diff --git a/introduction/UnpackProject.ipynb b/introduction/UnpackProject.ipynb new file mode 100644 index 0000000000000000000000000000000000000000..0e798fd87a3c6e5a708112a224ae972f10507046 --- /dev/null +++ b/introduction/UnpackProject.ipynb @@ -0,0 +1,292 @@ +{ + "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" + ], + "text/plain": [] + }, + "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", + "pygments_lexer": "ipython3", + "version": "3.8.13" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/introduction/export.csv b/introduction/export.csv new file mode 100644 index 0000000000000000000000000000000000000000..7e7f8819c96bac10311b0511eb875d90bd772d3a --- /dev/null +++ b/introduction/export.csv @@ -0,0 +1,5 @@ +,id,status,chemicalformula,job,subjob,project,timestart,timestop,totalcputime,computer,hamilton,hamversion,parentid,masterid +0,0,finished,,offstoichiometry,/offstoichiometry,training/initial,2022-05-20 07:40:54.302418,,,zora@cmti001#1,TrainingContainer,0.4,, +1,1,finished,,activelearning,/activelearning,training/initial,2022-05-28 16:15:40.324613,,,zora@cmti001#1,TrainingContainer,0.4,, +2,2,finished,,initial,/initial,training/initial,2022-05-31 17:51:21.146898,,,zora@cmti001#1,TrainingContainer,0.4,, +3,3,finished,,full,/full,training/initial,2022-05-31 18:00:11.223627,,,zora@cmti001#1,TrainingContainer,0.4,, diff --git a/introduction/training.tar.gz b/introduction/training.tar.gz new file mode 100644 index 0000000000000000000000000000000000000000..012d9d545e11d87793141a81849d2087b0ce65b6 Binary files /dev/null and b/introduction/training.tar.gz differ