diff --git a/nn_regression.ipynb b/nn_regression.ipynb index f0eb9bb7e713348f1682dc8f1136a35529feffad..fc300b1b031ac9570d93bb9824b513d61d491730 100644 --- a/nn_regression.ipynb +++ b/nn_regression.ipynb @@ -72,11 +72,11 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 3, "metadata": { "ExecuteTime": { - "end_time": "2021-01-29T16:59:18.160658Z", - "start_time": "2021-01-29T16:59:18.149111Z" + "end_time": "2021-01-29T17:13:47.825250Z", + "start_time": "2021-01-29T17:13:47.815813Z" }, "scrolled": true }, @@ -87,8 +87,6 @@ "\n", "import warnings\n", "warnings.simplefilter(action='ignore', category=FutureWarning)\n", - "warnings.filterwarnings(\"ignore\", message=\"numpy.dtype size changed\")\n", - "warnings.filterwarnings(\"ignore\", message=\"numpy.ufunc size changed\")\n", "\n", "import matplotlib.pyplot as plt\n", "import seaborn as sns\n", @@ -107,9 +105,6 @@ "import numpy as np\n", "from collections import Counter\n", "\n", - "# pymatgen\n", - "from pymatgen.core.periodic_table import Element\n", - "\n", "# sklearn\n", "from sklearn.metrics import r2_score, mean_absolute_error\n", "from sklearn.model_selection import KFold\n", @@ -120,7 +115,10 @@ "import pandas as pd\n", "\n", "# json\n", - "import json" + "import json\n", + "\n", + "# mendeleev\n", + "from mendeleev import element as Element" ] }, { @@ -441,7 +439,7 @@ "elements_of_interest_unique = np.array(list(set(elements_of_interest)), dtype=object)\n", "Z_values = []\n", "for element in elements_of_interest_unique:\n", - " Z_values.append(Element(element).Z)\n", + " Z_values.append(Element(element).atomic_number)\n", "sorted_indices = np.argsort(Z_values)\n", "elements_of_interest_sorted = elements_of_interest_unique[sorted_indices]\n", "print(\"\\nThe following elements (in total {}) appear in the dataset:\\n\\n {}\".format(len(elements_of_interest_sorted), elements_of_interest_sorted))\n", diff --git a/setup.py b/setup.py index 33e5bc18ff2cee2afeb4c661949173ebe462346a..761255956f7b72fb3d4e1ee74f95e62b61616793 100644 --- a/setup.py +++ b/setup.py @@ -16,5 +16,5 @@ setup( description=metainfo['title'], long_description=metainfo['description'], packages=find_packages(), - install_requires=['tensorflow', 'keras', 'numpy', 'scipy', 'matplotlib', 'pandas', 'seaborn', 'pymatgen', 'sklearn'], + install_requires=['mendeleev', 'tensorflow', 'keras', 'numpy', 'scipy', 'matplotlib', 'pandas', 'seaborn', 'pymatgen', 'sklearn'], )