{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"id": "d657ec18-da48-41d6-9c89-dd12a7d9145f",
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"></pre>\n"
],
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},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/html": [
"<pre style=\"white-space:pre;overflow-x:auto;line-height:normal;font-family:Menlo,'DejaVu Sans Mono',consolas,'Courier New',monospace\"></pre>\n"
],
"text/plain": []
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"from pyiron import Project"
]
},
{
"cell_type": "code",
"execution_count": 2,
"id": "f89c0c27-06c8-423a-beeb-b4e3da12de9d",
"metadata": {},
"outputs": [],
"source": [
"pr = Project('unpack')"
]
},
{
"cell_type": "code",
"execution_count": 3,
"id": "0a5d72b6-1199-4eeb-9d17-30595c89a12c",
"metadata": {},
"outputs": [],
"source": [
"pr.unpack('training')"
]
},
{
"cell_type": "code",
"execution_count": 6,
"id": "1decb8a9-ffa7-4a57-9c30-df6d1a2d53d1",
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"<div>\n",
"<style scoped>\n",
" .dataframe tbody tr th:only-of-type {\n",
" vertical-align: middle;\n",
" }\n",
"\n",
" .dataframe tbody tr th {\n",
" vertical-align: top;\n",
" }\n",
"\n",
" .dataframe thead th {\n",
" text-align: right;\n",
" }\n",
"</style>\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>id</th>\n",
" <th>status</th>\n",
" <th>chemicalformula</th>\n",
" <th>job</th>\n",
" <th>subjob</th>\n",
" <th>projectpath</th>\n",
" <th>project</th>\n",
" <th>timestart</th>\n",
" <th>timestop</th>\n",
" <th>totalcputime</th>\n",
" <th>computer</th>\n",
" <th>hamilton</th>\n",
" <th>hamversion</th>\n",
" <th>parentid</th>\n",
" <th>masterid</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td>17148571</td>\n",
" <td>finished</td>\n",
" <td>None</td>\n",
" <td>initial</td>\n",
" <td>/initial</td>\n",
" <td>/cmmc/u/</td>\n",
" <td>zora/pyiron/projects/2022/POTENTIALS/AlLi_OffStochiometry/unpack/initial/</td>\n",
" <td>2022-05-20 07:33:26.696857</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>zora@cmti001#1</td>\n",
" <td>TrainingContainer</td>\n",
" <td>0.4</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" </tr>\n",
" <tr>\n",
" <th>1</th>\n",
" <td>17148572</td>\n",
" <td>finished</td>\n",
" <td>None</td>\n",
" <td>offstoichiometry</td>\n",
" <td>/offstoichiometry</td>\n",
" <td>/cmmc/u/</td>\n",
" <td>zora/pyiron/projects/2022/POTENTIALS/AlLi_OffStochiometry/unpack/initial/</td>\n",
" <td>2022-05-20 07:40:54.302418</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" <td>zora@cmti001#1</td>\n",
" <td>TrainingContainer</td>\n",
" <td>0.4</td>\n",
" <td>None</td>\n",
" <td>None</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"</div>"
],
"text/plain": [
" id status chemicalformula job subjob \\\n",
"0 17148571 finished None initial /initial \n",
"1 17148572 finished None offstoichiometry /offstoichiometry \n",
"\n",
" projectpath \\\n",
"0 /cmmc/u/ \n",
"1 /cmmc/u/ \n",
"\n",
" project \\\n",
"0 zora/pyiron/projects/2022/POTENTIALS/AlLi_OffStochiometry/unpack/initial/ \n",
"1 zora/pyiron/projects/2022/POTENTIALS/AlLi_OffStochiometry/unpack/initial/ \n",
"\n",
" timestart timestop totalcputime computer \\\n",
"0 2022-05-20 07:33:26.696857 None None zora@cmti001#1 \n",
"1 2022-05-20 07:40:54.302418 None None zora@cmti001#1 \n",
"\n",
" hamilton hamversion parentid masterid \n",
"0 TrainingContainer 0.4 None None \n",
"1 TrainingContainer 0.4 None None "
]
},
"execution_count": 6,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"pr['initial'].job_table()"
]
},
{
"cell_type": "code",
"execution_count": 7,
"id": "d83bc9d0-4522-46c0-bb06-f10e23fbd613",
"metadata": {},
"outputs": [],
"source": [
"pr = pr['initial']"
]
},
{
"cell_type": "code",
"execution_count": 8,
"id": "7a91a7e5-937d-4e35-af53-f4657d91e292",
"metadata": {},
"outputs": [],
"source": [
"tc_initial = pr.load('initial')"
]
},
{
"cell_type": "code",
"execution_count": 10,
"id": "6808f564-3166-4e69-b6ad-b8feef972860",
"metadata": {},
"outputs": [
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "55dbdc9eb7e644ac969f2cf09e47b8d1",
"version_major": 2,
"version_minor": 0
},
"text/plain": []
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "d166cbc0460d4edd836d353095a954b4",
"version_major": 2,
"version_minor": 0
},
"text/plain": [
"NGLWidget()"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"tc_initial.get_structure().plot3d()"
]
},
{
"cell_type": "code",
"execution_count": 12,
"id": "e149222b-02f4-4f55-b6c1-f63ba8c118d1",
"metadata": {},
"outputs": [],
"source": [
"tc_off = pr.load('offstoichiometry')"
]
},
{
"cell_type": "code",
"execution_count": 13,
"id": "1fd94bf7-e93a-4fcb-8b3b-cd4eff0d25ed",
"metadata": {},
"outputs": [
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "695cfb8f04ed4a66a4bf2ed0c530d87d",
"version_major": 2,
"version_minor": 0
},
"text/plain": [
"NGLWidget()"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"tc_off.get_structure().plot3d()"
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "025dda7a-4782-4eaf-ac78-38537e909422",
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
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