more_atom_manipulation.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "7b6c6850-09c2-4895-9e09-cd2b87992b9e",
   "metadata": {},
   "outputs": [],
   "source": [
    "from pyscal3 import System"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "af9fb471-46c9-45a1-8f22-1e93203914e9",
   "metadata": {},
   "outputs": [],
   "source": [
    "fcc = System.create.lattice.fcc(primitive=True, repetitions=(4,4,4))\n",
    "fcc.find.neighbors()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "f1ca15d4-4084-4bec-b004-3adacc316cb5",
   "metadata": {},
   "outputs": [
    {
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       "        0.70710678, 0.70710678]])"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "fcc.atoms.neighbors.distance"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "7492a5e0-b155-4f66-b1b0-7ee2fba93cef",
   "metadata": {},
   "outputs": [],
   "source": [
    "atoms, box = pcs.make_crystal(structure=\"fcc\", repetitions=2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "f1e356d9-7770-4b8e-aad6-b0b6d96058dc",
   "metadata": {},
   "outputs": [],
   "source": [
    "at = Atoms()\n",
    "at.from_dict(atoms)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "aaf8b8ba-e899-4c50-a0df-362972828e85",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False,\n",
       " False]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "at.mask.primary"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "51502ab1-49f8-4c75-a9d1-1b9f72c0f309",
   "metadata": {},
   "outputs": [],
   "source": []
  }
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