diff --git a/tetradymite_PRM2020.ipynb b/tetradymite_PRM2020.ipynb
index 0f1f4b0823d5da9bb7d959060999235ff43c1936..5e45474ab87dfc490d171a70825a3c68df6f89f0 100644
--- a/tetradymite_PRM2020.ipynb
+++ b/tetradymite_PRM2020.ipynb
@@ -92,15 +92,45 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 8,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-11-03T16:51:20.970400Z",
- "start_time": "2020-11-03T16:51:20.952704Z"
+ "end_time": "2021-06-18T10:11:21.702190Z",
+ "start_time": "2021-06-18T10:11:21.697979Z"
},
"init_cell": true
},
- "outputs": [],
+ "outputs": [
+ {
+ "data": {
+ "text/html": [
+ "<script>\n",
+ " code_show=true; \n",
+ " function code_toggle() {\n",
+ " if (code_show)\n",
+ " {\n",
+ " $('div.input').hide();\n",
+ " } \n",
+ " else \n",
+ " {\n",
+ " $('div.input').show();\n",
+ " }\n",
+ " code_show = !code_show\n",
+ " } \n",
+ " $( document ).ready(code_toggle);\n",
+ " window.runCells(\"startup\");\n",
+ "</script>\n",
+ "The Python code for this notebook is by default hidden for easier reading.\n",
+ "To toggle on/off the code, click <a href=\"javascript:code_toggle()\">here</a>.\n"
+ ],
+ "text/plain": [
+ "<IPython.core.display.HTML object>"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ }
+ ],
"source": [
"%%HTML\n",
"<script>\n",
@@ -140,11 +170,11 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 9,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-11-03T16:51:20.988129Z",
- "start_time": "2020-11-03T16:51:20.971872Z"
+ "end_time": "2021-06-18T10:11:21.715958Z",
+ "start_time": "2021-06-18T10:11:21.703778Z"
},
"init_cell": true
},
@@ -179,11 +209,11 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 10,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-11-03T16:51:21.019833Z",
- "start_time": "2020-11-03T16:51:20.989688Z"
+ "end_time": "2021-06-18T10:11:21.738839Z",
+ "start_time": "2021-06-18T10:11:21.717570Z"
},
"init_cell": true
},
@@ -249,11 +279,11 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 11,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-11-03T16:51:21.154094Z",
- "start_time": "2020-11-03T16:51:21.021983Z"
+ "end_time": "2021-06-18T10:11:21.861901Z",
+ "start_time": "2021-06-18T10:11:21.740433Z"
},
"init_cell": true
},
@@ -293,11 +323,11 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 12,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-11-03T16:51:21.173521Z",
- "start_time": "2020-11-03T16:51:21.155580Z"
+ "end_time": "2021-06-18T10:11:21.869280Z",
+ "start_time": "2021-06-18T10:11:21.863220Z"
},
"init_cell": true
},
@@ -361,11 +391,11 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 13,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-11-03T16:51:21.204474Z",
- "start_time": "2020-11-03T16:51:21.175033Z"
+ "end_time": "2021-06-18T10:11:21.889195Z",
+ "start_time": "2021-06-18T10:11:21.870692Z"
},
"init_cell": true
},
@@ -392,7 +422,7 @@
" if change['new'] == 'PRM2020':\n",
" default_operations = ['add', 'sub', 'abs_diff', 'mult', 'div', 'exp', 'neg_exp', 'inv', 'sq', 'cb', \n",
" 'sqrt', 'cbrt', 'log', 'abs']\n",
- " default_features = ['z_cations','chi_cations','lambda_cations','z_anions','chi_anions','lambda_anions']\n",
+ " default_features = ['z_cations','x_cations','l_cations','z_anions','x_anions','l_anions']\n",
"\n",
" for op, widget in zip(possible_operations, op_list):\n",
" widget.value = op in default_operations\n",
@@ -411,7 +441,7 @@
" \n",
" default_operations = ['add', 'sub', 'abs_diff', 'mult', 'div', 'exp', 'neg_exp', 'inv', 'sq', 'cb', \n",
" 'sqrt', 'cbrt', 'log', 'abs']\n",
- " default_features = ['z_cations','chi_cations','lambda_cations','z_anions','chi_anions','lambda_anions']\n",
+ " default_features = ['z_cations','x_cations','l_cations','z_anions','x_anions','l_anions']\n",
" \n",
" for op, widget in zip(possible_operations, op_list):\n",
" widget.value = op in default_operations\n",
@@ -426,7 +456,7 @@
"def find_descriptors(b):\n",
" with out2:\n",
" clear_output() \n",
- " with out1:\n",
+ " with out1: \n",
" clear_output()\n",
" print('Calculating...', flush=True)\n",
" selected_features = []\n",
@@ -434,6 +464,8 @@
" for op, widget in zip(possible_operations, op_list):\n",
" if widget.value:\n",
" allowed_operations.append(op)\n",
+ " \n",
+ "\n",
" for sel_feat, widget in zip(possible_features, feat_list):\n",
" if widget.value:\n",
" feat = sel_feat.split('_')[0]\n",
@@ -445,8 +477,7 @@
" selected_features.append(feat + '_'+ 'L') \n",
" selected_features.append(feat + '_'+ \"M\") \n",
" selected_features.append(feat + '_'+ \"N\") \n",
- " \n",
- " \n",
+ " \n",
" if tier_selection.value == 'PRM2020':\n",
" selected_features = \"all\"\n",
" tier = 0\n",
@@ -477,8 +508,10 @@
"\n",
" print(\"Number of features generated: \" + str(feat_space.n_feat))\n",
" print(\"\")\n",
+ " \n",
" try:\n",
" sisso.fit()\n",
+ "\n",
" for i in range(dimension_selection.value):\n",
" print(str(i+1)+'D model')\n",
" print(\"# misclassified: {} \".format(int(sisso.models[i][0].n_convex_overlap_train)))\n",
@@ -501,16 +534,31 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 14,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-11-03T16:51:21.475170Z",
- "start_time": "2020-11-03T16:51:21.205856Z"
+ "end_time": "2021-06-18T10:11:22.206858Z",
+ "start_time": "2021-06-18T10:11:21.891096Z"
},
"init_cell": true,
"scrolled": false
},
- "outputs": [],
+ "outputs": [
+ {
+ "data": {
+ "application/vnd.jupyter.widget-view+json": {
+ "model_id": "565d82f8a59d487b8e6fb554a9197112",
+ "version_major": 2,
+ "version_minor": 0
+ },
+ "text/plain": [
+ "VBox(children=(HBox(children=(VBox(children=(Label(value=''), Checkbox(value=True, disabled=True, indent=False…"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ }
+ ],
"source": [
"cb_layout = widgets.Layout(width = '15px')\n",
"thin_layout = widgets.Layout(width = '100px')\n",
@@ -520,23 +568,23 @@
"possible_operations = ['add', 'sub', 'abs_diff', 'mult', 'div', 'exp', 'neg_exp', 'inv', 'sq', 'cb', \n",
" 'sqrt', 'cbrt', 'log', 'abs']\n",
"\n",
- "possible_features = ['z_cations','chi_cations','lambda_cations','z_anions','chi_anions','lambda_anions']\n",
+ "possible_features = ['z_cations','x_cations','l_cations','z_anions','x_anions','l_anions']\n",
"\n",
"tooltips = {\n",
" \"z_cations\" : \"Atomic number\",\n",
- " \"chi_cations\" : \"Pauling electronegativity\",\n",
- " \"lambda_cations\" : \"Spin orbit coupling\",\n",
+ " \"x_cations\" : \"Pauling electronegativity\",\n",
+ " \"l_cations\" : \"Spin orbit coupling\",\n",
" \"z_anions\" : \"Atomic number\",\n",
- " \"chi_anions\" : \"Pauling electronegativity\",\n",
- " \"lambda_anions\" : \"Spin orbit coupling\",\n",
+ " \"x_anions\" : \"Pauling electronegativity\",\n",
+ " \"l_anions\" : \"Spin orbit coupling\",\n",
"}\n",
"\n",
"labels = {\n",
" 'add' : '$x + y$', 'sub' : '$x - y$', 'abs_diff' : '$|x - y|$', 'mult' : '$x \\cdot y$', 'div' : '$x / y$',\n",
" 'exp' : '$\\exp(x)$', 'neg_exp' : '$\\exp(-x)$', 'inv' : '$1/x$', 'sq' : '$x^2$', 'cb' : '$x^3$', \n",
" 'six_pow' : '$x^6$', 'sqrt' : '$\\sqrt{x}$', 'cbrt' : '$\\sqrt[3]{x}$', 'log' : '$\\log(x)$',\n",
- " 'abs' : '$|x|$', 'sin' : '$\\sin(x)$', 'cos' : '$\\cos(x)$', 'z_cations' : '$Z_{cations}$', 'chi_cations' : '$\\chi_{cations}$', \n",
- " 'lambda_cations' : '$\\lambda_{cations}$', 'z_anions' : '$Z_{anions}$', 'chi_anions' : '$\\chi_{anions}$', 'lambda_anions' : '$\\lambda_{anions}$' \n",
+ " 'abs' : '$|x|$', 'sin' : '$\\sin(x)$', 'cos' : '$\\cos(x)$', 'z_cations' : '$Z_{cations}$', 'x_cations' : '$\\chi_{cations}$', \n",
+ " 'l_cations' : '$\\lambda_{cations}$', 'z_anions' : '$Z_{anions}$', 'x_anions' : '$\\chi_{anions}$', 'l_anions' : '$\\lambda_{anions}$' \n",
"}\n",
"\n",
"op_list = []\n",
@@ -589,6 +637,13 @@
"display(out_box)"
]
},
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": []
+ },
{
"cell_type": "code",
"execution_count": null,
@@ -614,7 +669,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
- "version": "3.8.3"
+ "version": "3.7.10"
}
},
"nbformat": 4,