diff --git a/docs/source/user_guide/structuredata/API_start.ipynb b/docs/source/user_guide/structuredata/API_start.ipynb
index 6010fd8..6b29fa4 100644
--- a/docs/source/user_guide/structuredata/API_start.ipynb
+++ b/docs/source/user_guide/structuredata/API_start.ipynb
@@ -4,7 +4,30 @@
"cell_type": "markdown",
"metadata": {},
"source": [
- "# The StructureData object"
+ "# [The StructureData object](#toc0_)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "**Table of contents** \n",
+ "- [The StructureData object](#toc1_) \n",
+ " - [Initialization of a StructureData instance](#toc1_1_) \n",
+ " - [How to define the properties](#toc1_1_1_) \n",
+ " - [Inspect the supported and stored properties from the StructureData instance:](#toc1_1_2_) \n",
+ " - [Missing: access the supported property from the class object](#toc1_1_2_1_) \n",
+ " - [The immutability of the StructureData instance](#toc1_1_3_) \n",
+ " - [How to get kinds](#toc1_1_4_) \n",
+ "\n",
+ "\n",
+ ""
]
},
{
@@ -38,27 +61,16 @@
},
{
"cell_type": "code",
- "execution_count": 1,
+ "execution_count": 16,
"metadata": {},
"outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[93m\u001b[1mWarning\u001b[0m: \u001b[22mYou are currently using a post release development version of AiiDA: 2.4.0.post0\u001b[0m\n",
- "\u001b[93m\u001b[1mWarning\u001b[0m: \u001b[22mBe aware that this is not recommended for production and is not officially supported.\u001b[0m\n",
- "\u001b[93m\u001b[1mWarning\u001b[0m: \u001b[22mDatabases used with this version may not be compatible with future releases of AiiDA\u001b[0m\n",
- "\u001b[93m\u001b[1mWarning\u001b[0m: \u001b[22mas you might not be able to automatically migrate your data.\n",
- "\u001b[0m\n"
- ]
- },
{
"data": {
"text/plain": [
"Profile"
]
},
- "execution_count": 1,
+ "execution_count": 16,
"metadata": {},
"output_type": "execute_result"
}
@@ -100,7 +112,7 @@
},
{
"cell_type": "code",
- "execution_count": 2,
+ "execution_count": 17,
"metadata": {},
"outputs": [],
"source": [
@@ -121,7 +133,7 @@
},
{
"cell_type": "code",
- "execution_count": 3,
+ "execution_count": 18,
"metadata": {},
"outputs": [],
"source": [
@@ -139,16 +151,16 @@
},
{
"cell_type": "code",
- "execution_count": 4,
+ "execution_count": 19,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
- "Mass(parent=, value=[6.941, 6.945], domain='intra-site', default_kind_threshold=0.001)"
+ "Mass(parent=, value=[6.941, 6.945], domain='intra-site', default_kind_threshold=0.001)"
]
},
- "execution_count": 4,
+ "execution_count": 19,
"metadata": {},
"output_type": "execute_result"
}
@@ -159,7 +171,7 @@
},
{
"cell_type": "code",
- "execution_count": 5,
+ "execution_count": 20,
"metadata": {},
"outputs": [
{
@@ -168,7 +180,7 @@
"[6.941, 6.945]"
]
},
- "execution_count": 5,
+ "execution_count": 20,
"metadata": {},
"output_type": "execute_result"
}
@@ -179,7 +191,7 @@
},
{
"cell_type": "code",
- "execution_count": 6,
+ "execution_count": 21,
"metadata": {},
"outputs": [
{
@@ -188,7 +200,7 @@
"'intra-site'"
]
},
- "execution_count": 6,
+ "execution_count": 21,
"metadata": {},
"output_type": "execute_result"
}
@@ -206,7 +218,7 @@
},
{
"cell_type": "code",
- "execution_count": 7,
+ "execution_count": 22,
"metadata": {},
"outputs": [
{
@@ -215,7 +227,7 @@
"{'value': [6.941, 6.945]}"
]
},
- "execution_count": 7,
+ "execution_count": 22,
"metadata": {},
"output_type": "execute_result"
}
@@ -228,21 +240,21 @@
"cell_type": "markdown",
"metadata": {},
"source": [
- "### Inspect the supported and stored properties from the StructureData instance:"
+ "### [Inspect the supported and stored properties from the StructureData instance:](#toc0_)"
]
},
{
"cell_type": "code",
- "execution_count": 8,
+ "execution_count": 23,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
- "['positions', 'cell', 'pbc', 'mass', 'symbols', 'custom', 'charge']"
+ "['pbc', 'mass', 'custom', 'cell', 'symbols', 'charge', 'positions']"
]
},
- "execution_count": 8,
+ "execution_count": 23,
"metadata": {},
"output_type": "execute_result"
}
@@ -253,16 +265,16 @@
},
{
"cell_type": "code",
- "execution_count": 9,
+ "execution_count": 24,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
- "['positions', 'cell', 'pbc', 'mass', 'symbols', 'charge']"
+ "['mass', 'cell', 'pbc', 'symbols', 'charge', 'positions']"
]
},
- "execution_count": 9,
+ "execution_count": 24,
"metadata": {},
"output_type": "execute_result"
}
@@ -275,7 +287,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
- "#### Missing: access the supported property from the class object\n",
+ "#### [Missing: access the supported property from the class object](#toc0_)\n",
"\n",
"```python\n",
"In [1]: StructureData.get_supported_properties()\n",
@@ -287,7 +299,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
- "### The immutability of the StructureData instance"
+ "### [The immutability of the StructureData instance](#toc0_)"
]
},
{
@@ -303,7 +315,7 @@
},
{
"cell_type": "code",
- "execution_count": 10,
+ "execution_count": 25,
"metadata": {},
"outputs": [
{
@@ -317,7 +329,7 @@
" 'charge': {'value': [1, 0]}}"
]
},
- "execution_count": 10,
+ "execution_count": 25,
"metadata": {},
"output_type": "execute_result"
}
@@ -329,7 +341,7 @@
},
{
"cell_type": "code",
- "execution_count": 11,
+ "execution_count": 26,
"metadata": {},
"outputs": [],
"source": [
@@ -338,7 +350,7 @@
},
{
"cell_type": "code",
- "execution_count": 12,
+ "execution_count": 27,
"metadata": {},
"outputs": [],
"source": [
@@ -347,7 +359,7 @@
},
{
"cell_type": "code",
- "execution_count": 13,
+ "execution_count": 28,
"metadata": {},
"outputs": [
{
@@ -356,7 +368,7 @@
"[6.941, 6.941]"
]
},
- "execution_count": 13,
+ "execution_count": 28,
"metadata": {},
"output_type": "execute_result"
}
@@ -369,14 +381,14 @@
"cell_type": "markdown",
"metadata": {},
"source": [
- "### How to get kinds\n",
+ "### [How to get kinds](#toc0_)\n",
"\n",
"It is possible to get a list of kinds using the `get_kinds` method. This will generate the corresponding predicted kinds for all the properties (the \"intra-site\" ones) and then generate the list of global different kinds. \n"
]
},
{
"cell_type": "code",
- "execution_count": 16,
+ "execution_count": 29,
"metadata": {},
"outputs": [
{
@@ -395,7 +407,7 @@
" {'mass': [6.9415, 6.945500000000001], 'charge': [1.1250000000000002, 0.225]})"
]
},
- "execution_count": 16,
+ "execution_count": 29,
"metadata": {},
"output_type": "execute_result"
}
@@ -408,12 +420,15 @@
"cell_type": "markdown",
"metadata": {},
"source": [
+ "As you can see, basically the value of a property is not the starting value choosen, and this is a PROBLEM: we have TOFIX this, especially in case in which the value is zero. \n",
+ "The issue is that we are using a middle-point representative value.\n",
+ "\n",
"Kinds are determined using, for each property, a given threshold. There is a default threshold:"
]
},
{
"cell_type": "code",
- "execution_count": 17,
+ "execution_count": 30,
"metadata": {},
"outputs": [
{
@@ -422,7 +437,7 @@
"0.001"
]
},
- "execution_count": 17,
+ "execution_count": 30,
"metadata": {},
"output_type": "execute_result"
}
@@ -441,6 +456,11 @@
"structure.get_kinds(thr={\"mass\":0.1})\n",
"```"
]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": []
}
],
"metadata": {