validation_LiAl.ipynb

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   "source": [
    "# **Workshop: From electrons to phase diagrams**\n",
    "\n",
    "# Day 2: Validation of the potentials (draft)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4756d4c9-304a-4ccc-b772-ba67d008c5a4",
   "metadata": {},
   "source": [
    "## Import the fitted potentials for Li-Al ( from prevoius excercise)"
   ]
  },
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   "id": "83f7a2c9-d45a-4987-9e35-59badd754d4f",
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   "source": [
    "import numpy as np\n",
    "import matplotlib.pylab as plt\n",
    "import seaborn as sns\n",
    "import pandas as pd\n",
    "import time\n",
    "from helper import potentials_list, get_clean_project_name"
   ]
  },
  {
   "cell_type": "code",
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   "id": "73bedeef-3e9b-4ca4-99c1-1be729222df8",
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      "text/plain": [
       "3.5625"
      ]
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     "execution_count": 2,
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   ],
   "source": [
    "time_start =  time.process_time()\n",
    "time_start"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "da96c965-24f8-401d-911e-72818c90e731",
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   ],
   "source": [
    "from pyiron_atomistics import Project\n",
    "import pyiron_gpl\n",
    "# from ase.lattice.compounds import B2\n",
    "# from pyiron_atomistics import ase_to_pyiron"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "abf1afd7-a6a1-46b5-99f1-6d74f5986cb1",
   "metadata": {},
   "outputs": [],
   "source": [
    "# from structdbrest import StructDBLightRester\n",
    "# rest = StructDBLightRester(token=\"workshop2021\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "706be2a9-5f94-4eb5-8e4f-6c349fe216b3",
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       "model_id": "0d407e4af1e84824992ef6a32b9779dd",
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       "  0%|          | 0/148 [00:00<?, ?it/s]"
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   ],
   "source": [
    "pr = Project(\"validation_LiAl\")\n",
    "pr.remove_jobs(silently=True, recursive=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "9bd63883-25b3-441f-9b4b-b3c960a179aa",
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       "    }\n",
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>Filename</th>\n",
       "      <th>Model</th>\n",
       "      <th>Species</th>\n",
       "      <th>Config</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>LiAl_eam</td>\n",
       "      <td>[/home/surendralal/notebooks/workshop_preparation/potentials/AlLi.eam.fs]</td>\n",
       "      <td>EAM</td>\n",
       "      <td>[Li, Al]</td>\n",
       "      <td>[pair_style eam/fs\\n, pair_coeff * * AlLi.eam.fs Li Al\\n]</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
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       "       Name  \\\n",
       "0  LiAl_eam   \n",
       "\n",
       "                                                                    Filename  \\\n",
       "0  [/home/surendralal/notebooks/workshop_preparation/potentials/AlLi.eam.fs]   \n",
       "\n",
       "  Model   Species                                                     Config  \n",
       "0   EAM  [Li, Al]  [pair_style eam/fs\\n, pair_coeff * * AlLi.eam.fs Li Al\\n]  "
      ]
     },
     "execution_count": 6,
     "metadata": {},
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   ],
   "source": [
    "potentials_list[0]"
   ]
  },
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