From 6d1cc1cdb66e8f00e35b6d693b8b4c4acdf1fab7 Mon Sep 17 00:00:00 2001
From: Emre Ahmetcik <ahmetcik@fhi-berlin.mpg.de>
Date: Fri, 20 Oct 2017 12:22:12 +0200
Subject: [PATCH] changed compound names
---
beaker-notebooks/sisso-metal-nonmetal.bkr | 136 ++++++++++++++++------
1 file changed, 99 insertions(+), 37 deletions(-)
diff --git a/beaker-notebooks/sisso-metal-nonmetal.bkr b/beaker-notebooks/sisso-metal-nonmetal.bkr
index 5513792..f1220da 100644
--- a/beaker-notebooks/sisso-metal-nonmetal.bkr
+++ b/beaker-notebooks/sisso-metal-nonmetal.bkr
@@ -118,7 +118,8 @@
"<a href=\"https://www.nomad-coe.eu/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to NOMAD CoE Home</a> ",
"</div>",
""
- ]
+ ],
+ "hidden": true
},
"output": {
"state": {},
@@ -127,7 +128,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<div id=\"teaser\" style=\"background-color: rgba(149,170,79, 1.0); background-position: right center; background-size: 200px; background-repeat: no-repeat; \n padding-top: 20px;\n padding-right: 10px;\n padding-bottom: 50px;\n padding-left: 80px;\"> \n\n <div class=\"nomad--header\">\n <div style=\"text-align:center\">\n <h2> <img id=\"nomad\" src=\"https://nomad-coe.eu/uploads/nomad/images/NOMAD_Logo2.png\" alt=\"NOMAD Logo\" height=\"100\"> NOMAD Analytics Toolkit \n <img id=\"nomad\" src=\"https://www.nomad-coe.eu/uploads/nomad/backgrounds/head_big-data_analytics_2.png\" alt=\"NOMAD Logo\" height=\"80\"> </h2>\n </div>\n <h3>Predicting the metal-insulator classification of of elements and binary systems</h3>\n <p class=\"nomad--description\">\n created by:\n Emre Ahmetcik<sup>1</sup>,\n Angelo Ziletti<sup> 1</sup>,\n Runhai Ouyang<sup>1</sup>,\n Luca Ghiringhelli<sup>1</sup>,\n and Matthias Scheffler<sup>1</sup> <br><br>\n \n <sup>1</sup> Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany <br>\n <span class=\"nomad--last-updated\" data-version=\"v1.0.0\">[Last updated: October 16, 2017]</span>\n </p>\n</div>\n\n</div> \n\n<div style=\"text-align: right;\">\n<a href=\"https://analytics-toolkit.nomad-coe.eu/home/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to Analytics Home</a> \n<a href=\"https://www.nomad-coe.eu/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to NOMAD CoE Home</a> \n</div>\n"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<div id=\"teaser\" style=\"background-color: rgba(149,170,79, 1.0); background-position: right center; background-size: 200px; background-repeat: no-repeat; \n padding-top: 20px;\n padding-right: 10px;\n padding-bottom: 50px;\n padding-left: 80px;\"> \n\n <div class=\"nomad--header\">\n <div style=\"text-align:center\">\n <h2> <img id=\"nomad\" src=\"https://nomad-coe.eu/uploads/nomad/images/NOMAD_Logo2.png\" alt=\"NOMAD Logo\" height=\"100\"> NOMAD Analytics Toolkit \n <img id=\"nomad\" src=\"https://www.nomad-coe.eu/uploads/nomad/backgrounds/head_big-data_analytics_2.png\" alt=\"NOMAD Logo\" height=\"80\"> </h2>\n </div>\n <h3>Predicting the metal-insulator classification of of elements and binary systems</h3>\n <p class=\"nomad--description\">\n created by:\n Emre Ahmetcik<sup>1</sup>,\n Angelo Ziletti<sup> 1</sup>,\n Runhai Ouyang<sup>1</sup>,\n Luca Ghiringhelli<sup>1</sup>,\n and Matthias Scheffler<sup>1</sup> <br><br>\n \n <sup>1</sup> Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany <br>\n <span class=\"nomad--last-updated\" data-version=\"v1.0.0\">[Last updated: October 20, 2017]</span>\n </p>\n</div>\n\n</div> \n\n<div style=\"text-align: right;\">\n<a href=\"https://analytics-toolkit.nomad-coe.eu/home/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to Analytics Home</a> \n<a href=\"https://www.nomad-coe.eu/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to NOMAD CoE Home</a> \n</div>\n"
},
"elapsedTime": 0
},
@@ -424,7 +425,7 @@
" <form id=\"lasso_features_select\">",
" <div class=\"lasso_form_group\">",
" <label class =\"col-xs-4 col-md-4 col-lg-3\"> <input type=\"checkbox\" value=\"IE\" CHECKED > <span title=\"Atomic ionization energy\"><i>IE</i> </span></label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-3\"> <input type=\"checkbox\" value=\"X\" CHECKED > <span title=\"Pauling electronegativity\"> <i>X</i></span></label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-3\"> <input type=\"checkbox\" value=\"Xp\" CHECKED > <span title=\"Pauling electronegativity\"> <i>χ</i><sub>p</sub></span></label>",
" <label class =\"col-xs-4 col-md-4 col-lg-3\"> <input type=\"checkbox\" value=\"x\" CHECKED > <span title=\"Atomic composition\"> <i>x</i> </span> </label>",
" <label class =\"col-xs-4 col-md-4 col-lg-3\"> <input type=\"checkbox\" value=\"Vg\" CHECKED > <span title=\"Inverse packing factor\"> <i>V</i><sub>g</sub> </span> </label>",
" </div>",
@@ -455,13 +456,13 @@
" <p class=\"lasso_selection_description\"><b>Number of iterations for the construction for the feature space: </b> ",
" <select id='n_comb'>",
" <option value=\"1\" > 1</option>",
- " <option value=\"2 \" > 2</option>",
- " <option value=\"3\" selected=\"selected\"> 3</option>",
+ " <option value=\"2\" selected=\"selected\"> 2</option>",
+ " <option value=\"3\" > 3</option>",
" </select> ",
" <br> The required computational resources scale exponentially with the <b>Number of iterations for the construction for the feature space</b>.</p>",
" ",
" <p class=\"lasso_selection_description\"><b>Number of collected features per SIS iteration: </b> ",
- " <input type=\"number\" name=\"quantity\" id=\"n_sis\" min=\"1\" max=\"1658\" value=\"10\" step=\"100\"> </p>",
+ " <input type=\"number\" name=\"quantity\" id=\"n_sis\" min=\"1\" max=\"3701\" value=\"10\" step=\"100\"> </p>",
"",
" </div><!-- End of row-->",
"",
@@ -483,7 +484,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<style type=\"text/css\">\n .lasso_control{\n margin-left: 10px;\n }\n</style>\n<div class=\"lasso_control\" id=\"lasso-hidden-settings-div\"> \n <div class=\"row\">\n <p class=\"lasso_selection_description\"><b>Primary features </b>\n (hover the mouse\npointer over the feature names to see a full description):</p>\n <form id=\"lasso_features_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"IE\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic ionization energy\"><i>IE</i> </span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"X\" checked=\"\" type=\"checkbox\"> <span title=\"Pauling electronegativity\"> <i>X</i></span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"x\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic composition\"> <i>x</i> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"Vg\" checked=\"\" type=\"checkbox\"> <span title=\"Inverse packing factor\"> <i>V</i><sub>g</sub> </span> </label>\n </div>\n </form>\n </div> <!-- End of row-->\n <div class=\"row\"> <!-- Start of second row-->\n <p class=\"lasso_selection_description\"><b>Allowed operations:</b> <br>\n Given features x and y, apply these operations for feature space construction:</p>\n <form id=\"lasso_operators_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"+\" checked=\"\" type=\"checkbox\"> x+y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"-\" checked=\"\" type=\"checkbox\"> x-y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"|-|\" checked=\"\" type=\"checkbox\"> |x-y| </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"*\" checked=\"\" type=\"checkbox\"> x · y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"/\" checked=\"\" type=\"checkbox\"> x/y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^-1\" checked=\"\" type=\"checkbox\"> x^(-1) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^2\" checked=\"\" type=\"checkbox\"> x^2 </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^3\" checked=\"\" type=\"checkbox\"> x^3 </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"sqrt\" checked=\"\" type=\"checkbox\"> √<span style=\"text-decoration: overline\">x</span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"exp\" checked=\"\" type=\"checkbox\"> exp(x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"exp-\" type=\"checkbox\"> exp(-x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"log\" checked=\"\" type=\"checkbox\"> log(x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"SCD\" type=\"checkbox\"> <span title=\"Standard Cauchy distribution\"> SCD </span> </label>\n </div> \n </form>\n </div> <!-- End of row-->\n <div class=\"row\"> <!-- Start of third row-->\n <p class=\"lasso_selection_description\"><b>Number of iterations for the construction for the feature space: </b> \n <select id=\"n_comb\">\n <option value=\"1\"> 1</option>\n <option value=\"2 \"> 2</option>\n <option value=\"3\" selected=\"selected\"> 3</option>\n </select> \n <br> The required computational resources scale exponentially with the <b>Number of iterations for the construction for the feature space</b>.</p>\n \n <p class=\"lasso_selection_description\"><b>Number of collected features per SIS iteration: </b> \n <input name=\"quantity\" id=\"n_sis\" min=\"1\" max=\"1658\" value=\"10\" step=\"100\" type=\"number\"> </p>\n\n </div><!-- End of row-->\n\n<!-- <span title=''> <img src=\"http://images.clipartpanda.com/question-purzen_Icon_with_question_mark_Vector_Clipart.png\" style=\"height: 30px; width: 30px;\"> </span> -->\n<!-- <button class=\"btn btn-default\" onclick='run_lasso()'>RUN LASSO+L0</button> -->\n<!-- <button class=\"btn btn-default\" onclick='reset_lasso()'>RESET</button> -->\n<!-- <label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n <a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" id=\"lasso_result_button\" >View interactive 2D scatter plot</a> </label> -->\n</div>"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<style type=\"text/css\">\n .lasso_control{\n margin-left: 10px;\n }\n</style>\n<div class=\"lasso_control\" id=\"lasso-hidden-settings-div\"> \n <div class=\"row\">\n <p class=\"lasso_selection_description\"><b>Primary features </b>\n (hover the mouse\npointer over the feature names to see a full description):</p>\n <form id=\"lasso_features_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"IE\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic ionization energy\"><i>IE</i> </span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"Xp\" checked=\"\" type=\"checkbox\"> <span title=\"Pauling electronegativity\"> <i>χ</i><sub>p</sub></span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"x\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic composition\"> <i>x</i> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"Vg\" checked=\"\" type=\"checkbox\"> <span title=\"Inverse packing factor\"> <i>V</i><sub>g</sub> </span> </label>\n </div>\n </form>\n </div> <!-- End of row-->\n <div class=\"row\"> <!-- Start of second row-->\n <p class=\"lasso_selection_description\"><b>Allowed operations:</b> <br>\n Given features x and y, apply these operations for feature space construction:</p>\n <form id=\"lasso_operators_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"+\" checked=\"\" type=\"checkbox\"> x+y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"-\" checked=\"\" type=\"checkbox\"> x-y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"|-|\" checked=\"\" type=\"checkbox\"> |x-y| </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"*\" checked=\"\" type=\"checkbox\"> x · y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"/\" checked=\"\" type=\"checkbox\"> x/y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^-1\" checked=\"\" type=\"checkbox\"> x^(-1) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^2\" checked=\"\" type=\"checkbox\"> x^2 </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^3\" checked=\"\" type=\"checkbox\"> x^3 </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"sqrt\" checked=\"\" type=\"checkbox\"> √<span style=\"text-decoration: overline\">x</span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"exp\" checked=\"\" type=\"checkbox\"> exp(x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"exp-\" type=\"checkbox\"> exp(-x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"log\" checked=\"\" type=\"checkbox\"> log(x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"SCD\" type=\"checkbox\"> <span title=\"Standard Cauchy distribution\"> SCD </span> </label>\n </div> \n </form>\n </div> <!-- End of row-->\n <div class=\"row\"> <!-- Start of third row-->\n <p class=\"lasso_selection_description\"><b>Number of iterations for the construction for the feature space: </b> \n <select id=\"n_comb\">\n <option value=\"1\"> 1</option>\n <option value=\"2\" selected=\"selected\"> 2</option>\n <option value=\"3\"> 3</option>\n </select> \n <br> The required computational resources scale exponentially with the <b>Number of iterations for the construction for the feature space</b>.</p>\n \n <p class=\"lasso_selection_description\"><b>Number of collected features per SIS iteration: </b> \n <input name=\"quantity\" id=\"n_sis\" min=\"1\" max=\"3701\" value=\"10\" step=\"100\" type=\"number\"> </p>\n\n </div><!-- End of row-->\n\n<!-- <span title=''> <img src=\"http://images.clipartpanda.com/question-purzen_Icon_with_question_mark_Vector_Clipart.png\" style=\"height: 30px; width: 30px;\"> </span> -->\n<!-- <button class=\"btn btn-default\" onclick='run_lasso()'>RUN LASSO+L0</button> -->\n<!-- <button class=\"btn btn-default\" onclick='reset_lasso()'>RESET</button> -->\n<!-- <label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n <a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" id=\"lasso_result_button\" >View interactive 2D scatter plot</a> </label> -->\n</div>"
},
"elapsedTime": 0
},
@@ -518,7 +519,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<div class=\"lasso_control\">\n\n<button type=\"button\" class=\"btn btn-info\" style=\"font-size:larger; color: #ffffff; font-weight: bold;\" onclick=\"run_lasso()\">RUN</button>\n\n<button type=\"button\" class=\"btn btn-default\" style=\"font-size:larger;\" onclick=\"reset_lasso()\">Reset</button>\n\n<label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n<a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" style=\"font-size:larger;\" id=\"lasso_result_button\">View interactive 2D scatter plot</a> </label>\n </div>"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<div class=\"lasso_control\">\n\n<button type=\"button\" class=\"btn btn-info\" style=\"font-size:larger; color: #ffffff; font-weight: bold;\" onclick=\"run_lasso()\">RUN</button>\n\n<button type=\"button\" class=\"btn btn-default\" style=\"font-size:larger;\" onclick=\"reset_lasso()\">Reset</button>\n\n<label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n<a href=\"/user/tmp/a74b7d2f6d0952af.html\" target=\"_blank\" class=\"btn btn-primary active\" style=\"font-size:larger;\" id=\"lasso_result_button\">View interactive 2D scatter plot</a> </label>\n </div>"
},
"elapsedTime": 0
},
@@ -558,7 +559,7 @@
"evaluator": "IPython",
"input": {
"body": [
- "data = [['compound', 'structure', 'target', 'ieA', 'ieB', 'xpA', 'xpB', 'Vg', 'xA', 'xB'],",
+ "data = [['compound', 'structure', 'target', 'IE(A)', 'IE(B)', 'Xp(A)', 'Xp(B)', 'Vg', 'x(A)', 'x(B)'],",
" ['Li', 'bcc', 'metal', 5.391, 5.391, 0.98, 0.98, 2.4611, 0.5, 0.5],",
" ['Na', 'bcc', 'metal', 5.138, 5.138, 0.93, 0.93, 2.0505, 0.5, 0.5],",
" ['K', 'bcc', 'metal', 4.34, 4.34, 0.82, 0.82, 2.1364, 0.5, 0.5],",
@@ -742,7 +743,7 @@
" ['Th3Bi4', 'Th3P4', 'metal', 6.083, 7.286, 1.3, 2.02, 1.3314, 0.429, 0.571],",
" ['Gd3Sb4', 'Th3P4', 'metal', 6.15, 8.643, 1.2, 2.05, 1.4071, 0.429, 0.571],",
" ['La3Se4', 'Th3P4', 'metal', 5.577, 9.752, 1.1, 2.55, 1.1167, 0.429, 0.571],",
- " ['NdSe4', 'Th3P4', 'metal', 5.525, 9.752, 1.14, 2.55, 1.3359, 0.429, 0.571],",
+ " ['Nd3Se4', 'Th3P4', 'metal', 5.525, 9.752, 1.14, 2.55, 1.3359, 0.429, 0.571],",
" ['U3P4', 'Th3P4', 'metal', 6.193, 10.48, 1.38, 2.19, 1.2033, 0.429, 0.571],",
" ['IrO2', 'TiO2', 'metal', 9.121, 13.61, 2.2, 3.44, 2.2547, 0.333, 0.667],",
" ['RuO2', 'TiO2', 'metal', 7.361, 13.61, 2.22, 3.44, 2.1635, 0.333, 0.667],",
@@ -924,10 +925,10 @@
},
"output": {
"state": {},
- "selectedType": "Hidden",
+ "selectedType": "BeakerDisplay",
"pluginName": "IPython",
- "shellId": "761F189E48F54E4E8C194F986B9B67F4",
- "elapsedTime": 4341
+ "shellId": "8CE349A8F6AB447C8CAA5B71C70F7177",
+ "elapsedTime": 5004
},
"evaluatorReader": true,
"lineCount": 361,
@@ -944,7 +945,7 @@
"df = pd.DataFrame(data[1:], columns=data[0])",
"",
"# get selected_feature_list",
- "atomic_features = ['IE', 'X', 'x']",
+ "atomic_features = ['IE', 'Xp', 'x']",
"selected_feature_list = []",
"for f in beaker.selected_feature_list:",
" if f in atomic_features:",
@@ -953,13 +954,13 @@
" selected_feature_list.append(f) ",
"",
"# reference units/ dimensions",
- "f_lists_by_units = [['ieA', 'ieB'],",
- " ['xpA', 'xpB'],",
+ "f_lists_by_units = [['IE(A)', 'IE(B)'],",
+ " ['Xp(A)', 'Xp(B)'],",
" ['Vg']]",
"f_lists_by_units_flat = [b for a in f_lists_by_units for b in a]",
"",
"# set unit_classes",
- "selected_feature_list = ['ieA', 'ieB', 'xpA', 'xpB', 'Vg', 'xA', 'xB'] ",
+ "",
"feature_unit_classes = ['no_unit' if f not in f_lists_by_units_flat else [i_class for i_class, dimension_group in enumerate(f_lists_by_units) if f in dimension_group][0] for f in selected_feature_list]",
"",
"# input descriptors and target",
@@ -973,8 +974,9 @@
"state": {},
"selectedType": "Hidden",
"pluginName": "IPython",
- "shellId": "761F189E48F54E4E8C194F986B9B67F4",
- "height": 117
+ "shellId": "8CE349A8F6AB447C8CAA5B71C70F7177",
+ "height": 117,
+ "elapsedTime": 332
},
"evaluatorReader": true,
"lineCount": 27,
@@ -1029,15 +1031,26 @@
"sis_control = {'local_paths':Local_paths, 'remote_run':Remote_run, 'parameters':SIS_parameters}",
"sis = SIS(P, D, selected_feature_list, feature_unit_classes=feature_unit_classes, target_unit='eV', control=sis_control, rm_existing_files=True)",
"sis.start()",
- "print \"Time\",time()-t1"
- ]
+ "#print \"Time\",time()-t1"
+ ],
+ "hidden": true
},
"output": {
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "761F189E48F54E4E8C194F986B9B67F4",
- "height": 85
+ "shellId": "8CE349A8F6AB447C8CAA5B71C70F7177",
+ "height": 61,
+ "result": {
+ "type": "Results",
+ "outputdata": [
+ {
+ "type": "err",
+ "value": "INFO: The calculations are running on 2 CPUs.\n"
+ }
+ ]
+ },
+ "elapsedTime": 13666
},
"evaluatorReader": true,
"lineCount": 44,
@@ -1049,6 +1062,7 @@
"evaluator": "IPython",
"input": {
"body": [
+ "print \"INFO: CALCULATION FINISHED\"",
"results = sis.get_results()",
"Des, D_selected, overlap = results[-1]"
]
@@ -1057,13 +1071,47 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "761F189E48F54E4E8C194F986B9B67F4",
- "height": 85
+ "shellId": "8CE349A8F6AB447C8CAA5B71C70F7177",
+ "height": 84,
+ "result": {
+ "type": "Results",
+ "outputdata": [
+ {
+ "type": "err",
+ "value": "INFO: Estimated order of magnitude of feature space size: 10^3 - 10^4\n"
+ },
+ {
+ "type": "out",
+ "value": "INFO: CALCULATION FINISHED\n"
+ }
+ ]
+ },
+ "elapsedTime": 7728
},
"evaluatorReader": true,
- "lineCount": 2,
+ "lineCount": 3,
"tags": "calc_cell"
},
+ {
+ "id": "codeOaLlQR",
+ "type": "code",
+ "evaluator": "IPython",
+ "input": {
+ "body": [
+ "print \"INFO: Identified descriptor: %s, %s\" %(Des[0], Des[0])",
+ "print \"INFO: Number of samples in overlap region: %s\" %overlap"
+ ],
+ "hidden": true
+ },
+ "output": {
+ "state": {},
+ "selectedType": "Results",
+ "pluginName": "IPython",
+ "shellId": "8CE349A8F6AB447C8CAA5B71C70F7177"
+ },
+ "evaluatorReader": true,
+ "lineCount": 2
+ },
{
"id": "code6Zind4",
"type": "code",
@@ -1086,8 +1134,8 @@
"chemical_formula_list = chemical_formula_list = [\"%s (%s structure)\" % (df['compound'].tolist()[i], df['structure'].tolist()[i]) for i in range(len(target_list))]",
"x_list, y_list = D_selected.transpose().tolist()",
"x_axis_label, y_axis_label = Des",
- "legend_title='Structure name (target class)'",
- "target_name='Structure name (target class)'",
+ "legend_title='Metal/non metal class'",
+ "target_name='Metal/non metal class'",
"plot_title = 'SISSO(L0) structure map'",
"tmp_folder='/home/beaker/.beaker/v1/web/tmp/'",
"parameter_list = selected_feature_list+[beaker.allowed_operations]",
@@ -1102,20 +1150,33 @@
"viewer = Viewer(name=name_html_page)",
"file_html_link, file_html_name = viewer.plot(archive=None, clustering_x_list=x_list, clustering_y_list=y_list,",
" target_list=target_list, chemical_formula_list=chemical_formula_list,",
- " target_class_names=['meat','nonmetal'],target_unit='eV',",
+ " target_class_names=['metal','non metal'],target_unit='eV',",
" target_name=target_name, legend_title=legend_title,",
" plot_convex_hull=True, is_classification=True,",
" x_axis_label=x_axis_label, y_axis_label=y_axis_label, plot_title=plot_title,",
" tmp_folder=tmp_folder)"
- ],
- "hidden": true
+ ]
},
"output": {
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "761F189E48F54E4E8C194F986B9B67F4",
- "height": 108
+ "shellId": "8CE349A8F6AB447C8CAA5B71C70F7177",
+ "height": 84,
+ "result": {
+ "type": "Results",
+ "outputdata": [
+ {
+ "type": "err",
+ "value": "INFO: Click on the button 'View interactive 2D scatter plot' to see the plot.\n"
+ },
+ {
+ "type": "out",
+ "value": "\n"
+ }
+ ]
+ },
+ "elapsedTime": 459
},
"evaluatorReader": true,
"lineCount": 37,
@@ -1136,7 +1197,8 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "JavaScript",
- "height": 90
+ "height": 90,
+ "elapsedTime": 35
},
"evaluatorReader": true,
"lineCount": 2,
@@ -1146,7 +1208,7 @@
"namespace": {
"selected_feature_list": [
"IE",
- "X",
+ "Xp",
"x",
"Vg"
],
@@ -1166,11 +1228,11 @@
"max_dim": null,
"ncomb": "1",
"n_sis": "10",
- "n_comb": "2 ",
+ "n_comb": "2",
"viewer_result": "6edb65b9776deeb2",
"structures_diff": null,
"units": "eV_angstrom",
- "viewer_result_5_strucs": "59db9913738859ee"
+ "viewer_result_5_strucs": "a74b7d2f6d0952af"
},
"locked": true
}
--
GitLab