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update validation

Merged Sarath Radhakrishnan Menon requested to merge update/validation into main
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@@ -5,9 +5,7 @@
@@ -5,9 +5,7 @@
"id": "25d5b0d5-f330-4dcb-9b7c-f57c4bea9596",
"id": "25d5b0d5-f330-4dcb-9b7c-f57c4bea9596",
"metadata": {},
"metadata": {},
"source": [
"source": [
"# **Workshop: From electrons to phase diagrams**\n",
"# Validation of the potentials\n",
"\n",
"# Day 2: Validation of the potentials\n",
"\n",
"\n",
"Once we have the fitted potentials, it is necessary to validate them in order to assess their quality with respect to applications.\n",
"Once we have the fitted potentials, it is necessary to validate them in order to assess their quality with respect to applications.\n",
"\n",
"\n",
@@ -110,7 +108,7 @@
@@ -110,7 +108,7 @@
"id": "4c84560c",
"id": "4c84560c",
"metadata": {},
"metadata": {},
"source": [
"source": [
"### Import other important modules"
"## Import other important modules"
]
]
},
},
{
{
@@ -153,7 +151,7 @@
@@ -153,7 +151,7 @@
"id": "acc0ee8f",
"id": "acc0ee8f",
"metadata": {},
"metadata": {},
"source": [
"source": [
"### Create a new project to perform validation calculations\n",
"## Create a new project to perform validation calculations\n",
"\n",
"\n",
"It is useful to create a new project directory for every kind of calculation. Pyiron will automatically create subdirectories for each potential and property we calculate. "
"It is useful to create a new project directory for every kind of calculation. Pyiron will automatically create subdirectories for each potential and property we calculate. "
]
]
@@ -176,7 +174,7 @@
@@ -176,7 +174,7 @@
"id": "3b84ed62-e841-4526-893e-dc4f61477c88",
"id": "3b84ed62-e841-4526-893e-dc4f61477c88",
"metadata": {},
"metadata": {},
"source": [
"source": [
"### Define the important pases to consider for validation\n",
"## Define the important pases to consider for validation\n",
"\n",
"\n",
"We construct a python dictionary `struct_dict` which contains a description of all the important phases that we want to consider for this exercise. The descriptions given in the dictionary will be later used by Pyiron to generate or read the structural configurations for the respective phases.\n",
"We construct a python dictionary `struct_dict` which contains a description of all the important phases that we want to consider for this exercise. The descriptions given in the dictionary will be later used by Pyiron to generate or read the structural configurations for the respective phases.\n",
"\n",
"\n",
@@ -3672,16 +3670,6 @@
@@ -3672,16 +3670,6 @@
"time_stop = time.time()\n",
"time_stop = time.time()\n",
"print(f\"Total run time for the notebook {time_stop - time_start} seconds\")"
"print(f\"Total run time for the notebook {time_stop - time_start} seconds\")"
]
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "59d98667-c265-4a29-9267-25faeb033471",
"metadata": {},
"outputs": [],
"source": [
"572.1296255588531/60"
]
}
}
],
],
"metadata": {
"metadata": {
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