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Merge pull request #6 from limonene51/v1.2.2_release
Release for v1.2.2
2 parents 81e8af6 + 561f11b commit 9f3c330

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‎docs/poetry.lock

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‎tutorials/en/1_1_welcome.ipynb

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‎tutorials/en/1_2_atomistic_simulation_intro.ipynb

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" Step Time Energy fmax\n",
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"BFGS: 0 01:47:51 -57.136946 0.0206\n",
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" Step Time Energy fmax\n",
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"BFGS: 0 06:22:44 -57.074789 0.015096\n",
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"Dyn step: 0, energy: -1517.819\n",
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"[Parallel(n_jobs=16)]: Using backend ThreadingBackend with 16 concurrent workers.\n",
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‎tutorials/en/1_3_ase_basic.ipynb

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‎tutorials/en/1_5_ase_calculator.ipynb

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"text": [
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"Total Energy : -3.853510 eV\n",
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"Total Energy : -3.808640 eV\n",
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"Kinetic Energy : 0.009921 eV\n",
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"Potential Energy : -3.863431 eV\n"
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"Potential Energy : -3.818561 eV\n"
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"output_type": "stream",
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"text": [
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"E_pot -2.2e+01 eV\n",
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"charges [ 3.9643837e-08 4.6361539e-08 -3.9290802e-09 -8.2076319e-08] C\n",
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"forces [[ 1.40969295e-07 -9.84009146e-07 -6.92488049e-07]\n",
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" [-4.10598609e-07 2.30313659e-07 4.85817902e-07]\n",
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" [ 3.25740651e-07 1.38352914e-07 1.25854928e-06]\n",
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" [-5.61113370e-08 6.15342574e-07 -1.05187913e-06]] eV/A\n",
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"stress [-5.88080354e-02 -5.88080333e-02 -5.88080171e-02 -7.95536639e-09\n",
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" 1.62605977e-08 -1.87038475e-08] eV/A^2\n"
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"charges [ 1.56390826e-07 4.79747513e-08 1.49468789e-07 -3.53834395e-07] C\n",
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"forces [[ 1.21045008e-06 -1.28531060e-07 1.16374716e-06]\n",
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" [-8.99028036e-07 9.10295516e-07 -7.65895014e-07]\n",
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" [ 8.04090586e-07 -1.76741016e-06 1.52298933e-06]\n",
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" [-1.11551263e-06 9.85645703e-07 -1.92084147e-06]] eV/A\n",
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"stress [-5.98167504e-02 -5.98167416e-02 -5.98167977e-02 9.46340221e-09\n",
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" -2.35475377e-08 -5.36077254e-09] eV/A^2\n"
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"CPU times: user 3.05 ms, sys: 337 µs, total: 3.38 ms\n",
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"Wall time: 48.6 ms\n",
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"CPU times: user 352 µs, sys: 39 µs, total: 391 µs\n",
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"Wall time: 395 µs\n"
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"CPU times: user 3.06 ms, sys: 0 ns, total: 3.06 ms\n",
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"Wall time: 94 ms\n",
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"CPU times: user 375 µs, sys: 61 µs, total: 436 µs\n",
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"Wall time: 383 µs\n"
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"----- 1st calc -----\n",
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"CPU times: user 4.12 ms, sys: 0 ns, total: 4.12 ms\n",
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"Wall time: 47.4 ms\n",
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"After 1st calc : {'energy': -21.749338573241698, 'forces': array([[-3.52587698e-07, -3.67407246e-07, -6.28612478e-07],\n",
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" [ 3.12991254e-07, -6.24721146e-07, -6.07309746e-07],\n",
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" [-7.87068084e-07, 3.29968240e-07, 1.17355387e-06],\n",
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" [ 8.26664527e-07, 6.62160152e-07, 6.23683523e-08]]), 'charges': array([ 2.5585669e-08, 3.7438472e-08, 9.1334904e-08, -1.5435910e-07],\n",
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" dtype=float32), 'free_energy': -21.749338573241698, 'stress': array([-5.88080908e-02, -5.88081207e-02, -5.88080733e-02, -3.52897701e-08,\n",
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" -7.21264163e-09, -9.03543418e-09])}\n",
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"CPU times: user 3.16 ms, sys: 285 µs, total: 3.44 ms\n",
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"Wall time: 90.3 ms\n",
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"After 1st calc : {'energy': -21.712707825955075, 'forces': array([[-1.78798193e-07, 8.57089841e-08, -9.71775560e-07],\n",
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" [-3.81674838e-07, 2.40788247e-07, 4.98792271e-07],\n",
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" [ 9.00971539e-07, -2.72842101e-07, 1.12511234e-06],\n",
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" [-3.40498508e-07, -5.36551305e-08, -6.52129048e-07]]), 'charges': array([-2.17493621e-07, -2.45786026e-07, -9.83995818e-09, 4.73119684e-07]), 'calc_stats': {'elapsed_usec_infer': 36693, 'elapsed_usec': 83022, 'elapsed_usec_preprocess': 3930, 'n_neighbors': 400}, 'free_energy': -21.712707825955075, 'stress': array([-5.98166255e-02, -5.98166500e-02, -5.98166300e-02, 4.26570321e-08,\n",
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" -4.45518682e-08, 3.79886465e-08])}\n",
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"After reset : {}\n",
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"----- 2nd calc -----\n",
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"CPU times: user 3.78 ms, sys: 0 ns, total: 3.78 ms\n",
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"Wall time: 47.2 ms\n",
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"After 2nd calc : {'energy': -21.74933875483777, 'forces': array([[-1.75533801e-07, -7.07352070e-08, -1.31710982e-07],\n",
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" [ 3.94759559e-07, -1.04306302e-06, 7.94492340e-07],\n",
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" [-2.85749367e-07, 3.94858442e-07, 9.49207189e-08],\n",
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" [ 6.65236078e-08, 7.18939785e-07, -7.57702077e-07]]), 'charges': array([-3.10214290e-08, 3.39031700e-08, 1.06610344e-07, -1.09492071e-07],\n",
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" dtype=float32), 'free_energy': -21.74933875483777, 'stress': array([-5.88080508e-02, -5.88080022e-02, -5.88080224e-02, -5.20240851e-09,\n",
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" 6.77284397e-09, -7.30662162e-09])}\n"
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"CPU times: user 1.66 ms, sys: 0 ns, total: 1.66 ms\n",
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"Wall time: 57.7 ms\n",
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"After 2nd calc : {'energy': -21.712705946017945, 'forces': array([[ 9.52835494e-08, 9.18911048e-07, -3.93850900e-07],\n",
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" [-7.98279949e-07, -4.07897529e-07, 1.47059723e-06],\n",
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" [-3.51072639e-07, -3.76604209e-07, 3.40857921e-07],\n",
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" [ 1.05406904e-06, -1.34409311e-07, -1.41760425e-06]]), 'charges': array([-2.72528879e-08, -3.71969477e-08, -1.25965400e-07, 1.90415335e-07]), 'calc_stats': {'n_neighbors': 400, 'elapsed_usec_infer': 46355, 'elapsed_usec': 51052, 'elapsed_usec_preprocess': 3135}, 'free_energy': -21.712705946017945, 'stress': array([-5.98171226e-02, -5.98171468e-02, -5.98171011e-02, 1.97083025e-08,\n",
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" -1.43127693e-08, 1.31512884e-08])}\n"
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"text": [
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"CPU times: user 2.69 ms, sys: 281 µs, total: 2.97 ms\n",
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"Wall time: 40.9 ms\n",
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"CPU times: user 0 ns, sys: 3.48 ms, total: 3.48 ms\n",
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"Wall time: 40.3 ms\n",
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"E_pot1 -4.49 eV\n",
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"E_pot2 -0.34 eV\n"
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"CPU times: user 3.2 ms, sys: 0 ns, total: 3.2 ms\n",
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"Wall time: 54 ms\n",
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"CPU times: user 2.52 ms, sys: 0 ns, total: 2.52 ms\n",
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"Wall time: 54.1 ms\n",
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"E_pot1 -4.48 eV\n",
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"E_pot2 -0.31 eV\n"
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‎tutorials/en/1_6_ase_playground.ipynb

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