " \"ISMEAR\": 0,\n", diff --git a/tutorials/tutorials.md b/tutorials/tutorials.md index 6f3b61d53f..d2b33ddb03 100644 --- a/tutorials/tutorials.md +++ b/tutorials/tutorials.md @@ -3,7 +3,7 @@ # Tutorials The section includes tutorials for workflows in atomate2. -They can also be found in the form of jupyternotebooks in: +They can also be found in the form of jupyter notebooks in: [https://github.com/materialsproject/atomate2/tree/main/tutorials](https://github.com/materialsproject/atomate2/tree/main/tutorials) ```{toctree}