From 59752c2999f73b0ecf2d2bac7c141dd223d83dad Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Sun, 4 Sep 2022 13:16:02 +0300 Subject: [PATCH] debugging thermodemo --- ipython/Demo/ARC thermo demo.ipynb | 439 ++++++++++++++++++++++++++--- 1 file changed, 393 insertions(+), 46 deletions(-) diff --git a/ipython/Demo/ARC thermo demo.ipynb b/ipython/Demo/ARC thermo demo.ipynb index c258d988eb..1f1dfd0592 100644 --- a/ipython/Demo/ARC thermo demo.ipynb +++ b/ipython/Demo/ARC thermo demo.ipynb @@ -32,7 +32,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "/home/kfir4444/psi4conda/envs/arc_env/lib/python3.7/site-packages/paramiko/transport.py:219: CryptographyDeprecationWarning: Blowfish has been deprecated\n", + "/home/kfir4444/psi4conda/envs/arc_env/lib//python3.7/site-packages/paramiko/transport.py:219: CryptographyDeprecationWarning: Blowfish has been deprecated\n", " \"class\": algorithms.Blowfish,\n" ] } @@ -99,7 +99,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 3, "metadata": { "scrolled": false }, @@ -108,10 +108,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "\n", - "Considering the following job types: ['conformers', 'opt', 'freq', 'sp', 'rotors', 'fine']\n", - "\n", - "ARC execution initiated on Wed Aug 31 14:14:10 2022\n", + "ARC execution initiated on Sun Sep 4 11:55:41 2022\n", "\n", "###############################################################\n", "# #\n", @@ -123,8 +120,8 @@ "###############################################################\n", "\n", "The current git HEAD for ARC is:\n", - " abacd939be49f1be30bc4fd43c5b36a7ef318c11\n", - " Mon Aug 29 20:35:51 2022 +0300\n", + " 8d2cec004100f17aaa81bbd6157758039e9641c7\n", + " Thu Sep 1 12:10:33 2022 +0300\n", " (running on the psi4_dev_new branch)\n", "\n", "The current git HEAD for RMG-Py is:\n", @@ -148,14 +145,19 @@ "\n", "Using the following levels of theory:\n", "\n", - "Conformers: (default) wb97xd/def2svp, software: gaussian (dft)\n", - "Geometry optimization: (default) wb97xd/def2tzvp, software: gaussian (dft)\n", - "Frequencies: (user-defined opt) wb97xd/def2tzvp, software: gaussian (dft)\n", - "Energy: (default) ccsd(t)-f12/cc-pvtz-f12, software: molpro (wavefunction)\n", - "Rotor scans: (user-defined opt) wb97xd/def2tzvp, software: gaussian (dft)\n", + "Conformers: b3lyp/cc-pvtz, software: psi4 (dft)\n", + "Geometry optimization: b3lyp/cc-pvtz, software: psi4 (dft)\n", + "Frequencies: b3lyp/cc-pvtz, software: psi4 (dft)\n", + "Energy: b3lyp/cc-pvtz, software: psi4 (dft)\n", + "Warning: Not performing rotor scans, since it was not requested by the user. This might compromise finding the best conformer, as dihedral angles won't be corrected. Also, the calculated thermodynamic properties and rate coefficients will be less accurate.\n", "Warning: Not running IRC computations, since it was not requested by the user.\n", "\n", "\n", + "Warning: Not using a fine DFT grid for geometry optimization jobs\n", + "\n", + "\n", + "\n", + "\n", "Considering species: OH\n" ] }, @@ -245,61 +247,406 @@ "\n", "\n", "Starting (non-TS) species conformational analysis...\n", + "\n", + "Running incore job conformer0 (a447) using psi4 for OH\n", + "Running incore job conformer1 (a448) using psi4 for OH\n", + "Generating conformers for methylamine\n", + "Species methylamine has 2 heavy atoms and 1 torsions. Using 75 random conformers.\n" + ] + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Hypothetical number of conformer combinations for methylamine: 1\n", + "Lowest force field conformer for methylamine:\n", + "C -0.57422867 -0.01669771 0.01229213\n", + "N 0.82084044 0.08279104 -0.37769346\n", + "H -1.05737005 -0.84067772 -0.52007494\n", + "H -1.10211468 0.90879867 -0.23383011\n", + "H -0.66133128 -0.19490562 1.08785111\n", + "H 0.88047852 0.26966160 -1.37780789\n", + "H 1.27889520 -0.81548722 -0.22940984\n", "\n" ] }, { - "ename": "KeyError", - "evalue": "None", + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Only one conformer is available for species methylamine, using it as initial xyz.\n", + "The only conformer for species methylamine was found to be isomorphic with the 2D graph representation CN\n", + "\n", + "Running incore job opt_a449 using psi4 for methylamine\n", + "Generating conformers for propene\n", + "Species propene has 3 heavy atoms and 1 torsions. Using 75 random conformers.\n" + ] + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Hypothetical number of conformer combinations for propene: 1\n", + "Lowest force field conformer for propene:\n", + "C 1.12541274 -0.30178448 -0.75102912\n", + "C 0.28418580 0.46953740 -0.05160327\n", + "C -0.97653206 -0.02286113 0.57965576\n", + "H 2.02834113 0.11473659 -1.18698379\n", + "H 0.93638806 -1.35960766 -0.90528070\n", + "H 0.51523668 1.52472080 0.07678566\n", + "H -0.94263634 0.14532241 1.66036931\n", + "H -1.08784013 -1.09675803 0.40152036\n", + "H -1.86239117 0.48297658 0.18273687\n", + "\n" + ] + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Only one conformer is available for species propene, using it as initial xyz.\n", + "The only conformer for species propene was found to be isomorphic with the 2D graph representation C=CC\n", + "\n", + "Running incore job opt_a451 using psi4 for propene\n", + "Generating conformers for hydrazine\n", + "Species hydrazine has 2 heavy atoms and 1 torsions. Using 75 random conformers.\n" + ] + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Hypothetical number of conformer combinations for hydrazine: 5\n", + "Lowest force field conformer for hydrazine:\n", + "N -0.66155503 -0.06221550 -0.27970796\n", + "N 0.66268200 0.01399364 0.28358234\n", + "H -1.21902191 0.75887299 -0.01910485\n", + "H -1.18128002 -0.85616698 0.11067217\n", + "H 1.18240629 0.80794665 -0.10679560\n", + "H 1.22014947 -0.80709360 0.02297653\n", + "\n" + ] + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Running incore job conformer0 (a453) using psi4 for hydrazine\n", + "Running incore job conformer1 (a455) using psi4 for hydrazine\n", + "Running incore job conformer2 (a457) using psi4 for hydrazine\n", + "Generating conformers for vinoxy\n", + "Species vinoxy has 3 heavy atoms and 1 torsions. Using 75 random conformers.\n" + ] + }, + { + "data": { + "image/png": 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pFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknqx/ppumOTuwJ7AI4CtgGXAJcAZwNeBr1bVitkopCRJkqTJN/aTjyS7JTkW+AXwPuBRwO2AFcDdgRcBXwR+neSNSTaZxfJKkiRJmlBjBR9JjgS+AiwH9gXuVFV3qaqdquoRVXVvYFNgJ+DDwLOBXyR53CyXW5IkSdKEGbfZ1VXAvarql9NlqKobgVOBU5McAvwVrVmWJEmSpHXYWMFHVT1nzPw3Af8xVokkSZIkLUqOdiVJkiSpF2s02lWSDYAbuycbU2n3B7YHzqqqU2epfJIkSZIWiXE7nC9JcihwNXBNkjd16e8FfgB8Fvh+kk8n8amKJEmSpD8Y98nHi4DnAZ+jzenxiiQFvAB4DfBd4DHdz98CPjh7RZUkSZI0ycYNPg4A3ldVBwEk+RbwSeCdVfXOLs/xSbagjXJl8CFJkiQJGL/D+TbA0QO/f7nbx9eH8h0D7LAW5ZIkSZK0yIwbfKxPm2BwylXd62VD+a4ANlzDMkmSJElahMYNPi4E7jr1Szeh4GuAXw/l2wq4dO2KJkmSJGkxGTf4+BGw22BCVb2jqi4ayrcr8JO1KJckSZKkRWbcDucvB247g3wXAl8avziSJEmSFquxgo+qGm5eNV2+Q9aoNJIkSZIWLScClCRJktQLgw9JkiRJvTD4kCRJktQLgw9JkiRJvTD4kCRJktQLgw9JkiRJvZiT4CPJrkm2n4t9S5IkSZpMc/Xk43jgjCSfMQiRJEmSBOPPcD5Tb6TNhL4r8CNg2RwdR5IkSdKEmJPgY3CG8yQbz8UxJEmSJE2WOe9wXlVXzfUxJEmSJC18jnYlSZIkqRdjBx9J7p3k0CTHJPnnJFuNyPOAJL+cnSJKkiRJWgzGCj6SbAd8B9gP2B54JXBakqcMZb0NcLdZKaEkSZKkRWHcJx+HAOcDW1fVtrQA5IfAEUn2nd2iSZIkSVpMxg0+HgG8pap+C1BVvwQeB3wa+ESS58xy+SRJkiQtEuMOtXsn2pOPP6iqG4H9kqwEPpZkfeD0WSqfJEmSpEVi3ODjAmAb4FvDK6rqgCQAhwIfX/uiSZIkSVpMxg0+vgfsDfzHqJVdAFLAAUCtXdEkSYvWddfBihWwwQawbNl8l0aS1JNxg4//Bl6d5I5VdcmoDFX1vCTXAcMjYEmS1mU33gi/+hX8/Odw3nmwciWsvz7c7W6w/faw9dawZMl8l1KSNIfGCj6q6kjgyBnkexnwsjUtlCRpkbn+evjGN+C00+Cii2CTTWDpUli+HM4+u6Xf976w226w4YbzXVpJ0hwZ98mHJEnjufHGFnicfDJstBHc737ticeUlSvhggvgpJPa749/vE9AJGmRMvgYQ96QW6XVwXZtkaRVOuec9mRjo43gbndj38Ofeassn97nU3DuufCTn8A97gHbbtt/OSVpQkzyNem483yss0ZV8qrSJUmdM89sTa222mpk4AG09K22gosvbn1CJEkjTfo1qcGHJGnuXHdd61y+ySa3bGo1yvrrw8Ybtycg113XT/kkSb0y+JAkzZ0VK1qfjqVLZ5Z/6dKWf8WKuS2XJGleGHxIkubOBhu0JxrLl88s//LlLf8GG8xtuSRJ88LgQ5I0d5Ytg7veFa68sj3RWJWVK+Gqq9q8H048KEmL0pwEH0luSvLrJC9KsihG1JpuBIFJGVlAkubNPe8JW24JF1zQRrUa4dP7fKoNt7vFFm3CQUnSSJN+TTpXgcEJwG2B9wKvAraZo+P0alIqVZIWlK23bhMInnQSnHsun97rE7ee5+Pcc+Haa2GXXVp+SdK0JvmadE6Cj6raDSDJ7YBd5+IYkqQJsWRJm7kc2jweP/7xLWc4v+qq9sRjl11aPicYlKRFa06bRFXV1cDRc3kMSdIE2HDDNnP5Pe7R5vE499z2xGPTTeHBD25Nrbbe2sBDkha5RdEfQ5I0AZYsaTOXb7ttm8djxYo2qpWdyyVpnTFXHc53TfL1udi3JGkRWLasNb0y8JCkdcpcDbW7BfDoOdq3JEmSpAk0VrOrJHedYdYt1qAskiRJkhaxcft8nANM7thekiRJkubNuMHHcuBEVj+C1f2AZ69RiSRJkiQtSuMGH6cBV1TVv64qU5J9MPiQJEmSNGDcDuenAg+cYd6MuW9JkiRJi9i4Tz4OA86fQb5vAruPXRpJkiRJi9ZYwUdVnUjr87G6fJfQAhBJkiRJAuZung9JkiRJugWDD0mSJEm9MPiQJEmS1AuDD0mSJEm9MPiQJEmS1AuDD0mSJEm9MPiQJEmS1Is5CT6SfD3JfyXZYS72L0mSJGnyzNWTj92AZwI/TvKfc3QMSZIkSRNkToKPqloP2Bj4M+C3c3EMSZIkSZNl/bnacVVdAxzdLZIkSZLWcbP65CPJJknsxC5JkiTpVmYtUEiyKXA58MjZ2qckSZKkxWOsZldJnraK1RsBAR6d5I4AVXXEWpRNkiRJ0iIybp+P/wGKFmSMUsAbBn5esoblkiRJkrTIjBt8XA5cC7wGOH9o3cbAF4BXAD9a65JJkiRJWlTGDT7uDXwQ+ADwj1X1gakVXZ8PgB9W1QmzVD5JkiRJi8RYHc6r6qKqejrwXOB1Sb6d5N5zUzRJkiRJi8kajXZVVYcDOwDnAKcmOQRYOnvFkiRJkrTYrPFQu1V1eVU9G9gHOAA4hdbJXJIkSZJuZa3n+aiqLwE7AscAJwBXrO0+JUmSJC0+43Y4H6mqrgQOnI19SZIkSVqcZm2Gc0mSJElalbGCjySnJXnqGPnvnOS9Sf5h/KJJkiRJWkzGbXb1OeATSS4HPgkcD/wAuKSqKskyYFvgYcBewBOB7wEfmrUSS5IkSZpIYwUfVfXGJB+hzWL+PODVtBGuKskKbh5uN8C3gGdU1RGzV1xJkiRJk2rsDudV9Vvg1UleBzwUeDjwx8Ay4BLgZ8DxVfXr2SyoJEmSpMm2xqNdVdUK4NvdIkmSJEmr5GhXkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpFwYfkiRJknph8CFJkiSpF+vPdwHGtBTgrLPOmu9ySJIkSeu8gevypTPJn6qau9LMsiR/Bhw13+WQJEmSdAt7VdUXVpdp0oKPTYFHA+cDy+epGNvSAqC9gLPnqQxaO9bh5LMOJ591ONmsv8lnHU6+hVKHS4G7AN+sqt+vLvNENbvq3tBqI6q5lGTqx7Or6vT5LIvWjHU4+azDyWcdTjbrb/JZh5NvgdXhqTPNaIdzSZIkSb0w+JAkSZLUC4MPSZIkSb0w+BjfxcAbuldNJutw8lmHk886nGzW3+SzDiffRNbhRI12JUmSJGly+eRDkiRJUi8MPiRJkiT1wuBDkiRJUi8MPiRJkiT1wuBDkiRJUi8MPmYoye2SvDvJb5Jcn+SHSZ4x3+XS9JI8MsnRSS5Pcl2SXyR5/VCeByU5LsnVSa5IckSSbearzOuiJBsneWeSryS5OEklOWQoz5Ikf5Pk2CS/TnJtkp8meXuS20+z35cl+VmSG5L8KsnBSTbo4z2ta2ZSh12+JHl+kv9LcmWSS5N8M8mTp9mvddiDJI9J8rHuXF+T5IIkRyXZaRXbJMkJXV2/f5o81l8PkjwgyZeSnNd9112W5OQkzx6Rd8bfedZff8asww2678OfdHmvSHJSkl1G5F2QdWjwMXNHAPvRxlN+EvA94NNJnjmvpdJIXb18E/g98BxgT+AdQAby3As4HlgK/AXwXGB74FtJtui5yOuyzYEXALcBPj9NnmXAIcC5wCto9fmRbrsTkywbzJzktcB7aJ/bJwIfBP4R+MBsF17AzOoQ2v/PQ4HvAvsA+wM3AF9M8rTBjNZhr14MbE0733sCBwFbAqckecw027wU2G66HVp/vbo9cD7t/O5J+847B/jPJK+byjTOd57117vbM7M6XAIcCfwT8Gna9eizgGOB2w7ucEHXYVW5rGah/SEUsO9Q+leAC4Al811Gl1vUy1bA1cAHV5Pvc7SJeTYZSLsbsBx4x3y/j3VloQWEU3MO3bH7rB0ylGcJsPmIbZ/e5X/2QNrmwHXAh4fy/iNwE7DDfL/nxbbMpA67db8GvjWUtiFwBXCUdThv9bfliLTbAb8DjhuxbmvgKuCpXV2/f2i99bcAFuAU4LyB32f0nWf9LZxlRB2+ArgReNhqtlvQdeiTj5l5Ku1i9r+H0j8O/DHw0N5LpFV5Hu0OwDumy5BkfeApwOFVdeVUelWdC3yDVufqQXVWk+fGqrp0xKrvdq93GUjbg3ZB+/GhvB+nXSTvvYZF1TRmUoedFbSnkYPbXg9MLVOswx5V1UUj0q4GzuCWn60phwJfraojp9ml9bcwXAKshLG/86y/heMPddg5CDihqk5ZzXYLug4NPmbmPsBPq2rlUPqPB9Zr4dgVuAy4V1rfnJVJLkryoSSbdHm2pTXl+fGI7X8MbJdkw57KqzU31STk9IG0qc/jTwYzVtVvaf/I/bzOn/cAeyQ5IMkdktw5ybuATYH3DuSzDudZkk2BB3HLzxZJngc8BDhwFZtbf/M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+ "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Hypothetical number of conformer combinations for vinoxy: 1\n", + "Lowest force field conformer for vinoxy:\n", + "C -0.68324480 -0.04685539 -0.10883672\n", + "C 0.63642204 0.05717653 0.10011041\n", + "O 1.50082619 -0.82476680 0.32598015\n", + "H -1.27691852 0.84199331 -0.29048852\n", + "H -1.17606821 -1.00974165 -0.10030145\n", + "H 0.99232452 1.08896899 0.06242974\n", + "\n" + ] + }, + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Only one conformer is available for species vinoxy, using it as initial xyz.\n", + "The only conformer for species vinoxy was found to be isomorphic with the 2D graph representation C=C[O]\n", + "\n", + "Running incore job opt_a459 using psi4 for vinoxy\n", + " Ending job conformer0 for OH (run time: 0:00:00)\n", + " Ending job opt_a449 for methylamine (run time: 0:00:30)\n" + ] + }, + { + "ename": "InputError", + "evalue": "Could not find file /home/kfir4444/code/ARC/Projects/ArcThermoDemo/calcs/Species/methylamine/opt_a449/output.out", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mKeyError\u001b[0m Traceback (most recent call last)", - "\u001b[0;32m/tmp/ipykernel_21601/3187178041.py\u001b[0m in 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\u001b[0mdont_gen_confs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdont_gen_confs\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 582\u001b[0m \u001b[0mtrsh_ess_jobs\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtrsh_ess_jobs\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 583\u001b[0;31m \u001b[0mfine_only\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfine_only\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 584\u001b[0m )\n\u001b[1;32m 585\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", "\u001b[0;32m~/code/ARC/arc/scheduler.py\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, project, ess_settings, species_list, project_directory, composite_method, conformer_level, opt_level, freq_level, sp_level, scan_level, ts_guess_level, irc_level, orbitals_level, adaptive_levels, rmg_database, job_types, rxn_list, bath_gas, restart_dict, max_job_time, allow_nonisomorphic_2d, memory, testing, dont_gen_confs, n_confs, e_confs, fine_only, trsh_ess_jobs, kinetics_adapter, freq_scale_factor)\u001b[0m\n\u001b[1;32m 479\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtimer\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;32mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 480\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtesting\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 481\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mschedule_jobs\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 482\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 483\u001b[0m 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{job.job_name}'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 2186\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mjob_status\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;36m1\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'status'\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0;34m'done'\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 2187\u001b[0;31m \u001b[0mopt_xyz\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mparser\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mparse_xyz_from_file\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mpath\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mlocal_path_to_xyz\u001b[0m \u001b[0;32mor\u001b[0m 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\u001b[0;36mparse_xyz_from_file\u001b[0;34m(path)\u001b[0m\n\u001b[1;32m 735\u001b[0m \"\"\"\n\u001b[1;32m 736\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mos\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpath\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0misfile\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mpath\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 737\u001b[0;31m \u001b[0;32mraise\u001b[0m \u001b[0mInputError\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34mf'Could not find file {path}'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 738\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mpath\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mendswith\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'.yml'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 739\u001b[0m \u001b[0mcontent\u001b[0m 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False,\n", + " 'sp': True, 'rotors': False, 'irc': False}\n", "\n", "arc0 = arc.ARC(project='ArcThermoDemo',\n", " species=species,\n", " ess_settings=ess_settings,\n", + " conformer_level = {\"method\" : \"b3lyp\",\n", + " \"basis\" : \"cc-pVTZ\",\n", + " \"software\" : \"psi4\",},\n", + " opt_level = {\"method\" : \"b3lyp\",\n", + " \"basis\" : \"cc-pVTZ\",\n", + " \"software\" : \"psi4\",},\n", + " sp_level = {\"method\" : \"b3lyp\",\n", + " \"basis\" : \"cc-pVTZ\",\n", + " \"software\" : \"psi4\",},\n", + " freq_level = {\"method\" : \"b3lyp\",\n", + " \"basis\" : \"cc-pVTZ\",\n", + " \"software\" : \"psi4\",},\n", " job_types=job_types,\n", " freq_scale_factor=1.0,\n", " bac_type=None,\n", - " arkane_level_of_theory ='B3LYP/6-31G(d,p)',\n", + " arkane_level_of_theory ='CBS-QB3',\n", " )\n", "\n", "arc0.execute()"