Commit 25e8cdf5 authored by Luigi's avatar Luigi

Comment out one line

parent 9a154f03
......@@ -1953,109 +1953,9 @@
},
{
"cell_type": "code",
"execution_count": 24,
"execution_count": null,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"/home/sbailo/anaconda3/envs/sisso/lib/python3.8/site-packages/sklearn/svm/_base.py:946: ConvergenceWarning: Liblinear failed to converge, increase the number of iterations.\n",
" warnings.warn(\"Liblinear failed to converge, increase \"\n",
"/home/sbailo/anaconda3/envs/sisso/lib/python3.8/site-packages/sklearn/svm/_base.py:946: ConvergenceWarning: Liblinear failed to converge, increase the number of iterations.\n",
" warnings.warn(\"Liblinear failed to converge, increase \"\n",
"/home/sbailo/anaconda3/envs/sisso/lib/python3.8/site-packages/sklearn/svm/_base.py:946: ConvergenceWarning: Liblinear failed to converge, increase the number of iterations.\n",
" warnings.warn(\"Liblinear failed to converge, increase \"\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"LiTiO3 could not be charge-balanced...\n",
"Li2TiMnO6 classified as nonperovskite (tau = 5.07; P = 0.19)\n",
"Li2TiAlO6 could not be charge-balanced...\n",
"Li2MnTiO6 classified as nonperovskite (tau = 5.07; P = 0.19)\n",
"LiMnO3 classified as nonperovskite (tau = 5.96; P = 0.06)\n",
"Li2MnAlO6 classified as nonperovskite (tau = 4.82; P = 0.26)\n",
"Li2AlTiO6 could not be charge-balanced...\n",
"Li2AlMnO6 classified as nonperovskite (tau = 4.82; P = 0.26)\n",
"LiAlO3 could not be charge-balanced...\n",
"LiSrTi2O6 could not be charge-balanced...\n",
"LiSrTiMnO6 classified as nonperovskite (tau = 4.83; P = 0.26)\n",
"LiSrTiAlO6 could not be charge-balanced...\n",
"LiSrMnTiO6 classified as nonperovskite (tau = 4.83; P = 0.26)\n",
"LiSrMn2O6 could not be charge-balanced...\n",
"LiSrMnAlO6 classified as nonperovskite (tau = 5.39; P = 0.12)\n",
"LiSrAlTiO6 could not be charge-balanced...\n",
"LiSrAlMnO6 classified as nonperovskite (tau = 5.39; P = 0.12)\n",
"LiSrAl2O6 could not be charge-balanced...\n",
"LiLaTi2O6 classified as nonperovskite (tau = 4.26; P = 0.49)\n",
"LiLaTiMnO6 classified as nonperovskite (tau = 4.23; P = 0.51)\n",
"LiLaTiAlO6 could not be charge-balanced...\n",
"LiLaMnTiO6 classified as nonperovskite (tau = 4.23; P = 0.51)\n",
"LiLaMn2O6 classified as nonperovskite (tau = 4.26; P = 0.50)\n",
"LiLaMnAlO6 classified as nonperovskite (tau = 4.68; P = 0.31)\n",
"LiLaAlTiO6 could not be charge-balanced...\n",
"LiLaAlMnO6 classified as nonperovskite (tau = 4.68; P = 0.31)\n",
"LiLaAl2O6 could not be charge-balanced...\n",
"SrLiTi2O6 could not be charge-balanced...\n",
"SrLiTiMnO6 classified as nonperovskite (tau = 4.83; P = 0.26)\n",
"SrLiTiAlO6 could not be charge-balanced...\n",
"SrLiMnTiO6 classified as nonperovskite (tau = 4.83; P = 0.26)\n",
"SrLiMn2O6 could not be charge-balanced...\n",
"SrLiMnAlO6 classified as nonperovskite (tau = 5.39; P = 0.12)\n",
"SrLiAlTiO6 could not be charge-balanced...\n",
"SrLiAlMnO6 classified as nonperovskite (tau = 5.39; P = 0.12)\n",
"SrLiAl2O6 could not be charge-balanced...\n",
"SrTiO3 classified as perovskite (tau = 3.80; P = 0.70)\n",
"Sr2TiMnO6 classified as perovskite (tau = 3.92; P = 0.66)\n",
"Sr2TiAlO6 could not be charge-balanced...\n",
"Sr2MnTiO6 classified as perovskite (tau = 3.92; P = 0.66)\n",
"SrMnO3 classified as perovskite (tau = 4.08; P = 0.58)\n",
"Sr2MnAlO6 classified as nonperovskite (tau = 4.77; P = 0.28)\n",
"Sr2AlTiO6 could not be charge-balanced...\n",
"Sr2AlMnO6 classified as nonperovskite (tau = 4.77; P = 0.28)\n",
"SrAlO3 could not be charge-balanced...\n",
"SrLaTi2O6 could not be charge-balanced...\n",
"SrLaTiMnO6 classified as perovskite (tau = 2.93; P = 0.92)\n",
"SrLaTiAlO6 classified as perovskite (tau = 3.04; P = 0.91)\n",
"SrLaMnTiO6 classified as perovskite (tau = 2.93; P = 0.92)\n",
"SrLaMn2O6 could not be charge-balanced...\n",
"SrLaMnAlO6 classified as perovskite (tau = 3.18; P = 0.88)\n",
"SrLaAlTiO6 classified as perovskite (tau = 3.04; P = 0.91)\n",
"SrLaAlMnO6 classified as perovskite (tau = 3.18; P = 0.88)\n",
"SrLaAl2O6 could not be charge-balanced...\n",
"LaLiTi2O6 classified as nonperovskite (tau = 4.26; P = 0.49)\n",
"LaLiTiMnO6 classified as nonperovskite (tau = 4.23; P = 0.51)\n",
"LaLiTiAlO6 could not be charge-balanced...\n",
"LaLiMnTiO6 classified as nonperovskite (tau = 4.23; P = 0.51)\n",
"LaLiMn2O6 classified as nonperovskite (tau = 4.26; P = 0.50)\n",
"LaLiMnAlO6 classified as nonperovskite (tau = 4.68; P = 0.31)\n",
"LaLiAlTiO6 could not be charge-balanced...\n",
"LaLiAlMnO6 classified as nonperovskite (tau = 4.68; P = 0.31)\n",
"LaLiAl2O6 could not be charge-balanced...\n",
"LaSrTi2O6 could not be charge-balanced...\n",
"LaSrTiMnO6 classified as perovskite (tau = 2.93; P = 0.92)\n",
"LaSrTiAlO6 classified as perovskite (tau = 3.04; P = 0.91)\n",
"LaSrMnTiO6 classified as perovskite (tau = 2.93; P = 0.92)\n",
"LaSrMn2O6 could not be charge-balanced...\n",
"LaSrMnAlO6 classified as perovskite (tau = 3.18; P = 0.88)\n",
"LaSrAlTiO6 classified as perovskite (tau = 3.04; P = 0.91)\n",
"LaSrAlMnO6 classified as perovskite (tau = 3.18; P = 0.88)\n",
"LaSrAl2O6 could not be charge-balanced...\n",
"LaTiO3 classified as perovskite (tau = 1.69; P = 0.99)\n",
"La2TiMnO6 classified as perovskite (tau = 1.67; P = 0.99)\n",
"La2TiAlO6 classified as perovskite (tau = 1.64; P = 0.99)\n",
"La2MnTiO6 classified as perovskite (tau = 1.67; P = 0.99)\n",
"LaMnO3 classified as perovskite (tau = 1.65; P = 0.99)\n",
"La2MnAlO6 classified as perovskite (tau = 1.65; P = 0.99)\n",
"La2AlTiO6 classified as perovskite (tau = 1.64; P = 0.99)\n",
"La2AlMnO6 classified as perovskite (tau = 1.65; P = 0.99)\n",
"LaAlO3 classified as perovskite (tau = 1.79; P = 0.99)\n"
]
}
],
"outputs": [],
"source": [
"# if single, assign A/B and classify; if double, use given A/B and classify\n",
"\n",
......@@ -2066,7 +1966,7 @@
" 'tau', 'tau_pred']\n",
"\n",
"results = {}\n",
"clf = PredictABX3('').calibrate_tau\n",
"# clf = PredictABX3('').calibrate_tau\n",
"for candidate in candidates:\n",
" tmp_dict = candidates[candidate]\n",
" A1 = tmp_dict['A1']\n",
......@@ -2086,13 +1986,6 @@
" else:\n",
" print('%s could not be charge-balanced...' % candidate)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
......
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