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mkrackmkrack
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Fix outdated database link (#950)
1 parent 40aa3fa commit 0b358b2

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62 files changed

+799
-30
lines changed

‎data/psp/hgh/fetch.sh‎

Lines changed: 12 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -1,33 +1,15 @@
11
#!/bin/bash
22

3-
ELEMENTS=(
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H He
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Li Be B C N O F Ne
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Na Mg Al Si P S Cl Ar
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K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
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Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
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Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
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Fr Ra Rf Db Sg Bh Hs Mt Ds Rg Cn Uut Fl Uup Lv Uus Uuo
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La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
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Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
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)
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URL="https://www.cp2k.org/static/potentials/cp2k/"
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for type in pade pbe; do
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for el in ${ELEMENTS[@]}; do
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for q in {1..30}; do
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if [ "$type" == "pade" ]; then
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NAME=$(echo "lda/$el-q$q.hgh" | tr 'A-Z' 'a-z')
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else
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NAME=$(echo "$type/$el-q$q.hgh" | tr 'A-Z' 'a-z')
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fi
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[ -f "$NAME" ] && continue
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if ! wget "$URL/$type/$el-q$q" -O "$NAME"; then
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rm -f "$NAME"
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fi
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sleep 1
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done
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done
3+
URL="https://raw.githubusercontent.com/cp2k/cp2k-data/master/potentials/Goedecker/cp2k"
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for xcf in pade pbe; do
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element=($(wget -nv ${URL}/GTH_POTENTIALS -O - | grep -i "${xcf}-q" | awk '{print $1}'))
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zpseudo=($(wget -nv ${URL}/GTH_POTENTIALS -O - | grep -i "${xcf}-q" | awk '{print $2}' | cut -d- -f3))
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for ((i=0; i < ${#element[@]}; i++)); do
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[[ ${zpseudo[i]} =~ [^q[:digit:]] ]] && continue
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ppname="${element[i]}-${zpseudo[i]}"
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remote="${xcf}/${ppname}"
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target=$(echo ${remote/pade/lda}.hgh | tr 'A-Z' 'a-z')
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wget -nv ${URL}/${remote} -O ${target}
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done
3315
done

‎data/psp/hgh/lda/ac-q11.hgh‎

Lines changed: 13 additions & 0 deletions
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Ac GTH-PADE-q11 GTH-LDA-q11
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4 6 1
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0.49000000 2 50.96215957 -5.77145929
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4
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0.42324630 3 -0.39699541 0.61809208 0.05360232
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-0.71076927 -0.13840059
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0.10985206
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0.40537372 3 6.14236235 -11.89294724 5.55391687
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23.31834951 -13.14296611
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9.34077583
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0.78496695 2 0.23832322 0.60098946
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-0.68145799
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0.33009159 1 -15.90234948

‎data/psp/hgh/lda/ac-q29.hgh‎

Lines changed: 13 additions & 0 deletions
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Ac GTH-PADE-q29 GTH-LDA-q29
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6 12 11
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0.24500000 2 168.81599390 -8.22316581
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4
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0.18210253 3 -5.02641077 37.09621463 -22.41074503
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-84.34208668 57.86429485
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-45.92836019
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0.18706012 3 -7.58310543 7.23264201 -4.95493973
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-16.80699642 11.72552751
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-8.33339469
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0.30674176 2 1.29796313 -1.76001284
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1.99566698
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0.23547253 1 0.12648685

‎data/psp/hgh/lda/am-q17.hgh‎

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Am GTH-PADE-q17 GTH-LDA-q17
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4 6 0 7
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0.46500000 2 46.56622033 -3.48413796
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4
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0.46689541 3 -2.07710333 1.25814233 0.55899394
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-0.71505106 -1.44331614
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1.14559667
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0.33352003 3 4.12938059 -5.47319205 2.48814303
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10.61834684 -5.88802107
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4.18464785
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0.65855719 2 0.41642559 0.43044271
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-0.48807616
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0.31113391 1 -17.29824454

‎data/psp/hgh/lda/am-q35.hgh‎

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Am GTH-PADE-q35 GTH-LDA-q35
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6 12 10 7
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0.23250000 2 169.46800700 -10.16239620
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4
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0.16891292 3 -3.40823892 45.64615298 -28.88701863
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-105.91366940 74.58596138
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-59.20077153
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0.16162046 3 -7.44866076 5.97256151 -5.14269235
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-15.62862854 12.16983131
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-8.64916376
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0.32413432 2 3.12075382 -3.96829791
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4.49962688
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0.22072229 1 -2.24956217

‎data/psp/hgh/lda/bk-q19.hgh‎

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Bk GTH-PADE-q19 GTH-LDA-q19
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4 6 0 9
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0.45500000 2 44.89407939 -2.82482879
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4
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0.44714913 3 -2.44455590 2.21662721 0.27998161
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-2.40626329 -0.72290942
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0.57379156
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0.32207789 3 3.74614356 0.77692877 -1.90239842
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-4.08647776 4.50189634
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-3.19952165
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0.62880944 2 0.43133739 0.40395712
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-0.45804431
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0.30365003 1 -17.79595077

‎data/psp/hgh/lda/bk-q37.hgh‎

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Bk GTH-PADE-q37 GTH-LDA-q37
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6 12 10 9
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0.22750000 2 169.60578390 -10.57061301
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4
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0.16676521 3 -2.25466711 43.75306294 -27.76419566
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-101.64342900 71.68684495
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-56.89966920
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0.15065592 3 -2.58919555 -2.79899500 -0.73991812
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2.07996473 1.75096584
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-1.24442074
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0.31397326 2 3.14997301 -3.81169176
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4.32205220
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0.20837218 1 -2.83493744

‎data/psp/hgh/lda/cf-q20.hgh‎

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Cf GTH-PADE-q20 GTH-LDA-q20
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4 6 0 10
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0.45000000 2 42.88887938 -2.10550607
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4
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0.45258320 3 -2.52472648 2.04323094 0.54105048
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-1.75778113 -1.39698632
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1.10882352
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0.39588597 3 0.26196681 1.83521038 -1.28746517
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-4.31488336 3.04669865
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-2.16530492
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0.61205655 2 0.44056582 0.36210195
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-0.41058502
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0.30214176 1 -17.66171245

‎data/psp/hgh/lda/cf-q38.hgh‎

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Cf GTH-PADE-q38 GTH-LDA-q38
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6 12 10 10
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0.22500000 2 169.95376700 -9.58336306
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4
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0.16592450 3 -5.44316982 47.46136328 -29.39576092
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-109.08456520 75.89952832
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-60.24338297
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0.14951098 3 -6.68670830 9.64518695 -7.69346039
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-24.22077733 18.20605018
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-12.93913657
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0.30749995 2 4.35423506 -5.54276313
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6.28490264
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0.21732723 1 -2.77660385

‎data/psp/hgh/lda/cm-q18.hgh‎

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Cm GTH-PADE-q18 GTH-LDA-q18
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4 6 1 7
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0.46000000 2 44.50621749 -2.77391345
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4
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0.45947256 3 -2.27933329 1.82258774 0.39023232
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-1.71823775 -1.00757551
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0.79973827
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0.39820886 3 1.17228839 0.66084531 -0.76589315
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-2.05701802 1.81243400
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-1.28810647
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0.66591913 2 0.24987082 0.50601659
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-0.57376888
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0.30864176 1 -17.27054370

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