build_graphs/Construct graphs representing the MOF.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Converting each MOF to a graph\n",
    "* reads in each MOF from DDEC charge-assigned dataset\n",
    "* infers bonds using distance-based criterion\n",
    "* writes to file: \n",
    "    * list of crystal names: `list_of_crystals.txt`\n",
    "    * node features: `graphs/xtalname_node_features.npy`\n",
    "    * edge list and features: `graphs/xtalname.edge_info`. the edges are 0-based indexed.\n",
    "    * node labels (charges): `graphs/xtalname_node_labels.npy`\n",
    "    * location of atom types in one-hot-encoding: `atom_to_int.csv`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Base.CoreLogging.SimpleLogger(IJulia.IJuliaStdio{Base.PipeEndpoint}(IOContext(Base.PipeEndpoint(RawFD(0x0000002e) open, 0 bytes waiting))), Info, Dict{Any,Int64}())"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "using PorousMaterials # use major_refactor branch.\n",
    "using Base\n",
    "using DataFrames\n",
    "using PyPlot\n",
    "using NPZ\n",
    "using CSV\n",
    "using LightGraphs\n",
    "using LinearAlgebra\n",
    "using Logging\n",
    "using Printf\n",
    "using DelimitedFiles\n",
    "using ProgressMeter\n",
    "using PyCall\n",
    "push!(LOAD_PATH, pwd()) # to see Bonds.jl\n",
    "using Bonds\n",
    "using Statistics\n",
    "\n",
    "# global_logger(Logging.SimpleLogger(stdout, Logging.Info)) # to print @debug put Logging.Debug\n",
    "global_logger(Logging.SimpleLogger(stdout, Logging.Debug)) # to print @debug put Logging.Debug"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### get list of MOFs\n",
    "MOF `.cif` files with DDEC-assigned charges are found in `xtals/`. These were downloaded from [here](https://github.com/gregchung/gregchung.github.io/blob/master/CoRE-MOFs/core-mof-1.0-ddec.tar). The paper corresponding to these structures is [here](https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.5b03836)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\"/home/sturlusa/my_projects/scratch/mpn_charges/build_graphs/ddec_xtals\""
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "@eval PorousMaterials PATH_TO_CRYSTALS = joinpath(pwd(), \"ddec_xtals\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "2932-element Array{String,1}:\n",
       " \"ABAVIJ_clean\"\n",
       " \"ABAVOP_clean\"\n",
       " \"ABEXIQ_clean\"\n",
       " \"ABEXOW_clean\"\n",
       " \"ABEXUC_clean\"\n",
       " \"ABEYAJ_clean\"\n",
       " \"ABEYIR\"\n",
       " \"ABIYIV\"\n",
       " \"ABUWOJ_clean\"\n",
       " \"ACAKUM\"\n",
       " \"ACALIB_clean\"\n",
       " \"ACODED\"\n",
       " \"ACOLIP_clean\"\n",
       " ⋮\n",
       " \"ZILBAZ_clean\"\n",
       " \"ZILBED_clean\"\n",
       " \"ZIMJOW_clean\"\n",
       " \"ZISYAD_clean\"\n",
       " \"ZNGLUD01_clean\"\n",
       " \"ZNGLUD_clean\"\n",
       " \"ZURQOS_clean\"\n",
       " \"Zn-DOBDC\"\n",
       " \"ZnBDC\"\n",
       " \"ZnBDCdabco\"\n",
       " \"ZnHBDC\"\n",
       " \"ZnMOF-74\""
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "xtalnames = map(x -> replace(x, \".cif\" => \"\"), readdir(\"ddec_xtals\"))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Lets remove duplicate structures from the data set."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "`duplicates.csv` is a table from Nazarian et al. (DOI: 10.1021/acs.chemmater.5b03836) </br>\n",
    "Each row contains the names of different `.cif` files of the same structure in the CoRE dataset. </br>\n",
    "We'll start by cross-referencing the structures in the DDEC dataset with the first column in `duplicates.csv`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "4297-element WeakRefStrings.StringArray{String,1}:\n",
       " \"Cu-BTC\"\n",
       " \"EDUSIF_clean\"\n",
       " \"CIWRAC_clean\"\n",
       " \"GIKMOD01_clean\"\n",
       " \"FIQYOU_clean\"\n",
       " \"ITIWIS_charged\"\n",
       " \"ATIBAG_clean\"\n",
       " \"OKITIM01_charged\"\n",
       " \"FARFIO_clean\"\n",
       " \"IDIWOH\"\n",
       " \"FIJDIM01_clean\"\n",
       " \"MECWEX_manual\"\n",
       " \"BAHGUN01_clean\"\n",
       " ⋮\n",
       " \"FALQIU_clean\"\n",
       " \"WAMRIN02_clean\"\n",
       " \"OVEJIJ_clean\"\n",
       " \"UNABIV_charged\"\n",
       " \"ZIF-97\"\n",
       " \"WAWGOQ_clean\"\n",
       " \"IZEPAF_clean\"\n",
       " \"ZIF-93\"\n",
       " \"SAPJEA_charged\"\n",
       " \"DEYNIG_clean\"\n",
       " \"GAHWIX_clean\"\n",
       " \"WENSIS_clean\""
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "all_structures = CSV.read(\"duplicates.csv\")\n",
    "unique_structures = all_structures[:,1]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "2285"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "set_of_unique_xtals = Set(unique_structures)\n",
    "set_of_ddec_xtals = Set(xtalnames)\n",
    "set_of_unique_ddec_xtals = intersect(set_of_unique_xtals, set_of_ddec_xtals)\n",
    "length(set_of_unique_ddec_xtals)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "In some cases, rather than the structure in the first column of `duplicates.csv`, other structures are included in the DDEC dataset. </br>\n",
    "The following code is used to see if there are other unique structures in the DDEC dataset that were not in the first column of `duplicates.csv`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: Cu-BTC is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tDOTSOV02_clean is in the set\n",
      "\tDOTSOV03_clean is in the set\n",
      "\tDOTSOV04_clean is in the set\n",
      "\tDOTSOV05_clean is in the set\n",
      "\tDOTSOV06_clean is in the set\n",
      "\tDOTSOV07_clean is in the set\n",
      "\tDOTSOV08_clean is in the set\n",
      "\tDOTSOV09_clean is in the set\n",
      "\tDOTSOV10_clean is in the set\n",
      "\tDOTSOV11_clean is in the set\n",
      "\tDOTSOV12_clean is in the set\n",
      "\tDOTSOV13_clean is in the set\n",
      "\tDOTSOV14_clean is in the set\n",
      "\tDOTSOV15_clean is in the set\n",
      "\tDOTSOV16_clean is in the set\n",
      "\tDOTSOV18_clean is in the set\n",
      "\tDOTSOV19_clean is in the set\n",
      "\tDOTSOV20_clean is in the set\n",
      "\tDOTSOV21_clean is in the set\n",
      "\tDOTSOV22_clean is in the set\n",
      "\tDOTSOV23_clean is in the set\n",
      "\tDOTSOV24_clean is in the set\n",
      "\tDOTSOV25_clean is in the set\n",
      "\tDOTSOV26_clean is in the set\n",
      "\tDOTSOV27_clean is in the set\n",
      "\tDOTSOV28_clean is in the set\n",
      "\tDOTSOV29_clean is in the set\n",
      "\tDOTSOV30_clean is in the set\n",
      "\tDOTSOV31_clean is in the set\n",
      "\tDOTSOV32_clean is in the set\n",
      "\tDOTSOV33_clean is in the set\n",
      "\tDOTSOV34_clean is in the set\n",
      "\tDOTSOV35_clean is in the set\n",
      "\tDOTSOV37_clean is in the set\n",
      "\tDOTSOV38_clean is in the set\n",
      "\tDOTSOV40_clean is in the set\n",
      "\tDOTSOV41_clean is in the set\n",
      "\tDOTSOV42_clean is in the set\n",
      "\tFIQCEN_clean is in the set\n",
      "\tXAMDUM01_clean is in the set\n",
      "\tXAMDUM03_clean is in the set\n",
      "\tXAMDUM04_clean is in the set\n",
      "\tXAMDUM05_clean is in the set\n",
      "\tXAMDUM06_clean is in the set\n",
      "\tXAMDUM07_clean is in the set\n",
      "\tXAMDUM_clean is in the set\n",
      "┌ Warning: IDIWOH is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tIDIWOH01_clean is in the set\n",
      "\tIDIWOH_clean is in the set\n",
      "\tIXODUV_clean is in the set\n",
      "\tIXOFAD_clean is in the set\n",
      "\tIXOFEH_clean is in the set\n",
      "\tIXOFIL_clean is in the set\n",
      "\tIXOFOR_clean is in the set\n",
      "\tIXOFUX01_clean is in the set\n",
      "\tIXOFUX_clean is in the set\n",
      "\tMIL-47 is in the set\n",
      "\tPEPLEC_clean is in the set\n",
      "\tPEPLIG_clean is in the set\n",
      "\tPEPLOM_clean is in the set\n",
      "┌ Warning: FIJDIM01_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tFIJDIM02_clean is in the set\n",
      "\tFIJDIM03_clean is in the set\n",
      "\tFIJDIM04_clean is in the set\n",
      "\tFIJDIM06_clean is in the set\n",
      "\tFIJDIM07_clean is in the set\n",
      "\tFIJDIM09_clean is in the set\n",
      "\tFIJDIM11_clean is in the set\n",
      "\tFIJDIM12_clean is in the set\n",
      "\tFIJDIM_clean is in the set\n",
      "\tMAHTAR01_clean is in the set\n",
      "\tMAHTAR_clean is in the set\n",
      "┌ Warning: MECWEX_manual is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tOFERUN04 is in the set\n",
      "┌ Warning: GATHAL_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tHAZGOF01_clean is in the set\n",
      "┌ Warning: FIJDOS_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tZn-DOBDC is in the set\n",
      "\tZnMOF-74 is in the set\n",
      "┌ Warning: WAJHUM is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tWAJJAU is in the set\n",
      "┌ Warning: DIDBAV_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tDIDBEZ_clean is in the set\n",
      "┌ Warning: LECQEQ_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tNi-DOBDC is in the set\n",
      "┌ Warning: IBASOV_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tWUTBIW_clean is in the set\n",
      "┌ Warning: IBASUB_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tJEBCOJ_clean is in the set\n",
      "\tOFESIC_clean is in the set\n",
      "┌ Warning: OTARUX is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tOTARUX01 is in the set\n",
      "┌ Warning: BERGAI01 is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tBERGAI_clean is in the set\n",
      "\tPEQHUQ_clean is in the set\n",
      "┌ Warning: NANZOS_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tWEMCOI_clean is in the set\n",
      "┌ Warning: JOHFIW_manual is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tLAVSUY_clean is in the set\n",
      "┌ Warning: PEFSEA_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tPEFTAX_clean is in the set\n",
      "┌ Warning: CETHEQ_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tPEWGEF_clean is in the set\n",
      "┌ Warning: MASZOX_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tMASZUD_clean is in the set\n",
      "┌ Warning: NHBZZN10_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tRUPZIM_clean is in the set\n",
      "┌ Warning: ILUFOL_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tTAKYOV_clean is in the set\n",
      "┌ Warning: FALVUL01_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tFALVUL_clean is in the set\n",
      "┌ Warning: EYOPOY is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tOHAKEO_clean is in the set\n",
      "┌ Warning: MUDLIH_manual is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tWIFGOJ_clean is in the set\n",
      "┌ Warning: BUVWOF02 is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tBUVXOG_clean is in the set\n",
      "┌ Warning: XAFNOH01_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tXAFNOH_clean is in the set\n",
      "┌ Warning: BUVYIB01 is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tBUVYIB_clean is in the set\n",
      "┌ Warning: INIRAY01_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tINIRAY_clean is in the set\n",
      "┌ Warning: IPICUG_charged is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tIPIDAN is in the set\n",
      "┌ Warning: MIFGEP01_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tMIFGEP_clean is in the set\n",
      "┌ Warning: XEDLUN01_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tXEDLUN_clean is in the set\n",
      "┌ Warning: AVELUJ_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tAVEMAQ_clean is in the set\n",
      "┌ Warning: TIQGEG01_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tTIQGEG_clean is in the set\n",
      "┌ Warning: FANWIC is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tFANWOI is in the set\n",
      "┌ Warning: SUGVUM_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tSUGWEX03 is in the set\n",
      "┌ Warning: CENJIQ_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tCENKAJ_clean is in the set\n",
      "┌ Warning: EMITUQ01_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tEMITUQ_clean is in the set\n",
      "┌ Warning: ICIZAV_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tKILJEV_clean is in the set\n",
      "┌ Warning: BEDHOJ is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tPARMIG_clean is in the set\n",
      "┌ Warning: ESIPUR02_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tESIPUR_clean is in the set\n",
      "┌ Warning: IBATEM_clean is not in the DDEC set but...\n",
      "└ @ Main In[6]:6\n",
      "\tOFESAU_clean is in the set\n"
     ]
    }
   ],
   "source": [
    "for (i, unique_xtal) in enumerate(unique_structures)\n",
    "    if ! in(unique_xtal, set_of_ddec_xtals)\n",
    "        other_xtals = all_structures[i, 2:end]\n",
    "        if length(intersect(set_of_ddec_xtals, Set(other_xtals))) > 0\n",
    "            have_i_added_another_crystal = false\n",
    "            @warn @sprintf(\"%s is not in the DDEC set but...\\n\", unique_xtal)\n",
    "            for (j, duplicate_xtal) in enumerate(other_xtals)\n",
    "                if ismissing(duplicate_xtal)\n",
    "                    break\n",
    "                end\n",
    "                if duplicate_xtal in xtalnames\n",
    "                    if ! have_i_added_another_crystal\n",
    "                        push!(set_of_unique_ddec_xtals, duplicate_xtal)\n",
    "                        have_i_added_another_crystal = true\n",
    "                    end\n",
    "                    @printf(\"\\t%s is in the set\\n\", duplicate_xtal)\n",
    "                end\n",
    "            end\n",
    "        end\n",
    "    end\n",
    "end"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "length(xtalnames) = 2325\n"
     ]
    }
   ],
   "source": [
    "xtalnames = collect(set_of_unique_ddec_xtals)\n",
    "@show length(xtalnames);"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### find unique atomic species"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "# unique atomic species: 74\n"
     ]
    }
   ],
   "source": [
    "unique_atomic_species = Set{Symbol}()\n",
    "\n",
    "for xtalname in xtalnames\n",
    "    crystal = Crystal(xtalname * \".cif\")\n",
    "    for a in unique(crystal.atoms.species)\n",
    "        push!(unique_atomic_species, a)\n",
    "    end\n",
    "end\n",
    "unique_atomic_species\n",
    "\n",
    "println(\"# unique atomic species: \", length(unique_atomic_species))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### analyze occurance of atomic species in MOFs\n",
    "i.e., how many MOFs contain atom $i$? this is important to ensure we can adequately learn charges on rare MOF atoms."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Dict{Symbol,Int64} with 74 entries:\n",
       "  :Cl => 70\n",
       "  :Al => 19\n",
       "  :Be => 2\n",
       "  :Re => 5\n",
       "  :Cr => 16\n",
       "  :Na => 36\n",
       "  :Sb => 2\n",
       "  :Ni => 111\n",
       "  :S  => 179\n",
       "  :Ru => 10\n",
       "  :Tm => 17\n",
       "  :W  => 14\n",
       "  :Nd => 78\n",
       "  :O  => 2050\n",
       "  :Th => 4\n",
       "  :F  => 69\n",
       "  :Co => 237\n",
       "  :Gd => 64\n",
       "  :Rh => 2\n",
       "  :Pu => 1\n",
       "  :Ca => 39\n",
       "  :N  => 1472\n",
       "  :Yb => 25\n",
       "  :As => 2\n",
       "  :Se => 1\n",
       "  ⋮   => ⋮"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "species_occurance = Dict{Symbol, Int}(a => 0 for a in unique_atomic_species)\n",
    "for xtalname in xtalnames\n",
    "    crystal = Crystal(xtalname * \".cif\")\n",
    "    for a in unique(crystal.atoms.species)\n",
    "        species_occurance[a] += 1\n",
    "    end\n",
    "end\n",
    "species_occurance"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "put in a `DataFrame` for sorting and plotting"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table class=\"data-frame\"><thead><tr><th></th><th>atom</th><th>nb_mofs</th></tr><tr><th></th><th>Symbol</th><th>Int64</th></tr></thead><tbody><p>6 rows × 2 columns</p><tr><th>1</th><td>Pu</td><td>1</td></tr><tr><th>2</th><td>Se</td><td>1</td></tr><tr><th>3</th><td>Hf</td><td>1</td></tr><tr><th>4</th><td>Ir</td><td>1</td></tr><tr><th>5</th><td>Be</td><td>2</td></tr><tr><th>6</th><td>Sb</td><td>2</td></tr></tbody></table>"
      ],
      "text/latex": [
       "\\begin{tabular}{r|cc}\n",
       "\t& atom & nb\\_mofs\\\\\n",
       "\t\\hline\n",
       "\t& Symbol & Int64\\\\\n",
       "\t\\hline\n",
       "\t1 & Pu & 1 \\\\\n",
       "\t2 & Se & 1 \\\\\n",
       "\t3 & Hf & 1 \\\\\n",
       "\t4 & Ir & 1 \\\\\n",
       "\t5 & Be & 2 \\\\\n",
       "\t6 & Sb & 2 \\\\\n",
       "\\end{tabular}\n"
      ],
      "text/plain": [
       "6×2 DataFrame\n",
       "│ Row │ atom   │ nb_mofs │\n",
       "│     │ \u001b[90mSymbol\u001b[39m │ \u001b[90mInt64\u001b[39m   │\n",
       "├─────┼────────┼─────────┤\n",
       "│ 1   │ Pu     │ 1       │\n",
       "│ 2   │ Se     │ 1       │\n",
       "│ 3   │ Hf     │ 1       │\n",
       "│ 4   │ Ir     │ 1       │\n",
       "│ 5   │ Be     │ 2       │\n",
       "│ 6   │ Sb     │ 2       │"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_species_occurance = DataFrame(atom=collect(keys(species_occurance)), \n",
    "                                 nb_mofs=collect(values(species_occurance))\n",
    "                                 )\n",
    "sort!(df_species_occurance, :nb_mofs)\n",
    "first(df_species_occurance, 6)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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",
      "text/plain": [
       "Figure(PyObject <Figure size 400x1400 with 1 Axes>)"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "text/plain": [
       "PyObject Text(0.5, 1, 'atom occurances in MOFs')"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "figure(figsize=(4, 14))\n",
    "barh(1:nrow(df_species_occurance), df_species_occurance[:, :nb_mofs])\n",
    "yticks(1:nrow(df_species_occurance), df_species_occurance[:, :atom])\n",
    "xlabel(\"# MOFs with this atom\")\n",
    "ylabel(\"atom\")\n",
    "xscale(\"log\")\n",
    "title(\"atom occurances in MOFs\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### atom <--> integer mapping for one-hot encoding\n",
    "\n",
    "sort my occurance"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "74-element Array{Symbol,1}:\n",
       " :C\n",
       " :H\n",
       " :O\n",
       " :N\n",
       " :Zn\n",
       " :Cu\n",
       " :Cd\n",
       " :Co\n",
       " :S\n",
       " :P\n",
       " :Mn\n",
       " :Ni\n",
       " :Nd\n",
       " ⋮\n",
       " :Np\n",
       " :Be\n",
       " :Sb\n",
       " :Rh\n",
       " :As\n",
       " :Cs\n",
       " :Ge\n",
       " :Pd\n",
       " :Pu\n",
       " :Se\n",
       " :Hf\n",
       " :Ir"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "sort!(df_species_occurance, :nb_mofs, rev=true)\n",
    "const ATOMS = deepcopy(df_species_occurance[:, :atom])\n",
    "ATOMS"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Dict{Symbol,Int64} with 74 entries:\n",
       "  :Cl => 15\n",
       "  :Al => 39\n",
       "  :Re => 54\n",
       "  :Be => 64\n",
       "  :Cr => 44\n",
       "  :Na => 26\n",
       "  :Sb => 65\n",
       "  :Ni => 12\n",
       "  :S  => 9\n",
       "  :Ru => 48\n",
       "  :Tm => 41\n",
       "  :W  => 45\n",
       "  :Nd => 13\n",
       "  :O  => 3\n",
       "  :Th => 55\n",
       "  :F  => 16\n",
       "  :Co => 8\n",
       "  :Gd => 18\n",
       "  :Rh => 66\n",
       "  :Pu => 71\n",
       "  :Ca => 25\n",
       "  :N  => 4\n",
       "  :Yb => 33\n",
       "  :As => 67\n",
       "  :Se => 72\n",
       "  ⋮   => ⋮"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "const ATOM_TO_INT = Dict{Symbol, Int}(a => i for (i, a) in enumerate(ATOMS))\n",
    "ATOM_TO_INT"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\"../atom_to_int.csv\""
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "CSV.write(joinpath(\"..\", \"atom_to_int.csv\"), ATOM_TO_INT)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Lets analyze the charges of the DDEC set real quick"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [],
   "source": [
    "charge_list = Dict(atom => Float64[] for atom in keys(ATOM_TO_INT))\n",
    "\n",
    "for (i_xtal, xtalname) in enumerate(xtalnames)\n",
    "    xtal = Crystal(xtalname * \".cif\", include_zero_charges=true)\n",
    "    for (j, atom) in enumerate(xtal.atoms.species)\n",
    "        append!(charge_list[atom], xtal.charges.q[j])\n",
    "    end\n",
    "end"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\"stdev.csv\""
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "atoms = []\n",
    "σ = []\n",
    "for x in keys(charge_list)\n",
    "    push!(atoms, x)\n",
    "    push!(σ, std(charge_list[x]))\n",
    "end\n",
    "stdev_df = DataFrame(Dict(:element => atoms, :stdev => σ))\n",
    "CSV.write(\"stdev.csv\", stdev_df)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [],
   "source": [
    "INT_TO_ATOM = Dict(value => key for (key, value) in ATOM_TO_INT)\n",
    "mean_charges = zeros(length(charge_list))\n",
    "for i = 1:74\n",
    "    mean_charges[i] = mean(charge_list[INT_TO_ATOM[i]])\n",
    "end"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table class=\"data-frame\"><thead><tr><th></th><th>mean_charge</th><th>atom</th></tr><tr><th></th><th>Float64</th><th>Symbol</th></tr></thead><tbody><p>74 rows × 2 columns</p><tr><th>1</th><td>0.0909217</td><td>C</td></tr><tr><th>2</th><td>0.117561</td><td>H</td></tr><tr><th>3</th><td>-0.63384</td><td>O</td></tr><tr><th>4</th><td>-0.303676</td><td>N</td></tr><tr><th>5</th><td>0.940772</td><td>Zn</td></tr><tr><th>6</th><td>0.665301</td><td>Cu</td></tr><tr><th>7</th><td>0.956287</td><td>Cd</td></tr><tr><th>8</th><td>0.933813</td><td>Co</td></tr><tr><th>9</th><td>0.329906</td><td>S</td></tr><tr><th>10</th><td>1.57374</td><td>P</td></tr><tr><th>11</th><td>1.06172</td><td>Mn</td></tr><tr><th>12</th><td>0.735713</td><td>Ni</td></tr><tr><th>13</th><td>2.26303</td><td>Nd</td></tr><tr><th>14</th><td>2.15513</td><td>La</td></tr><tr><th>15</th><td>-0.353508</td><td>Cl</td></tr><tr><th>16</th><td>-0.258297</td><td>F</td></tr><tr><th>17</th><td>0.324671</td><td>Ag</td></tr><tr><th>18</th><td>2.1528</td><td>Gd</td></tr><tr><th>19</th><td>1.46509</td><td>Er</td></tr><tr><th>20</th><td>2.26428</td><td>Dy</td></tr><tr><th>21</th><td>2.20644</td><td>Ce</td></tr><tr><th>22</th><td>0.935494</td><td>Fe</td></tr><tr><th>23</th><td>2.27041</td><td>Sm</td></tr><tr><th>24</th><td>2.14156</td><td>Pr</td></tr><tr><th>25</th><td>1.57085</td><td>Ca</td></tr><tr><th>26</th><td>0.927301</td><td>Na</td></tr><tr><th>27</th><td>1.55628</td><td>Mg</td></tr><tr><th>28</th><td>1.64307</td><td>Ba</td></tr><tr><th>29</th><td>0.974415</td><td>Mo</td></tr><tr><th>30</th><td>2.03879</td><td>U</td></tr><tr><th>&vellip;</th><td>&vellip;</td><td>&vellip;</td></tr></tbody></table>"
      ],
      "text/latex": [
       "\\begin{tabular}{r|cc}\n",
       "\t& mean\\_charge & atom\\\\\n",
       "\t\\hline\n",
       "\t& Float64 & Symbol\\\\\n",
       "\t\\hline\n",
       "\t1 & 0.0909217 & C \\\\\n",
       "\t2 & 0.117561 & H \\\\\n",
       "\t3 & -0.63384 & O \\\\\n",
       "\t4 & -0.303676 & N \\\\\n",
       "\t5 & 0.940772 & Zn \\\\\n",
       "\t6 & 0.665301 & Cu \\\\\n",
       "\t7 & 0.956287 & Cd \\\\\n",
       "\t8 & 0.933813 & Co \\\\\n",
       "\t9 & 0.329906 & S \\\\\n",
       "\t10 & 1.57374 & P \\\\\n",
       "\t11 & 1.06172 & Mn \\\\\n",
       "\t12 & 0.735713 & Ni \\\\\n",
       "\t13 & 2.26303 & Nd \\\\\n",
       "\t14 & 2.15513 & La \\\\\n",
       "\t15 & -0.353508 & Cl \\\\\n",
       "\t16 & -0.258297 & F \\\\\n",
       "\t17 & 0.324671 & Ag \\\\\n",
       "\t18 & 2.1528 & Gd \\\\\n",
       "\t19 & 1.46509 & Er \\\\\n",
       "\t20 & 2.26428 & Dy \\\\\n",
       "\t21 & 2.20644 & Ce \\\\\n",
       "\t22 & 0.935494 & Fe \\\\\n",
       "\t23 & 2.27041 & Sm \\\\\n",
       "\t24 & 2.14156 & Pr \\\\\n",
       "\t25 & 1.57085 & Ca \\\\\n",
       "\t26 & 0.927301 & Na \\\\\n",
       "\t27 & 1.55628 & Mg \\\\\n",
       "\t28 & 1.64307 & Ba \\\\\n",
       "\t29 & 0.974415 & Mo \\\\\n",
       "\t30 & 2.03879 & U \\\\\n",
       "\t$\\dots$ & $\\dots$ & $\\dots$ \\\\\n",
       "\\end{tabular}\n"
      ],
      "text/plain": [
       "74×2 DataFrame\n",
       "│ Row │ mean_charge │ atom   │\n",
       "│     │ \u001b[90mFloat64\u001b[39m     │ \u001b[90mSymbol\u001b[39m │\n",
       "├─────┼─────────────┼────────┤\n",
       "│ 1   │ 0.0909217   │ C      │\n",
       "│ 2   │ 0.117561    │ H      │\n",
       "│ 3   │ -0.63384    │ O      │\n",
       "│ 4   │ -0.303676   │ N      │\n",
       "│ 5   │ 0.940772    │ Zn     │\n",
       "│ 6   │ 0.665301    │ Cu     │\n",
       "│ 7   │ 0.956287    │ Cd     │\n",
       "│ 8   │ 0.933813    │ Co     │\n",
       "│ 9   │ 0.329906    │ S      │\n",
       "│ 10  │ 1.57374     │ P      │\n",
       "⋮\n",
       "│ 64  │ 1.21909     │ Be     │\n",
       "│ 65  │ 1.98877     │ Sb     │\n",
       "│ 66  │ 0.67423     │ Rh     │\n",
       "│ 67  │ 1.10899     │ As     │\n",
       "│ 68  │ 0.915482    │ Cs     │\n",
       "│ 69  │ 1.75896     │ Ge     │\n",
       "│ 70  │ 0.457322    │ Pd     │\n",
       "│ 71  │ 2.61042     │ Pu     │\n",
       "│ 72  │ 0.0321566   │ Se     │\n",
       "│ 73  │ 2.48523     │ Hf     │\n",
       "│ 74  │ -0.070281   │ Ir     │"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mean_charge_df = DataFrame(:mean_charge => mean_charges, :atom => [INT_TO_ATOM[i] for i = 1:74])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [],
   "source": [
    "mean_charge_dict = Dict()\n",
    "for row in 1:size(mean_charge_df)[1]\n",
    "    mean_charge_dict[Symbol(mean_charge_df[!, :atom][row])] = mean_charge_df[!, :mean_charge][row]\n",
    "end"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\"mean_charges.csv\""
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "CSV.write(\"mean_charges.csv\", mean_charge_df)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Dict{Symbol,Float64} with 74 entries:\n",
       "  :Cl => 0.129235\n",
       "  :Al => 0.0146457\n",
       "  :Re => 0.0251067\n",
       "  :Be => 0.000206268\n",
       "  :Cr => 0.275067\n",
       "  :Na => 0.00402325\n",
       "  :Sb => 0.105673\n",
       "  :Ni => 0.0899525\n",
       "  :S  => 0.492286\n",
       "  :Ru => 0.204149\n",
       "  :Tm => 0.00534872\n",
       "  :W  => 0.72736\n",
       "  :Nd => 0.0187538\n",
       "  :O  => 0.0197265\n",
       "  :Th => 0.0427729\n",
       "  :F  => 0.0230854\n",
       "  :Co => 0.0509429\n",
       "  :Gd => 0.00800505\n",
       "  :Rh => 0.113852\n",
       "  :Pu => 8.025e-11\n",
       "  :Ca => 0.00289059\n",
       "  :N  => 0.0482406\n",
       "  :Yb => 0.0152861\n",
       "  :As => 0.514185\n",
       "  :Se => 0.000149378\n",
       "  ⋮   => ⋮"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "variance_list = Dict([atom => std(charge_list[atom])^2 for atom in keys(charge_list)])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress: 100%|█████████████████████████████████████████| Time: 0:00:11\u001b[39m\n"
     ]
    }
   ],
   "source": [
    "AD = []\n",
    "\n",
    "@showprogress for (i_xtal, xtalname) in enumerate(xtalnames)\n",
    "    crystal = Crystal(xtalname * \".cif\", include_zero_charges=true)\n",
    "    @assert ! all(crystal.charges.q .== 0)\n",
    "    new_charge_list = [mean_charge_dict[atom] for atom in crystal.atoms.species]\n",
    "    variances = [variance_list[atom] for atom in crystal.atoms.species]\n",
    "    weights = variances ./ sum(variances)\n",
    "    net_charge = sum(new_charge_list)\n",
    "    new_charge_list = new_charge_list - net_charge.*weights\n",
    "    for i in 1:length(new_charge_list)\n",
    "        push!(AD, abs(new_charge_list[i] - crystal.charges.q[i]))\n",
    "    end\n",
    "end\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0.14775732151772583"
      ]
     },
     "execution_count": 23,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "sum(AD)/length(AD)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### write graph structure, edge features, node features, and node labels to file for each MOF"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {},
   "outputs": [],
   "source": [
    "isdir(\"graphs\") ? nothing : mkdir(\"graphs\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Info: making edge list zero-based indexed for Python\n",
      "└ @ Main In[25]:1\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:   4%|█▋                                       |  ETA: 0:08:53\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 18 in VAYDOQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VAYDOQ_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:   4%|█▊                                       |  ETA: 0:08:48\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 31 in BORBEQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BORBEQ_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:   6%|██▋                                      |  ETA: 0:07:49\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 10 in BONWIL_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BONWIL_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:   7%|██▊                                      |  ETA: 0:07:50\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 102 in KOJZAL_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KOJZAL_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:   9%|███▊                                     |  ETA: 0:07:25\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 8 in ISEQIH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ISEQIH_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  11%|████▌                                    |  ETA: 0:07:34\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 14 in FAZZEM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FAZZEM_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  13%|█████▎                                   |  ETA: 0:07:25\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 17 in HEZSAG_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HEZSAG_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  14%|█████▌                                   |  ETA: 0:07:30\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 28 in XAWZOM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XAWZOM_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  16%|██████▋                                  |  ETA: 0:07:19\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 29 in MOGXUB_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MOGXUB_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  20%|████████▍                                |  ETA: 0:07:12\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Voronoi problems with HAFTOZ_clean.cif\n",
      "┌ Warning: atom 1 = Ni in HAFTOZ_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAFTOZ_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  21%|████████▌                                |  ETA: 0:07:08\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 109 in NATXOW_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NATXOW_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  21%|████████▊                                |  ETA: 0:07:03\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 5 in ZERNAN_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ZERNAN_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  23%|█████████▎                               |  ETA: 0:06:55\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Voronoi problems with COF-5.cif\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  24%|█████████▊                               |  ETA: 0:06:48\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Voronoi problems with QUQPOI_clean.cif\n",
      "┌ Warning: atom 1 = Zn in QUQPOI_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QUQPOI_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  26%|██████████▌                              |  ETA: 0:06:36\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 14 in PURQID_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PURQID_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  26%|██████████▋                              |  ETA: 0:06:34\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 6 in ZERNOB_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ZERNOB_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  28%|███████████▌                             |  ETA: 0:06:21\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 9 in FIMXUW_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FIMXUW_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  35%|██████████████▌                          |  ETA: 0:05:46\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 10 in SUHHOT_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SUHHOT_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  38%|███████████████▊                         |  ETA: 0:05:30\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 16 in UJARAZ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UJARAZ_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  42%|█████████████████▏                       |  ETA: 0:05:08\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 89 in HITXUE.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HITXUE.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  45%|██████████████████▌                      |  ETA: 0:04:48\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 11 in UXABUR_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UXABUR_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  45%|██████████████████▌                      |  ETA: 0:04:47\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Voronoi problems with DUXZIG01_clean.cif\n",
      "┌ Warning: atom 1 = Zn in DUXZIG01_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DUXZIG01_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  46%|███████████████████                      |  ETA: 0:04:43\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: atom 23 = H in JEMQEY_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = JEMQEY_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  49%|████████████████████▎                    |  ETA: 0:04:28\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 17 in TEWGEJ01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = TEWGEJ01_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  50%|████████████████████▍                    |  ETA: 0:04:28\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 125 in WAZQUL_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WAZQUL_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  50%|████████████████████▍                    |  ETA: 0:04:27\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Voronoi problems with KECRAL10_clean.cif\n",
      "┌ Warning: atom 1 = Cd in KECRAL10_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KECRAL10_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  50%|████████████████████▌                    |  ETA: 0:04:25\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 9 in VASKOR_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VASKOR_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  50%|████████████████████▋                    |  ETA: 0:04:23\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 125 in WAZRAS_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WAZRAS_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  51%|█████████████████████                    |  ETA: 0:04:18\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 27 in YEWWUU_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YEWWUU_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  54%|██████████████████████                   |  ETA: 0:04:06\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: atom 81 = O in NAJGAH_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NAJGAH_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  54%|██████████████████████                   |  ETA: 0:04:05\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 5 in ZERNUH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ZERNUH_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  57%|███████████████████████▌                 |  ETA: 0:03:46\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 36 in WENKEH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WENKEH_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  61%|████████████████████████▉                |  ETA: 0:03:29\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 79 in MOGYAI_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MOGYAI_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  61%|█████████████████████████                |  ETA: 0:03:27\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 20 in QARTEK_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QARTEK_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  65%|██████████████████████████▌              |  ETA: 0:03:10\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: carbon atom 23 in LIQGEY_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LIQGEY_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  67%|███████████████████████████▌             |  ETA: 0:02:57\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 10 in PAMHES01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PAMHES01_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  68%|███████████████████████████▉             |  ETA: 0:02:52\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 5 in PAMGIV_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PAMGIV_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  74%|██████████████████████████████▌          |  ETA: 0:02:18\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 7 in QOPHEI_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QOPHEI_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  75%|██████████████████████████████▉          |  ETA: 0:02:13\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 7 in LETRIN_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LETRIN_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  77%|███████████████████████████████▋         |  ETA: 0:02:02\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 10 in BEXTUV_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BEXTUV_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  79%|████████████████████████████████▍        |  ETA: 0:01:52\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Voronoi problems with FUNCEX_clean.cif\n",
      "┌ Warning: atom 1 = Zn in FUNCEX_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUNCEX_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  79%|████████████████████████████████▌        |  ETA: 0:01:51\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Voronoi problems with TEDGOA_clean.cif\n",
      "┌ Warning: atom 1 = Zn in TEDGOA_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = TEDGOA_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  87%|███████████████████████████████████▋     |  ETA: 0:01:11\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: atom 285 = C in RIDKOE.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = RIDKOE.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  87%|███████████████████████████████████▉     |  ETA: 0:01:08\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Voronoi problems with FUNBOG_clean.cif\n",
      "┌ Warning: atom 1 = Zn in FUNBOG_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUNBOG_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  90%|████████████████████████████████████▊    |  ETA: 0:00:56\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 9 in OXAZIX_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OXAZIX_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  90%|█████████████████████████████████████▏   |  ETA: 0:00:52\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: atom 35 = H in RUVMAX_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = RUVMAX_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  91%|█████████████████████████████████████▎   |  ETA: 0:00:49\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 9 in VEHRIL_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VEHRIL_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  91%|█████████████████████████████████████▌   |  ETA: 0:00:46\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 35 in UDANAQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UDANAQ_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  94%|██████████████████████████████████████▌  |  ETA: 0:00:33\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: atom 129 = H in ZEKROY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ZEKROY.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  96%|███████████████████████████████████████▎ |  ETA: 0:00:22\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 49 in NEVGIE.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NEVGIE.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress:  99%|████████████████████████████████████████▌|  ETA: 0:00:07\u001b[39m"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: hydrogen atom 10 in ASALIP_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASALIP_clean.cif\n",
      "└ @ Main In[25]:23\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "\u001b[32mProgress: 100%|█████████████████████████████████████████| Time: 0:09:00\u001b[39m\n"
     ]
    }
   ],
   "source": [
    "@info \"making edge list zero-based indexed for Python\"\n",
    "\n",
    "keep_xtal = [true for i = 1:length(xtalnames)]\n",
    "\n",
    "@showprogress for (i_xtal, xtalname) in enumerate(xtalnames)\n",
    "    crystal = Crystal(xtalname * \".cif\", include_zero_charges=true)\n",
    "    @assert ! all(crystal.charges.q .== 0)\n",
    "    try\n",
    "        bonds!(crystal, true)\n",
    "    catch e\n",
    "        if isa(e, PyCall.PyError)\n",
    "            remove_bonds!(crystal) # some of the bonds were probz formed\n",
    "            println(\"Voronoi problems with \" * crystal.name)\n",
    "            infer_bonds!(crystal, true) # infer bonds with old distance-based version\n",
    "        else\n",
    "            error(\"bond! error for \" * crystal.name)\n",
    "        end\n",
    "    end\n",
    "    @assert nv(crystal.bonds) == crystal.atoms.n\n",
    "    \n",
    "    if ! PorousMaterials.bond_sanity_check(crystal)\n",
    "        keep_xtal[i_xtal] = false\n",
    "        @warn \"throwing out \" crystal.name\n",
    "        continue\n",
    "    end\n",
    "    \n",
    "    ###\n",
    "    #    node features\n",
    "    #    one-hot encoding. each row is an atom.\n",
    "    ###\n",
    "    x_ν = zeros(Int, crystal.atoms.n, length(ATOMS))\n",
    "    for (i, atom) in enumerate(crystal.atoms.species)\n",
    "        x_ν[i, ATOM_TO_INT[atom]] = 1\n",
    "    end\n",
    "    @assert sum(x_ν) == crystal.atoms.n\n",
    "    npzwrite(joinpath(\"graphs\", xtalname * \"_node_features.npy\"), x_ν)\n",
    "\n",
    "    ###\n",
    "    #    node labels (the charges)\n",
    "    ###\n",
    "    y_ν = deepcopy(crystal.charges.q)\n",
    "    npzwrite(joinpath(\"graphs\", xtalname * \"_node_labels.npy\"), y_ν)\n",
    "    @assert length(y_ν) == size(x_ν)[1]\n",
    "\n",
    "    ###\n",
    "    #   edges\n",
    "    #   (a list and their feature = distance btwn atoms)\n",
    "    ###\n",
    "    edge_file = open(joinpath(\"graphs\", xtalname * \".edge_info\"), \"w\")\n",
    "    @printf(edge_file, \"src,dst,r\\n\")\n",
    "    for ed in edges(crystal.bonds)\n",
    "        i = src(ed) # source\n",
    "        j = dst(ed) # destination\n",
    "        r = distance(crystal.atoms, crystal.box, i, j, true)\n",
    "        @printf(edge_file, \"%d,%d,%f\\n\", i - 1, j - 1, r)\n",
    "    end\n",
    "    close(edge_file)\n",
    "end\n",
    "\n",
    "writedlm(open(\"list_of_crystals.txt\", \"w\"), xtalnames[keep_xtal])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "2325"
      ]
     },
     "execution_count": 26,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "length(keep_xtal)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "threw out 50\n"
     ]
    }
   ],
   "source": [
    "println(\"threw out \", sum(.! keep_xtal), )"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [],
   "source": [
    "f = open(\"list_of_crystals.txt\", \"w\")\n",
    "writedlm(f, xtalnames[keep_xtal])\n",
    "close(f)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# viz an example structure"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "See ALUKIC_clean.vtk\n",
      "Saving bond information for crystal ALUKIC_clean.cif to /home/sturlusa/my_projects/scratch/mpn_charges/build_graphs/ALUKIC_clean_bonds.vtk.\n"
     ]
    }
   ],
   "source": [
    "xtal = \"ALUKIC_clean.cif\"\n",
    "xtal = Crystal(xtal)\n",
    "write_vtk(xtal, center_at_origin=true)\n",
    "\n",
    "xtal = replicate(xtal, (1, 1, 1))\n",
    "\n",
    "try\n",
    "    bonds!(xtal, true)\n",
    "catch e\n",
    "    if isa(e, PyCall.PyError)\n",
    "        remove_bonds!(xtal) # some of the bonds were probz formed\n",
    "        println(\"Voronoi problems with \" * xtal.name)\n",
    "        infer_bonds!(xtal, true) # infer bonds with old distance-based version\n",
    "    else\n",
    "        error(\"bond! error for \" * xtal.name)\n",
    "    end\n",
    "end\n",
    "\n",
    "if ! is_connected(xtal.bonds)\n",
    "    println(\"not connected\")\n",
    "end\n",
    "\n",
    "write_xyz(xtal, center_at_origin=true)\n",
    "write_bond_information(xtal, center_at_origin=true)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Deployment Sets (ASR and FSR)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "┌ Warning: atom 273 = Cl in ADOBAX_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOBAX_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = Cl in ADOBEB_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOBEB_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = Cl in ADOBOL_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOBOL_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = F in ADOBUR_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOBUR_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 626 in ADOGEH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOGEH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 677 = I in AMUWIP_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AMUWIP_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 365 in APACAX_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = APACAX_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in AQOLID_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AQOLID_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 3 in AQOMAW_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AQOMAW_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 26 in ASAHEJ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASAHEJ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 18 in ASAJOU_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASAJOU_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 14 in ASALAH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASALAH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 10 in ASALIP_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASALIP_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 41 in ASALOV_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASALOV_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 38 in AVALEO_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AVALEO_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 18 in AVETEC_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AVETEC_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 11 in AVUJIL_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AVUJIL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 2 in AWAREV_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AWAREV_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 2 in AWARIZ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AWARIZ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 12 in AWIBAL_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AWIBAL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 22 in AYUJIP_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AYUJIP_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 176 in AZAWAB_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AZAWAB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 81 in BALPIP_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BALPIP_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 69 in BAQWOI_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BAQWOI_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in BAXREY_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BAXREY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 27 in BEVWAB_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BEVWAB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 850 in BIBXIV_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BIBXIV_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with BIBXOB_clean.cif\n",
      "┌ Warning: atom 1 = Ni in BIBXOB_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BIBXOB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 30 in BIDPOV_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BIDPOV_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal BIWSEG_ion_b.cif has PM-3M space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BIWSEG_ion_b.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: hydrogen atom 10 in BONWIL_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BONWIL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Rb in BUJKEW01_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BUJKEW01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 22 in BUWLUC_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BUWLUC_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in BUXTOF_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BUXTOF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 24 in CAJBUN_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CAJBUN_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 66 in CDLGLU02_SL.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CDLGLU02_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 4 in CEMYUQ_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CEMYUQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 39 in CEXJOF_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CEXJOF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 20 in CIFMIP_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CIFMIP_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 7 in CIZPOS_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CIZPOS_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 9 = H in CODMUF_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CODMUF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 60 in COTVIS_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = COTVIS_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 56 in COTVOY_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = COTVOY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 56 in COTVUE_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = COTVUE_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 42 in CUFGUH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CUFGUH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in CUGYOU_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CUGYOU_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 13 in CUGYUA_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CUGYUA_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 60 in CUTGEF_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CUTGEF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 145 in DADLOM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DADLOM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 155 in DAXJET01_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DAXJET01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in DEXDER_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DEXDER_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal DONNAW01_SL.cif has PNMA space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DONNAW01_SL.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: hydrogen atom 5 in DOYBAV_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DOYBAV_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 25 = K in DOYSIT_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DOYSIT_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 12 in DURDIF_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DURDIF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 434 in EBAMUS_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EBAMUS_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 33 in ECIWOC_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ECIWOC_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with EDUVOO_clean.cif\n",
      "┌ Warning: atom 1 = Zn in EDUVOO_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EDUVOO_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in EHIHOU_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EHIHOU_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 21 in ELEREU_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ELEREU_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 75 = Cl in ELOFIU_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ELOFIU_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 211 = Na in ENAFOP_ion_b.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ENAFOP_ion_b.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 31 in ERUNOW_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ERUNOW_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 33 in ESUSOC02_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ESUSOC02_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 37 in ESUSOC_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ESUSOC_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 33 in EWUFAF_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EWUFAF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 71 = H in EXEQII_SL.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EXEQII_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 61 in EZOFEF_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EZOFEF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 64 = F in FALPOY_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FALPOY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 65 in FAVGER_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FAVGER_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 66 in FAVGIV_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FAVGIV_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 66 in FAVGOB_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FAVGOB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 14 in FAZZEM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FAZZEM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 871 = Cl in FERGUG_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FERGUG_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 419 = Cl in FEVNIE_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FEVNIE_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 34 in FEWWUB_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FEWWUB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in FIMXUW_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FIMXUW_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in FOGFAK_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FOGFAK_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 35 in FOXNIQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FOXNIQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with FUNCEX_clean.cif\n",
      "┌ Warning: atom 1 = Zn in FUNCEX_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUNCEX_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 16 in FUTTIZ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUTTIZ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 3 in FUVDEH06_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVDEH06_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVDEH07_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVDEH07_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVDEH08_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVDEH08_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVFUZ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVFUZ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVGAG01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVGAG01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVGAG_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVGAG_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 547 in GEZRAG_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = GEZRAG_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Cl in GOJRED_manual.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = GOJRED_manual.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 8 in GUPREQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = GUPREQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 45 in HAFGUQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAFGUQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with HAFTOZ_clean.cif\n",
      "┌ Warning: atom 1 = Ni in HAFTOZ_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAFTOZ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with HAKVOH_clean.cif\n",
      "┌ Warning: atom 73 = Fe in HAKVOH_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAKVOH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in HALVAU_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HALVAU_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in HAWREE_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAWREE_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = Cl in HETZUC_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HETZUC_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 10 in HICWIB_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HICWIB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 90 in HIFGIO_SL.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HIFGIO_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal HIHGEM_manual.cif has CCCM space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HIHGEM_manual.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: atom 41 = H in HIWLOQ_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HIWLOQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in HURFUX_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HURFUX_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 54 in HURGAE_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HURGAE_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 2 in HUZLIY_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HUZLIY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 511 = Br in IBOWIH_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IBOWIH_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 351 = Li in ICITUK_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ICITUK_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 33 = Cl in ICORAV_ion_b.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ICORAV_ion_b.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 68 in IDORIE_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IDORIE_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 144 in IFENOY01_SL.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IFENOY01_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 21 in IMAXUR_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IMAXUR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 591 = Cl in INEBOT_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = INEBOT_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 59 in IQOHON_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IQOHON_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in IRAJER_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IRAJER_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Bi in IRISAD01_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IRISAD01_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Bi in IRISAD_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IRISAD_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 91 = H in ISUGIN_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ISUGIN_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in IWOSUJ01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IWOSUJ01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in IWOTAQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IWOTAQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 146 in IXEJOL_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IXEJOL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 226 in IZERAI_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IZERAI_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 57 in JEDKEJ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = JEDKEJ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 23 = H in JEMQEY_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = JEMQEY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 682 in JOJKUQ_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = JOJKUQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 15 in KAKCAD_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KAKCAD_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 245 = Cl in KEBDIG_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KEBDIG_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with KECRAL10_clean.cif\n",
      "┌ Warning: atom 1 = Cd in KECRAL10_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KECRAL10_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with KECRAL_clean.cif\n",
      "┌ Warning: atom 1 = Cd in KECRAL_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KECRAL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 263 = Cl in KEHGAH_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KEHGAH_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in KOCCUC_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KOCCUC_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in KUCDOD_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KUCDOD_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 112 in KUYPIF_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KUYPIF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in LAPLEW01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LAPLEW01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with LAPZIO_clean.cif\n",
      "┌ Warning: carbon atom 3 in LAPZIO_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LAPZIO_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 58 in LAVDOE_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LAVDOE_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal LETQAE01_ion_b.cif has CMCA space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LETQAE01_ion_b.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: atom 55 = H in LETRAF_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LETRAF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with LOJLAZ01_clean.cif\n",
      "┌ Warning: atom 17 = Au in LOJLAZ01_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LOJLAZ01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with LOJLAZ_clean.cif\n",
      "┌ Warning: atom 17 = Au in LOJLAZ_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LOJLAZ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 151 in LUDCUK_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LUDCUK_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 151 in LUDKOM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LUDKOM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 151 in LUDKUS_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LUDKUS_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 8 in LUDLAZ_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LUDLAZ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 1 in LUYSOP_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LUYSOP_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 2 in LUYVAD_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LUYVAD_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 29 = H in MAFDII_SL.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAFDII_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in MAXHOJ01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAXHOJ01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in MAXHOJ02_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAXHOJ02_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 12 in MAXHOJ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAXHOJ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 5 in MAXJEC_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAXJEC_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 5 in MAXJOM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAXJOM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 7 in MEBMEM01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MEBMEM01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 90 in MIXPIU_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MIXPIU_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 24 in MIYWIB_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MIYWIB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 29 in MOGXUB_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MOGXUB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 79 in MOGYAI_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MOGYAI_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 30 in MOMRIR_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MOMRIR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 43 in MUJPUE_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MUJPUE_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 17 in MUZKAV_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MUZKAV_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 81 = O in NAJGAH_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NAJGAH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 127 = Cl in NATNOM_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NATNOM_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 543 = Na in NEXDOK_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NEXDOK_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 675 in NEYVEU_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NEYVEU_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 74 = F in NICZAA01_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NICZAA01_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 4 in NIMXAK_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NIMXAK_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 5 in NOHLED_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NOHLED_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 73 in NOPJUZ01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NOPJUZ01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 16 in NOQNOY_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NOQNOY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 963 = Cl in NOSJIQ_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NOSJIQ_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 12 in NUYNEC_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = NUYNEC_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 146 in OBIBEJ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OBIBEJ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 12 in OBUREL_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OBUREL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 39 in OCUMOR_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OCUMOR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in ODEKAL_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ODEKAL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Bi in OGESOJ_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OGESOJ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 55 in OLOYOF_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OLOYOF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 1 in OPIXUI_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OPIXUI_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 14 in OPIYAP_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OPIYAP_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 319 = I in OQIRAI_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OQIRAI_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 140 = H in ORAQUU_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ORAQUU_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 74 = H in OXALUV_SL.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OXALUV_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in OXAZIX_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = OXAZIX_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 175 = Br in PADBAZ_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PADBAZ_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 5 in PAMGIV_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PAMGIV_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 10 in PAMHES01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PAMHES01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 5 in PAMHES_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PAMHES_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 413 = Cl in PEJMUN_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PEJMUN_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 22 in PIZHEN_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PIZHEN_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 7 in POKVIW_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = POKVIW_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 19 in POKVOC_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = POKVOC_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in PORVID_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PORVID_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal POZHUI_ion_b.cif has IM-3M space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = POZHUI_ion_b.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: atom 95 = Cl in PUNSUN_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PUNSUN_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 4 in PUSRUR_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PUSRUR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 117 in PUWDAM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = PUWDAM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 11 in QAHQOH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QAHQOH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 20 in QARTEK_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QARTEK_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in QAWRIQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QAWRIQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 28 in QAWROW_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QAWROW_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 13 in QEQZUH_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QEQZUH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1287 = Cl in QIBTAW_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QIBTAW_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 43 in QIQTAN_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QIQTAN_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 45 in QIQVIX_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QIQVIX_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 7 in QOPHEI_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QOPHEI_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 229 = Cl in QULKIS_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QULKIS_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with QUQPOI_SL.cif\n",
      "┌ Warning: atom 17 = Zn in QUQPOI_SL.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QUQPOI_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 104 in QUSHUJ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = QUSHUJ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 20 in RANPAA_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = RANPAA_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 109 = Cl in RAXROX_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = RAXROX_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 7 in RITGIM_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = RITGIM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 7 in RUDQUD_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = RUDQUD_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 35 = H in RUVMAX_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = RUVMAX_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 30 in SANGEW_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SANGEW_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with SAXLEK_clean.cif\n",
      "┌ Warning: atom 1 = Ag in SAXLEK_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SAXLEK_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 310 in SERLEI_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SERLEI_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 12 = H in SINQEL_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SINQEL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 31 in SIPVOD_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SIPVOD_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 4 in SIYXIH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SIYXIH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 26 in SOCWIS_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SOCWIS_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 25 in SOCWOY_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SOCWOY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 43 in SUHBAA_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SUHBAA_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 10 in SUHHOT_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = SUHHOT_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 434 in TAJVIM_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = TAJVIM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 8 in TAJVOS01_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = TAJVOS01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 49 = H in TEFWIL_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = TEFWIL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 15 in TEWGEJ01_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = TEWGEJ01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 20 in TIDKAS_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = TIDKAS_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 98 = H in TUQWIL01_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = TUQWIL01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 34 in UHUPOD01_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UHUPOD01_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 22 in ULEGOH_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ULEGOH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 670 in UMOYOM03_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UMOYOM03_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 670 in UMOYOM05_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UMOYOM05_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 670 in UMOYOM08_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UMOYOM08_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 670 in UMOYOM10_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UMOYOM10_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 670 in UMOYOM11_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UMOYOM11_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 670 in UMOYOM13_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UMOYOM13_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 670 in UMOYOM16_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UMOYOM16_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 91 in UNIMAG_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UNIMAG_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 15 in UTOCAJ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UTOCAJ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 14 in UTOCEN_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UTOCEN_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 11 in UXABUR_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UXABUR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 26 in UXAXEY_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = UXAXEY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 7 in VALVIQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VALVIQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 30 in VAQSEO_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VAQSEO_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 9 in VARHIH_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VARHIH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in VASKOR_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VASKOR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 18 in VAYDOQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VAYDOQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with VEBHUG_SL.cif\n",
      "┌ Warning: atom 1 = Zn in VEBHUG_SL.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VEBHUG_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 373 = Cl in VEHNAZ_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VEHNAZ_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in VEHRIL_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VEHRIL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 19 in VEHROR_charged.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VEHROR_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 373 = Cl in VEQBOJ_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VEQBOJ_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 373 = Cl in VEQCAW_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VEQCAW_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 373 = Cl in VEQCEA_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VEQCEA_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with VETSOE_charged.cif\n",
      "┌ Warning: atom 1 = Mn in VETSOE_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VETSOE_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with VETTAR_charged.cif\n",
      "┌ Warning: atom 1 = Ni in VETTAR_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VETTAR_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with VETTIZ_charged.cif\n",
      "┌ Warning: atom 1153 = Fe in VETTIZ_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VETTIZ_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 465 = Cl in VETTUK_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VETTUK_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal VEWLAM_clean.cif has P21 space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "Voronoi problems with VIXWEF_clean.cif\n",
      "┌ Warning: atom 97 = Ni in VIXWEF_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VIXWEF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 35 in VULFOZ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = VULFOZ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 310 in WANHIF_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WANHIF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 77 in WAQQUB_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WAQQUB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 4 in WASMUB_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WASMUB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 125 in WAZQUL_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WAZQUL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 173 in WEBJOE_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WEBJOE_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 558 = Cl in WEBKIX_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WEBKIX_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 227 = Cl in WELTUD_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WELTUD_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = Br in WEMJII_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WEMJII_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in WENKEH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WENKEH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in WENKOR_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WENKOR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 769 = Cl in WIKXUJ_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WIKXUJ_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 42 in WIVVII_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WIVVII_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 11 in WOQTUT_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WOQTUT_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 310 in WUGQAS_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WUGQAS_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 32 in WUTKIG_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WUTKIG_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 37 = Bi in WUXLEI_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WUXLEI_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 37 = Bi in WUXLIM_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WUXLIM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 94 in WUXYOF_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = WUXYOF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 4 in XADCEM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XADCEM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 27 in XAGDAL_SL.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XAGDAL_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with XALTIP_clean.cif\n",
      "┌ Warning: atom 1 = Zn in XALTIP_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XALTIP_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with XAVKIR_clean.cif\n",
      "┌ Warning: atom 2067 = Cu in XAVKIR_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XAVKIR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 28 in XAWZOM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XAWZOM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in XEDPUT_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XEDPUT_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 6 in XEHFUL_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XEHFUL_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 111 in XIPGUA_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XIPGUA_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 20 in XUGSID_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = XUGSID_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 23 in YAGRON_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YAGRON_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 502 = Br in YAPSAL_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YAPSAL_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 151 = H in YEMFOM_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YEMFOM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 8 in YOCNAH_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YOCNAH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 4 in YOCSEQ_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YOCSEQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with YODWOF_clean.cif\n",
      "┌ Warning: atom 1 = Zn in YODWOF_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YODWOF_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 1999 in YORLEY_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YORLEY_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 2 in YOTROQ_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YOTROQ_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 21 in YUBGIN_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YUBGIN_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in YUBHAG_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YUBHAG_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 84 in YUBTUM_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YUBTUM_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 121 in YUSGOJ_SL.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = YUSGOJ_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in ZERNOB_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ZERNOB_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 5 in ZERNUH_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ZERNUH_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 22 in ZIJVAR_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ZIJVAR_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 18 in ZOMNIA_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ZOMNIA_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with acs.jpcc.6b08594_Zn2Cd6MOF5_opt_clean.cif\n",
      "┌ Warning: atom 271 = Cd in acs.jpcc.6b08594_Zn2Cd6MOF5_opt_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = acs.jpcc.6b08594_Zn2Cd6MOF5_opt_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 434 in c4ce00408f_c4ce00408f2_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = c4ce00408f_c4ce00408f2_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 90 in c5cc04223b_c5cc04223b2_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = c5cc04223b_c5cc04223b2_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in c6ce00407e_c6ce00407e8_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = c6ce00407e_c6ce00407e8_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 22 in c6dt04165e_c6dt04165e2_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = c6dt04165e_c6dt04165e2_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 7 = H in cg200332y_si_002_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = cg200332y_si_002_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in cg901114e_si_002_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = cg901114e_si_002_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with cm303749m_si_002_clean.cif\n",
      "┌ Warning: hydrogen atom 26 in ic502042h_si_002_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ic502042h_si_002_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with ic502643m_si_006_clean.cif\n",
      "┌ Warning: atom 1 = Zn in ic502643m_si_006_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ic502643m_si_006_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Si in ic7025158-file001_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ic7025158-file001_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 41 in j.ica.2016.08.030_3_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = j.ica.2016.08.030_3_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 22 in j.inoche.2015.06.036_inc06102-mmc1_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = j.inoche.2015.06.036_inc06102-mmc1_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in ja039022msi20031007_110612_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja039022msi20031007_110612_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 433 in ja076167asi20070815_063752_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja076167asi20070815_063752_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Si in ja202303b_si_002_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja202303b_si_002_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal ja406030p_si_002_manual.cif has P63/MMC space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja406030p_si_002_manual.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Info: Crystal ja406030p_si_007_manual.cif has P63/MMC space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja406030p_si_007_manual.cif\n",
      "└ @ Main In[30]:36\n",
      "Voronoi problems with ja512137t_si_002_clean.cif\n",
      "┌ Warning: atom 1 = Ni in ja512137t_si_002_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja512137t_si_002_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with ja5b00365_si_002_clean.cif\n",
      "┌ Warning: atom 1 = Zn in ja5b00365_si_002_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja5b00365_si_002_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 12 in ja5b02999_si_007_clean.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja5b02999_si_007_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with ja809985t_si_002_clean.cif\n",
      "┌ Warning: atom 1 = Zn in ja809985t_si_002_clean.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ja809985t_si_002_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 2 in jacs.6b01345_ja6b01345_si_001_clean.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = jacs.6b01345_ja6b01345_si_001_clean.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = Cl in ADOBAX_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOBAX_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = Cl in ADOBEB_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOBEB_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = Cl in ADOBOL_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOBOL_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = F in ADOBUR_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ADOBUR_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 16 = O in AGOVOJ_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AGOVOJ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 189 = O in AJIGIL_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AJIGIL_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 565 = C in ALICAA_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ALICAA_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 677 = I in AMUWIP_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AMUWIP_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 365 in APACAX_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = APACAX_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in AQOLID_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AQOLID_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 3 in AQOMAW_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AQOMAW_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 14 in ASALAH_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASALAH_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 10 in ASALIP_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASALIP_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 41 in ASALOV_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ASALOV_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 41 in AVALEO_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AVALEO_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 18 in AVETEC_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AVETEC_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 2 in AWAREV_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AWAREV_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 662 = O in AWASEY_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AWASEY_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 15 in AWIBAL_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AWIBAL_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 24 in AZIMIH_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = AZIMIH_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 42 = C in BAFCAP_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BAFCAP_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 69 in BAQWOI_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BAQWOI_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in BAXREY_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BAXREY_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 27 in BEVWAB_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BEVWAB_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 850 in BIBXIV_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BIBXIV_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with BIBXOB_freeONLY.cif\n",
      "┌ Warning: atom 1 = Ni in BIBXOB_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BIBXOB_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal BIWSEG_ion_b.cif has PM-3M space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BIWSEG_ion_b.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: hydrogen atom 10 in BONWIL_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BONWIL_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 52 in BOWJAA_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BOWJAA_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Rb in BUJKEW01_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BUJKEW01_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in BUXTOF_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = BUXTOF_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 16 = O in CAVSUP_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CAVSUP_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 330 = C in CAXTEC_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CAXTEC_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 47 = O in CAXWAB_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CAXWAB_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 4 in CEMYUQ_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CEMYUQ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in CETPIB02_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CETPIB02_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in CETPIB_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CETPIB_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 39 in CEXJOF_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CEXJOF_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 7 in CIZPOS_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CIZPOS_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 9 = H in CODMUF_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CODMUF_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 601 = O in COKRUR_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = COKRUR_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 71 in COTVIS_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = COTVIS_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 71 in COTVUE_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = COTVUE_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in CUGYOU_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CUGYOU_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 13 in CUGYUA_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CUGYUA_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 68 in CUTGEF_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = CUTGEF_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 155 in DAXJET01_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DAXJET01_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal DONNAW01_SL.cif has PNMA space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DONNAW01_SL.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: atom 285 = O in DORFUM_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DORFUM_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 49 = K in DOYSIT_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = DOYSIT_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 33 in ECIWOC_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ECIWOC_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with EDUVOO_freeONLY.cif\n",
      "┌ Warning: atom 1 = Zn in EDUVOO_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EDUVOO_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 20 in EHIHOU_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EHIHOU_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 21 = O in EKIDEH_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EKIDEH_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 75 = Cl in ELOFIU_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ELOFIU_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 211 = Na in ENAFOP_ion_b.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ENAFOP_ion_b.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 34 in ERUNOW_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ERUNOW_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 33 in EWUFAF_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EWUFAF_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 71 = H in EXEQII_SL.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EXEQII_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 31 in EXUHUC_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EXUHUC_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 61 in EZOFEF_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = EZOFEF_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 38 = O in FALPOY_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FALPOY_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 13 = C in FASVIH_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FASVIH_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 65 in FAVGER_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FAVGER_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 69 in FAVGIV_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FAVGIV_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 69 in FAVGOB_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FAVGOB_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 871 = Cl in FERGUG_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FERGUG_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 419 = Cl in FEVNIE_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FEVNIE_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 34 in FEWWUB_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FEWWUB_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 9 in FIMXUW_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FIMXUW_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in FOGFAK_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FOGFAK_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 39 in FOXNIQ_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FOXNIQ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with FUNCEX_freeONLY.cif\n",
      "┌ Warning: atom 1 = Zn in FUNCEX_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUNCEX_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 16 in FUTTIZ_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUTTIZ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 3 in FUVDEH06_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVDEH06_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVDEH07_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVDEH07_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVDEH08_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVDEH08_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVFUZ_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVFUZ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVGAG01_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVGAG01_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in FUVGAG_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = FUVGAG_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 595 in GEZRAG_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = GEZRAG_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Cl in GOJRED_manual.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = GOJRED_manual.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 13 in GULCAS_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = GULCAS_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 45 in HAFGUQ_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAFGUQ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with HAFTOZ_freeONLY.cif\n",
      "┌ Warning: atom 1 = Ni in HAFTOZ_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAFTOZ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with HAKVOH_freeONLY.cif\n",
      "┌ Warning: atom 73 = Fe in HAKVOH_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAKVOH_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 74 in HALVAU_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HALVAU_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 4 = O in HARGUC_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HARGUC_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 36 in HAWREE_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HAWREE_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 97 = H in HEMVEB_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HEMVEB_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 273 = Cl in HETZUC_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HETZUC_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 90 in HIFGIO_SL.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HIFGIO_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal HIHGEM_manual.cif has CCCM space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HIHGEM_manual.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: atom 41 = H in HIWLOQ_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HIWLOQ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in HURFUX_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HURFUX_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 54 in HURGAE_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HURGAE_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 2 in HUZLIY_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = HUZLIY_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 511 = Br in IBOWIH_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IBOWIH_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 351 = Li in ICITUK_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ICITUK_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 33 = Cl in ICORAV_ion_b.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ICORAV_ion_b.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 68 in IDORIE_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IDORIE_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 144 in IFENOY01_SL.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IFENOY01_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 591 = Cl in INEBOT_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = INEBOT_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in IRAJER_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IRAJER_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Bi in IRISAD01_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IRISAD01_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1 = Bi in IRISAD_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IRISAD_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 91 = H in ISUGIN_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = ISUGIN_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in IWOSUJ01_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IWOSUJ01_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 93 = H in IWOSUJ_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IWOSUJ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 47 in IWOTAQ_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IWOTAQ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 165 in IXEJOL_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IXEJOL_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 405 = Mg in IYAKAW_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IYAKAW_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 256 in IZERAI_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = IZERAI_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 57 in JEDKEJ_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = JEDKEJ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 682 in JOJKUQ_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = JOJKUQ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 327 = O in JUBXIP_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = JUBXIP_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 15 in KAKCAD_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KAKCAD_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 245 = Cl in KEBDIG_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KEBDIG_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 263 = Cl in KEHGAH_charged.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KEHGAH_charged.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 1313 = O in KOLTUC_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KOLTUC_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 40 in KUCDOD_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KUCDOD_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: carbon atom 136 in KUYPIF_freeONLY.cif is bonded to more than four atoms!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:167\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = KUYPIF_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 17 in LAPLEW01_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LAPLEW01_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 66 in LAVDOE_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LAVDOE_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 325 = S in LAWHOJ_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LAWHOJ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Info: Crystal LETQAE01_ion_b.cif has CMCA space group. I am converting it to P1 symmetry.\n",
      "│         To afrain from this, pass `convert_to_p1=false` to the `Crystal` constructor.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/crystal.jl:405\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LETQAE01_ion_b.cif\n",
      "└ @ Main In[30]:36\n",
      "┌ Warning: atom 59 = H in LETRAF_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LETRAF_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with LOJLAZ01_freeONLY.cif\n",
      "┌ Warning: atom 17 = Au in LOJLAZ01_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LOJLAZ01_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "Voronoi problems with LOJLAZ_freeONLY.cif\n",
      "┌ Warning: atom 17 = Au in LOJLAZ_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LOJLAZ_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 42 = O in LOMLUV_freeONLY.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LOMLUV_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 1 in LUYSOP_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LUYSOP_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 2 in LUYVAD_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = LUYVAD_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: atom 29 = H in MAFDII_SL.cif is not bonded to any other atom.\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:157\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAFDII_SL.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in MAXHOJ01_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAXHOJ01_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 6 in MAXHOJ02_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n",
      "┌ Warning: throwing out \n",
      "│   crystal.name = MAXHOJ02_freeONLY.cif\n",
      "└ @ Main In[30]:42\n",
      "┌ Warning: hydrogen atom 12 in MAXHOJ_freeONLY.cif is bonded to more than one atom!\n",
      "└ @ PorousMaterials /home/sturlusa/my_projects/PorousMaterials.jl/src/bonds.jl:162\n"
     ]
    }
   ],
   "source": [
    "for subset in [\"ASR\", \"FSR\"]\n",
    "    xtal_path = \"CoRE_v2_\" * subset\n",
    "    @eval PorousMaterials PATH_TO_CRYSTALS = $(Meta.quot(joinpath(pwd(), xtal_path)))\n",
    "    xtalnames = map(x -> replace(x, \".cif\" => \"\"), readdir(\"CoRE_v2_\" * subset))\n",
    "    isdir(\"deployment_graphs_\" * subset) ? nothing : mkdir(\"deployment_graphs_\" * subset)\n",
    "    \n",
    "    keep_xtal = [true for i = 1:length(xtalnames)]\n",
    "\n",
    "    for (i_xtal, xtalname) in enumerate(xtalnames)\n",
    "        crystal = Crystal(xtalname * \".cif\", include_zero_charges=true, check_overlap=false, check_neutrality=false)\n",
    "        strip_numbers_from_atom_labels!(crystal)\n",
    "        if ! all([atom_species in keys(ATOM_TO_INT) for atom_species in crystal.atoms.species])\n",
    "            keep_xtal[i_xtal] = false\n",
    "            continue\n",
    "        end\n",
    "\n",
    "        unique_atoms = unique(crystal.atoms.species)\n",
    "        if any([unique_atom in [:Hf, :Se, :Ir, :Pu, :Cs] for unique_atom in unique_atoms])\n",
    "            keep_xtal[i_xtal] = false\n",
    "            continue\n",
    "        end\n",
    "\n",
    "        try\n",
    "            bonds!(crystal, true)\n",
    "        catch e\n",
    "            if isa(e, PyCall.PyError)\n",
    "                remove_bonds!(crystal) # some of the bonds were probz formed\n",
    "                println(\"Voronoi problems with \" * crystal.name)\n",
    "                infer_bonds!(crystal, true) # infer bonds with old distance-based version\n",
    "            else\n",
    "                error(\"bond! error for \" * crystal.name)\n",
    "            end\n",
    "        end\n",
    "        if nv(crystal.bonds) != crystal.atoms.n\n",
    "            keep_xtal[i_xtal] = false\n",
    "            @warn \"throwing out \" crystal.name\n",
    "            continue\n",
    "        end\n",
    "\n",
    "        if ! PorousMaterials.bond_sanity_check(crystal)\n",
    "            keep_xtal[i_xtal] = false\n",
    "            @warn \"throwing out \" crystal.name\n",
    "            continue\n",
    "        end\n",
    "\n",
    "        x_ν = zeros(Int, crystal.atoms.n, length(ATOMS))\n",
    "        for (i, atom) in enumerate(crystal.atoms.species)\n",
    "            x_ν[i, ATOM_TO_INT[atom]] = 1\n",
    "        end\n",
    "        @assert sum(x_ν) == crystal.atoms.n\n",
    "        npzwrite(joinpath(\"deployment_graphs_\" * subset, xtalname * \"_node_features.npy\"), x_ν)\n",
    "\n",
    "        ###\n",
    "        #   edges\n",
    "        #   (a list and their feature = distance btwn atoms)\n",
    "        ###\n",
    "        edge_file = open(joinpath(\"deployment_graphs_\" * subset, xtalname * \".edge_info\"), \"w\")\n",
    "        @printf(edge_file, \"src,dst,r\\n\")\n",
    "        for ed in edges(crystal.bonds)\n",
    "            i = src(ed) # source\n",
    "            j = dst(ed) # destination\n",
    "            r = distance(crystal.atoms, crystal.box, i, j, true)\n",
    "            @printf(edge_file, \"%d,%d,%f\\n\", i - 1, j - 1, r)\n",
    "        end\n",
    "        close(edge_file)\n",
    "    end\n",
    "\n",
    "    writedlm(open(\"list_of_\" * subset * \"_deployment_crystals.txt\", \"w\"), xtalnames[keep_xtal])\n",
    "end"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "@webio": {
   "lastCommId": "9139a748b9784bc2ae13da7bf4f176a8",
   "lastKernelId": "006811bc-6b96-4273-ab0a-277da36697ea"
  },
  "kernelspec": {
   "display_name": "Julia 1.4.1",
   "language": "julia",
   "name": "julia-1.4"
  },
  "language_info": {
   "file_extension": ".jl",
   "mimetype": "application/julia",
   "name": "julia",
   "version": "1.4.1"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}