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add more headlines to tutorials and fix a typo #1126

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Feb 18, 2025
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add headlines to two tutorials
JaGeo committed Feb 18, 2025

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This commit was signed with the committer’s verified signature.
connor4312 Connor Peet
commit fa3297c8bb41465d823c66b4901e182941bbcd2d
12 changes: 8 additions & 4 deletions tutorials/grueneisen_workflow.ipynb
Original file line number Diff line number Diff line change
@@ -1,12 +1,16 @@
{
"cells": [
{
"metadata": {},
"cell_type": "markdown",
"id": "0",
"source": "# Grueneisen Workflow (VASP)",
"id": "11f88d7c79c6b901"
},
{
"metadata": {},
"source": [
"This part is needed for the execution in the notebook.\n"
]
"cell_type": "markdown",
"source": "This part is needed for the execution in the notebook.\n",
"id": "0"
},
{
"cell_type": "code",
22 changes: 12 additions & 10 deletions tutorials/lobster_workflow.ipynb
Original file line number Diff line number Diff line change
@@ -1,12 +1,16 @@
{
"cells": [
{
"cell_type": "raw",
"id": "0",
"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."
]
"cell_type": "markdown",
"source": "# LOBSTER Workflow Tutorial (Using VASP for DFT)",
"id": "7be337c7e641e197"
},
{
"metadata": {},
"cell_type": "markdown",
"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.",
"id": "79249014870760ef"
},
{
"cell_type": "code",
@@ -30,12 +34,10 @@
]
},
{
"cell_type": "markdown",
"id": "2",
"metadata": {},
"source": [
"We first load a structure that we want to analyze with bonding analysis."
]
"cell_type": "markdown",
"source": "We first load a structure that we want to analyze with bonding analysis.",
"id": "fb06cf07e2f77f48"
},
{
"cell_type": "code",
14 changes: 6 additions & 8 deletions tutorials/qha_workflow.ipynb
Original file line number Diff line number Diff line change
@@ -1,12 +1,10 @@
{
"cells": [
{
"cell_type": "markdown",
"id": "0",
"metadata": {},
"source": [
"# Quasi-harmonic Workflow Tutorial with VASP"
]
"cell_type": "markdown",
"source": "# Quasi-harmonic Workflow Tutorial with VASP",
"id": "84ab7b2bff387f8a"
},
{
"cell_type": "markdown",
@@ -74,9 +72,8 @@
]
},
{
"cell_type": "markdown",
"id": "3",
"metadata": {},
"cell_type": "raw",
"source": [
"This tutorial will make use of a quasi-harmonic workflow\n",
" that allows to include volume-dependent anharmonicity \n",
@@ -89,7 +86,8 @@
" to arrive at free energy-volume curves\n",
" that are the starting point for the q\n",
" uasi-harmonic approximation."
]
],
"id": "5d833f038f4f4a22"
},
{
"cell_type": "markdown",