diff --git a/beaker-notebooks/errorbars_html.bkr b/beaker-notebooks/errorbars_html.bkr
index d743a376527f0d2382525bd8fcd45e804b3a9709..a311aeb53000edbd86aede5f55e791f7d62392da 100644
--- a/beaker-notebooks/errorbars_html.bkr
+++ b/beaker-notebooks/errorbars_html.bkr
@@ -44,7 +44,7 @@
"<b> Beaker Notebook:</b> Björn Bieniek, Mikkel Strange, and Christian Carbogno. <br> <br> ",
"<b> Curated VASP data: </b>Elisabeth Wruss, and Oliver T. Hofmann, <i>Institute of Solid State Physics, Graz University of Technology, NAWI Graz, Petergasse 16, 8010 Graz, Austria</i><br>",
" <b>Curated GPAW data:</b> Mikkel Strange, and Kristian Sommer Thygesen, <i>CAMD, Department of Physics, Technical University of Denmark. Fysikvej 1 2800 Kgs. Lyngby, Denmark</i><br>",
- " <b>Curated exciting data: </b>Sven Lubeck and Andris Gulans, <i>Humboldt-Universität zu Berlin, Department of Physics, Zum Grossen Windkanal 6, D-12489 Berlin</i><br>",
+ " <b>Curated exciting data: </b>Sven Lubeck, and Andris Gulans, <i>Humboldt-Universität zu Berlin, Department of Physics, Zum Grossen Windkanal 6, D-12489 Berlin</i><br>",
" <b>Curated FHI-aims data: </b>Björn Bieniek, and Christian Carbogno, <i>Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany</i></p>",
"",
"",
@@ -83,9 +83,9 @@
"#ply.offline.init_notebook_mode() # allows output in notebook",
"",
"# Path to files",
- "base_path='/home/beaker/'",
+ "base_path='/home/beaker/test/errorbars/'",
"",
- "sys.path.append(base_path)",
+ "#sys.path.append(base_path)",
"from errorbar_base import *",
"",
"# Set label sizes globally",
@@ -254,7 +254,7 @@
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"pluginName": "IPython",
"shellId": "4CE22EA14B7A45608ED58BBCC25D6400",
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@@ -305,8 +305,8 @@
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- "height": 56
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"evaluatorReader": true,
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@@ -318,7 +318,7 @@
"title": "Introduction",
"level": 1,
"evaluatorReader": false,
- "collapsed": true
+ "collapsed": false
},
{
"id": "markdownNpN3Pg",
@@ -344,6 +344,347 @@
],
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},
+ {
+ "id": "sectionvanCsD",
+ "type": "section",
+ "title": "Elemental solids [1]",
+ "level": 3,
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+ "id": "code9lvYwR",
+ "type": "code",
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+ ],
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+ "type": "BeakerDisplay",
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+ "title": "References",
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+ },
+ {
+ "id": "markdown54zmMO",
+ "type": "markdown",
+ "body": [
+ "<b>[1]</b> K. Lejaeghere et al., Science 351 (2016).<br>"
+ ],
+ "evaluatorReader": false
+ },
+ {
+ "id": "section8gjtcc",
+ "type": "section",
+ "title": "Binary systems\n",
+ "level": 3,
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+ "collapsed": true
+ },
+ {
+ "id": "codetRSclp",
+ "type": "code",
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+ "<img id=\"gif\" src=\"/home/beaker/test/errorbars/periodic_table_binaries.png\"/>"
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+ "[1]",
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+ ""
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- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<style type=\"text/css\">\n .phasediagram_instructions{\n font-size: 15px;\n } \n</style>\n<!-- Button trigger modal -->\n<button type=\"button\" class=\"btn btn-default\" data-toggle=\"modal\" data-target=\"#phasediagram-motivation-modal\">\n Explanation\n</button>\n\n<!-- Modal -->\n<div class=\"modal fade\" id=\"phasediagram-motivation-modal\" tabindex=\"-1\" role=\"dialog\" aria-labelledby=\"phasediagram-motivation-modal-label\" style=\"display: none;\">\n <div class=\"modal-dialog modal-lg\" role=\"document\">\n <div class=\"modal-content\">\n <div class=\"modal-header\">\n <button type=\"button\" class=\"close\" data-dismiss=\"modal\" aria-label=\"Close\"><span aria-hidden=\"true\">×</span></button>\n <h4 class=\"modal-title\" id=\"phasediagram-motivation-modal-label\">Explanation</h4>\n <div style=\"max-width: 800px;\">\nThe interface below allows you to explore the error due to numerical settings for the 71 elementary solids and the 82 binary systems. Use the drop-down menus to choose a code, a property, and the (code-specific) numerical settings; the <i>Add el. solids/binaries</i> buttons then generate the plots. The upper plots show the errors (deviations) with respect to highly converged settings for the elemental solids (left) and binaries (right). For the elemental solids, an additional, color-coded periodic table is shown below. The color of the elements relates to the error.<br>\nIt is possible to inspect errors/deviations in total energy, relative energy, and cohesive energy (Drop down menu <i>Quantity</i>). Relative energies\nare computed as a total energy difference with respect to a cell volume increase of 5%. This allows to explore the effect of error cancellation. Additionally you can explore the error in the cohesive energy for the binary systems. We define the cohesive energy as the total energy of the binary systems minus the the total energy of its constituents in their elemental solid structure, devided by the number of atoms in the binary cell. \n<br><br>\n</div> \n </div>\n <div class=\"modal-body phasediagram_instructions\">\n\n </div>\n <div class=\"modal-footer\">\n <button type=\"button\" class=\"btn btn-default\" data-dismiss=\"modal\">Close</button>\n<!-- <button type=\"button\" class=\"btn btn-primary\">Save changes</button> -->\n </div>\n </div>\n </div>\n\n<div style=\"height: 3em;\"></div></div>"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<style type=\"text/css\">\n .phasediagram_instructions{\n font-size: 15px;\n } \n</style>\n<!-- Button trigger modal -->\n<button type=\"button\" class=\"btn btn-default\" data-toggle=\"modal\" data-target=\"#phasediagram-motivation-modal\">\n Explanation\n</button>\n\n<!-- Modal -->\n<div class=\"modal fade\" id=\"phasediagram-motivation-modal\" tabindex=\"-1\" role=\"dialog\" aria-labelledby=\"phasediagram-motivation-modal-label\">\n <div class=\"modal-dialog modal-lg\" role=\"document\">\n <div class=\"modal-content\">\n <div class=\"modal-header\">\n <button type=\"button\" class=\"close\" data-dismiss=\"modal\" aria-label=\"Close\"><span aria-hidden=\"true\">×</span></button>\n <h4 class=\"modal-title\" id=\"phasediagram-motivation-modal-label\">Explanation</h4>\n <div style=\"max-width: 800px;\">\nThe interface below allows you to explore the error due to numerical settings for the 71 elementary solids and the 82 binary systems. Use the drop-down menus to choose a code, a property, and the (code-specific) numerical settings; the <i>Add el. solids/binaries</i> buttons then generate the plots. The upper plots show the errors (deviations) with respect to highly converged settings for the elemental solids (left) and binaries (right). For the elemental solids, an additional, color-coded periodic table is shown below. The color of the elements relates to the error.<br>\nIt is possible to inspect errors/deviations in total energy, relative energy, and cohesive energy (Drop down menu <i>Quantity</i>). Relative energies\nare computed as a total energy difference with respect to a cell volume increase of 5%. This allows to explore the effect of error cancellation. Additionally you can explore the error in the cohesive energy for the binary systems. We define the cohesive energy as the total energy of the binary systems minus the the total energy of its constituents in their elemental solid structure, devided by the number of atoms in the binary cell. \n<br><br>\n</div> \n </div>\n <div class=\"modal-body phasediagram_instructions\">\n\n </div>\n <div class=\"modal-footer\">\n <button type=\"button\" class=\"btn btn-default\" data-dismiss=\"modal\">Close</button>\n<!-- <button type=\"button\" class=\"btn btn-primary\">Save changes</button> -->\n </div>\n </div>\n </div>\n\n<div style=\"height: 3em;\"></div>"
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
@@ -651,7 +992,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\n // Adds an option to a dropdown menu\n function addDropdownChoice(dropdown, value, content) {\n var el = document.createElement('option');\n el.value = value;\n el.innerHTML = content\n dropdown.appendChild(el);\n }\n \n \n function errorUpdateForm() {\n var code = document.getElementById(\"errorbar_code\").value;\n \n var dprec = document.getElementById(\"errorbar_precision_name\");\n var pprec = document.getElementById(\"errorbar_precision\"); pprec.innerHTML = '';\n var prel = document.getElementById(\"errorbar_relativity\"); prel.innerHTML = '';\n var ptiers = document.getElementById(\"errorbar_tiers\"); ptiers.innerHTML = '';\n var pxc = document.getElementById(\"errorbar_xcfunctional\"); pxc.innerHTML = '';\n\n switch(code) {\n case \"VASP\": \n dprec.innerHTML = 'Precision:';\n\n addDropdownChoice(pprec, \"Low\", \"Low\");\n addDropdownChoice(pprec, \"Normal\", \"Normal\");\n addDropdownChoice(pprec, \"Accurate\", \"Accurate\");\n addDropdownChoice(pxc, \"PBE\", \"PBE\");\n addDropdownChoice(pxc, \"LDA\", \"LDA\");\n break;\n \n case \"FHI-aims\": \n dprec.innerHTML = 'Integration grid';\n\n addDropdownChoice(pprec, \"light\", \"light\");\n addDropdownChoice(pprec, \"tight\", \"tight\");\n addDropdownChoice(pprec, \"really_tight\", \"really tight\");\n addDropdownChoice(prel, \"atomic_zora\", \"atomic zora\");\n addDropdownChoice(prel, \"zora\", \"zora\");\n addDropdownChoice(ptiers, \"minimal\", \"minimal\");\n addDropdownChoice(ptiers, \"standard\", \"standard\");\n addDropdownChoice(ptiers, \"tier1\", \"tier1\");\n addDropdownChoice(ptiers, \"tier2\", \"tier2\");\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n case \"exciting\": \n dprec.innerHTML = '';\n\n\n addDropdownChoice(pxc, \"pbe\", \"pbe\");\n\n break;\n \n case \"GPAW\": \n dprec.innerHTML = 'PW cutoff:';\n\n addDropdownChoice(pprec, \"300\", \"300\");\n addDropdownChoice(pprec, \"400\", \"400\");\n addDropdownChoice(pprec, \"500\", \"500\");\n addDropdownChoice(pprec, \"600\", \"600\");\n addDropdownChoice(pprec, \"700\", \"700\");\n addDropdownChoice(pprec, \"800\", \"800\");\n addDropdownChoice(pprec, \"900\", \"900\");\n addDropdownChoice(pprec, \"1000\", \"1000\");\n addDropdownChoice(pprec, \"1100\", \"1100\");\n addDropdownChoice(pprec, \"1200\", \"1100\");\n addDropdownChoice(pprec, \"1300\", \"1100\");\n addDropdownChoice(pprec, \"1400\", \"1100\");\n addDropdownChoice(pprec, \"1500\", \"1100\");\n\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n\n }\n }\n\n\n\n \n function add_monomers() {\n beaker.ctrl_xc = document.getElementById(\"errorbar_xcfunctional\").value;\n beaker.ctrl_kpt = document.getElementById(\"errorbar_kdensity\").value;\n beaker.ctrl_prec = document.getElementById(\"errorbar_precision\").value;\n beaker.ctrl_tiers = document.getElementById(\"errorbar_tiers\").value;\n beaker.ctrl_rel = document.getElementById(\"errorbar_relativity\").value;\n beaker.ctrl_quant = document.getElementById(\"errorbar_quantity\").value;\n beaker.ctrl_code = document.getElementById(\"errorbar_code\").value;\n beaker.ctrl_button = 1\n beaker.evaluate(\"exe_cell\");\n beaker.evaluate(\"ptablecell\");\n }\n function clear_last() {\n beaker.ctrl_button = 2\n beaker.evaluate(\"exe_cell\");\n }\n function clear_plot() {\n beaker.ctrl_button = 3\n beaker.evaluate(\"exe_cell\");\n }\n function add_binaries() {\n beaker.ctrl_xc = document.getElementById(\"errorbar_xcfunctional\").value;\n beaker.ctrl_kpt = document.getElementById(\"errorbar_kdensity\").value;\n beaker.ctrl_prec = document.getElementById(\"errorbar_precision\").value;\n beaker.ctrl_tiers = document.getElementById(\"errorbar_tiers\").value;\n beaker.ctrl_rel = document.getElementById(\"errorbar_relativity\").value;\n beaker.ctrl_quant = document.getElementById(\"errorbar_quantity\").value;\n beaker.ctrl_code = document.getElementById(\"errorbar_code\").value;\n beaker.ctrl_button = 4\n beaker.evaluate(\"exe_cell\");\n }\n function clear_last_bins() {\n beaker.ctrl_button = 5\n beaker.evaluate(\"exe_cell\");\n }\n function clear_plot_bins() {\n beaker.ctrl_button = 6\n beaker.evaluate(\"exe_cell\");\n }\n</script>\n\n<style type=\"text/css\">\n \n .error_table th { font-weight: bold; padding-right: 2ex; }\n .error_table td input { margin-right: 1ex; }\n \n</style>\n\n<!-- Controls area -->\n\n<div class=\"error_control\">\n <table class=\"error_table\">\n \n <tbody><tr>\n <th>XC-Functional:</th>\n <td>\n <select id=\"errorbar_xcfunctional\">\n <option value=\"pbe\" selected=\"\">PBE</option>\n <option value=\"pw-lda\">LDA</option>\n </select>\n </td>\n <td id=\"errorbar_xcfunctional_description\" style=\"white-space: pre;\"></td>\n <th>k-point density:</th>\n <td>\n <select id=\"errorbar_kdensity\">\n <option value=\"2\">2</option>\n <option value=\"4\">4</option> \n <option value=\"8\" selected=\"\">8</option> \n </select>\n </td>\n <td id=\"errorbar_kdensity_description\" style=\"white-space: pre;\"></td>\n <th id=\"errorbar_precision_name\">PW cutoff:</th>\n <td>\n <select id=\"errorbar_precision\">\n <option value=\"300\">300</option>\n <option value=\"400\">400</option>\n <option value=\"500\">500</option>\n <option value=\"600\" selected=\"\">600</option>\n <option value=\"700\">700</option>\n <option value=\"800\">800</option>\n <option value=\"900\">900</option>\n <option value=\"1000\">1000</option>\n <option value=\"1100\">1100</option>\n <option value=\"1200\">1200</option>\n <option value=\"1300\">1300</option>\n <option value=\"1400\">1400</option>\n <option value=\"1500\">1500</option> \n </select>\n </td>\n <td id=\"errorbar_precision_description\" style=\"white-space: pre;\"></td>\n </tr>\n <tr>\n <th>Tiers:</th>\n <td><select id=\"errorbar_tiers\"><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_tiers_description\" style=\"white-space: pre;\"></td>\n <th>Relativity treatment:</th>\n <td><select id=\"errorbar_relativity\"><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_relativity_description\" style=\"white-space: pre;\"></td>\n <th>Code:</th>\n <td><select id=\"errorbar_code\" onchange=\"errorUpdateForm()\">\n <option value=\"GPAW\">GPAW</option>\n <option value=\"FHI-aims\">FHI-aims</option>\n <option value=\"VASP\">VASP</option>\n <option value=\"exciting\">exciting</option> \n </select></td>\n <td id=\"errorbar_code_description\" style=\"white-space: pre;\"></td>\n </tr> \n \n <tr>\n <th>Quantity:</th>\n <td><select id=\"errorbar_quantity\">\n <option value=\"E_tot\">Total Energy</option>\n <option value=\"relR\">relative Energy</option>\n <option value=\"E_coh\">Cohesive Energy (binaries)</option>\n </select></td>\n <td id=\"errorbar_quantity_description\" style=\"white-space: pre;\"></td> \n \n\n\n </tr>\n \n </tbody></table>\n \n <table class=\"error_table\">\n \n <tbody><tr>\n <th><button type=\"button\" class=\"btn btn-primary\" style=\"margin-top: 2ex;\" onclick=\"add_monomers();\">Add el. solids</button></th>\n <th><button type=\"button\" class=\"btn clear-primary\" style=\"margin-top: 2ex;\" onclick=\"clear_plot();\">Clear el. solids </button></th>\n <th><button type=\"button\" class=\"btn clearlast-primary\" style=\"margin-top: 2ex;\" onclick=\"clear_last();\">Clear last el. solids</button></th>\n <th><button type=\"button\" class=\"btn btn-secondary\" style=\"margin-top: 2ex;\" onclick=\"add_binaries();\">Add binaries</button></th>\n <th><button type=\"button\" class=\"btn clear-secondary\" style=\"margin-top: 2ex;\" onclick=\"clear_plot_bins();\">Clear binaries</button></th>\n <th><button type=\"button\" class=\"btn clearlast-secondary\" style=\"margin-top: 2ex;\" onclick=\"clear_last_bins();\">Clear last binaries</button></th>\n </tr>\n </tbody></table>\n</div>"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\n // Adds an option to a dropdown menu\n function addDropdownChoice(dropdown, value, content) {\n var el = document.createElement('option');\n el.value = value;\n el.innerHTML = content\n dropdown.appendChild(el);\n }\n \n \n function errorUpdateForm() {\n var code = document.getElementById(\"errorbar_code\").value;\n \n var dprec = document.getElementById(\"errorbar_precision_name\");\n var pprec = document.getElementById(\"errorbar_precision\"); pprec.innerHTML = '';\n var prel = document.getElementById(\"errorbar_relativity\"); prel.innerHTML = '';\n var ptiers = document.getElementById(\"errorbar_tiers\"); ptiers.innerHTML = '';\n var pxc = document.getElementById(\"errorbar_xcfunctional\"); pxc.innerHTML = '';\n\n switch(code) {\n case \"VASP\": \n dprec.innerHTML = 'Precision:';\n\n addDropdownChoice(pprec, \"Low\", \"Low\");\n addDropdownChoice(pprec, \"Normal\", \"Normal\");\n addDropdownChoice(pprec, \"Accurate\", \"Accurate\");\n addDropdownChoice(pxc, \"PBE\", \"PBE\");\n addDropdownChoice(pxc, \"LDA\", \"LDA\");\n break;\n \n case \"FHI-aims\": \n dprec.innerHTML = 'Integration grid';\n\n addDropdownChoice(pprec, \"light\", \"light\");\n addDropdownChoice(pprec, \"tight\", \"tight\");\n addDropdownChoice(pprec, \"really_tight\", \"really tight\");\n addDropdownChoice(prel, \"atomic_zora\", \"atomic zora\");\n addDropdownChoice(prel, \"zora\", \"zora\");\n addDropdownChoice(ptiers, \"minimal\", \"minimal\");\n addDropdownChoice(ptiers, \"standard\", \"standard\");\n addDropdownChoice(ptiers, \"tier1\", \"tier1\");\n addDropdownChoice(ptiers, \"tier2\", \"tier2\");\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n case \"exciting\": \n dprec.innerHTML = '';\n\n\n addDropdownChoice(pxc, \"pbe\", \"pbe\");\n\n break;\n \n case \"GPAW\": \n dprec.innerHTML = 'PW cutoff:';\n\n addDropdownChoice(pprec, \"300\", \"300\");\n addDropdownChoice(pprec, \"400\", \"400\");\n addDropdownChoice(pprec, \"500\", \"500\");\n addDropdownChoice(pprec, \"600\", \"600\");\n addDropdownChoice(pprec, \"700\", \"700\");\n addDropdownChoice(pprec, \"800\", \"800\");\n addDropdownChoice(pprec, \"900\", \"900\");\n addDropdownChoice(pprec, \"1000\", \"1000\");\n addDropdownChoice(pprec, \"1100\", \"1100\");\n addDropdownChoice(pprec, \"1200\", \"1100\");\n addDropdownChoice(pprec, \"1300\", \"1100\");\n addDropdownChoice(pprec, \"1400\", \"1100\");\n addDropdownChoice(pprec, \"1500\", \"1100\");\n\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n\n }\n }\n\n\n\n \n function add_monomers() {\n beaker.ctrl_xc = document.getElementById(\"errorbar_xcfunctional\").value;\n beaker.ctrl_kpt = document.getElementById(\"errorbar_kdensity\").value;\n beaker.ctrl_prec = document.getElementById(\"errorbar_precision\").value;\n beaker.ctrl_tiers = document.getElementById(\"errorbar_tiers\").value;\n beaker.ctrl_rel = document.getElementById(\"errorbar_relativity\").value;\n beaker.ctrl_quant = document.getElementById(\"errorbar_quantity\").value;\n beaker.ctrl_code = document.getElementById(\"errorbar_code\").value;\n beaker.ctrl_button = 1\n beaker.evaluate(\"exe_cell\");\n beaker.evaluate(\"ptablecell\");\n }\n function clear_last() {\n beaker.ctrl_button = 2\n beaker.evaluate(\"exe_cell\");\n }\n function clear_plot() {\n beaker.ctrl_button = 3\n beaker.evaluate(\"exe_cell\");\n }\n function add_binaries() {\n beaker.ctrl_xc = document.getElementById(\"errorbar_xcfunctional\").value;\n beaker.ctrl_kpt = document.getElementById(\"errorbar_kdensity\").value;\n beaker.ctrl_prec = document.getElementById(\"errorbar_precision\").value;\n beaker.ctrl_tiers = document.getElementById(\"errorbar_tiers\").value;\n beaker.ctrl_rel = document.getElementById(\"errorbar_relativity\").value;\n beaker.ctrl_quant = document.getElementById(\"errorbar_quantity\").value;\n beaker.ctrl_code = document.getElementById(\"errorbar_code\").value;\n beaker.ctrl_button = 4\n beaker.evaluate(\"exe_cell\");\n }\n function clear_last_bins() {\n beaker.ctrl_button = 5\n beaker.evaluate(\"exe_cell\");\n }\n function clear_plot_bins() {\n beaker.ctrl_button = 6\n beaker.evaluate(\"exe_cell\");\n }\n</script>\n\n<style type=\"text/css\">\n \n .error_table th { font-weight: bold; padding-right: 2ex; }\n .error_table td input { margin-right: 1ex; }\n \n</style>\n\n<!-- Controls area -->\n\n<div class=\"error_control\">\n <table class=\"error_table\">\n \n <tr>\n <th>XC-Functional:</th>\n <td>\n <select id=\"errorbar_xcfunctional\">\n <option value=\"pbe\" selected>PBE</option>\n <option value=\"pw-lda\">LDA</option>\n </select>\n </td>\n <td id=\"errorbar_xcfunctional_description\" style=\"white-space: pre;\"></td>\n <th>k-point density:</th>\n <td>\n <select id=\"errorbar_kdensity\" >\n <option value=\"2\">2</option>\n <option value=\"4\">4</option> \n <option value=\"8\" selected>8</option> \n </select>\n </td>\n <td id=\"errorbar_kdensity_description\" style=\"white-space: pre;\"></td>\n <th id=\"errorbar_precision_name\">PW cutoff:</th>\n <td>\n <select id=\"errorbar_precision\" >\n <option value=\"300\">300</option>\n <option value=\"400\">400</option>\n <option value=\"500\">500</option>\n <option value=\"600\" selected>600</option>\n <option value=\"700\">700</option>\n <option value=\"800\">800</option>\n <option value=\"900\">900</option>\n <option value=\"1000\">1000</option>\n <option value=\"1100\">1100</option>\n <option value=\"1200\">1200</option>\n <option value=\"1300\">1300</option>\n <option value=\"1400\">1400</option>\n <option value=\"1500\">1500</option> \n </select>\n </td>\n <td id=\"errorbar_precision_description\" style=\"white-space: pre;\"></td>\n </tr>\n <tr>\n <th>Tiers:</th>\n <td><select id=\"errorbar_tiers\" ><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_tiers_description\" style=\"white-space: pre;\"></td>\n <th>Relativity treatment:</th>\n <td><select id=\"errorbar_relativity\" ><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_relativity_description\" style=\"white-space: pre;\"></td>\n <th>Code:</th>\n <td><select id=\"errorbar_code\" onchange=\"errorUpdateForm()\">\n <option value=\"GPAW\">GPAW</option>\n <option value=\"FHI-aims\">FHI-aims</option>\n <option value=\"VASP\">VASP</option>\n <option value=\"exciting\">exciting</option> \n </select></td>\n <td id=\"errorbar_code_description\" style=\"white-space: pre;\"></td>\n </tr> \n \n <tr>\n <th>Quantity:</th>\n <td><select id=\"errorbar_quantity\">\n <option value=\"E_tot\">Total Energy</option>\n <option value=\"relR\">relative Energy</option>\n <option value=\"E_coh\">Cohesive Energy (binaries)</option>\n </select></td>\n <td id=\"errorbar_quantity_description\" style=\"white-space: pre;\"></td> \n \n\n\n </tr>\n \n </table>\n \n <table class=\"error_table\">\n \n <tr>\n <th><button type=\"button\" class=\"btn btn-primary\" style=\"margin-top: 2ex;\" onclick=\"add_monomers();\">Add el. solids</button></th>\n <th><button type=\"button\" class=\"btn clear-primary\" style=\"margin-top: 2ex;\" onclick=\"clear_plot();\">Clear el. solids </button></th>\n <th><button type=\"button\" class=\"btn clearlast-primary\" style=\"margin-top: 2ex;\" onclick=\"clear_last();\">Clear last el. solids</button></th>\n <th><button type=\"button\" class=\"btn btn-secondary\" style=\"margin-top: 2ex;\" onclick=\"add_binaries();\">Add binaries</button></th>\n <th><button type=\"button\" class=\"btn clear-secondary\" style=\"margin-top: 2ex;\" onclick=\"clear_plot_bins();\">Clear binaries</button></th>\n <th><button type=\"button\" class=\"btn clearlast-secondary\" style=\"margin-top: 2ex;\" onclick=\"clear_last_bins();\">Clear last binaries</button></th>\n </tr>\n </table>\n</div>"
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
@@ -1259,7 +1600,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\n \n function add_estimate_plot() { \n beaker.ctrl_xc_estimate = document.getElementById(\"errorbar_estimate_xcfunctional\").value;\n beaker.ctrl_kpt_estimate = 8;\n beaker.ctrl_prec_estimate = document.getElementById(\"errorbar_estimate_precision\").value;\n beaker.ctrl_tiers_estimate = document.getElementById(\"errorbar_estimate_tiers\").value;\n beaker.ctrl_rel_estimate = document.getElementById(\"errorbar_estimate_relativity\").value;\n beaker.ctrl_pred_estimate = 1;\n beaker.ctrl_quant_estimate = document.getElementById(\"errorbar_estimate_quantity\").value;\n beaker.ctrl_code_estimate = document.getElementById(\"errorbar_estimate_code\").value;\n beaker.ctrl_button_estimate = 1\n beaker.evaluate(\"exe_cell_estimate\");\n }\n function clear_estimate_last() {\n beaker.ctrl_button_estimate = 2\n beaker.evaluate(\"exe_cell_estimate\");\n }\n function clear_estimate_plot() {\n beaker.ctrl_button_estimate = 3\n beaker.evaluate(\"exe_cell_estimate\");\n }\n function error_estimateUpdateForm() {\n var code = document.getElementById(\"errorbar_estimate_code\").value;\n \n var dprec = document.getElementById(\"errorbar_estimate_precision_name\");\n var pprec = document.getElementById(\"errorbar_estimate_precision\"); pprec.innerHTML = '';\n var prel = document.getElementById(\"errorbar_estimate_relativity\"); prel.innerHTML = '';\n var ptiers = document.getElementById(\"errorbar_estimate_tiers\"); ptiers.innerHTML = '';\n var pxc = document.getElementById(\"errorbar_estimate_xcfunctional\"); pxc.innerHTML = '';\n\n switch(code) {\n case \"VASP\": \n dprec.innerHTML = 'Precision:';\n\n addDropdownChoice(pprec, \"Low\", \"Low\");\n addDropdownChoice(pprec, \"Normal\", \"Normal\");\n addDropdownChoice(pprec, \"Accurate\", \"Accurate\");\n addDropdownChoice(pxc, \"PBE\", \"PBE\");\n addDropdownChoice(pxc, \"LDA\", \"LDA\");\n break;\n \n case \"FHI-aims\": \n dprec.innerHTML = 'Integration grid:';\n\n addDropdownChoice(pprec, \"light\", \"light\");\n addDropdownChoice(pprec, \"tight\", \"tight\");\n addDropdownChoice(pprec, \"really_tight\", \"really tight\");\n addDropdownChoice(prel, \"atomic_zora\", \"atomic zora\");\n addDropdownChoice(prel, \"zora\", \"zora\");\n addDropdownChoice(ptiers, \"minimal\", \"minimal\");\n addDropdownChoice(ptiers, \"standard\", \"standard\");\n addDropdownChoice(ptiers, \"tier1\", \"tier1\");\n addDropdownChoice(ptiers, \"tier2\", \"tier2\");\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n \n case \"GPAW\": \n dprec.innerHTML = 'PW cutoff:';\n\n addDropdownChoice(pprec, \"300\", \"300\");\n addDropdownChoice(pprec, \"400\", \"400\");\n addDropdownChoice(pprec, \"500\", \"500\");\n addDropdownChoice(pprec, \"600\", \"600\");\n addDropdownChoice(pprec, \"700\", \"700\");\n addDropdownChoice(pprec, \"800\", \"800\");\n addDropdownChoice(pprec, \"900\", \"900\");\n addDropdownChoice(pprec, \"1000\", \"1000\");\n addDropdownChoice(pprec, \"1100\", \"1100\");\n addDropdownChoice(pprec, \"1200\", \"1100\");\n addDropdownChoice(pprec, \"1300\", \"1100\");\n addDropdownChoice(pprec, \"1400\", \"1100\");\n addDropdownChoice(pprec, \"1500\", \"1100\");\n\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n\n }\n }\n\n\n\n</script>\n\n<style type=\"text/css\">\n \n .error_estimate_table th { font-weight: bold; padding-right: 2ex; }\n .error_estimate_table td input { margin-right: 1ex; }\n \n</style>\n\n<!-- Controls area -->\n\n<div class=\"error_estimate_control\">\n <table class=\"error_estimate_table\">\n \n <tbody><tr>\n <th>XC-Functional:</th>\n <td>\n <select id=\"errorbar_estimate_xcfunctional\">\n <option value=\"pbe\" selected=\"\">PBE</option>\n <option value=\"pw-lda\">LDA</option>\n </select>\n </td>\n <td id=\"errorbar_estimate_xcfunctional_description\" style=\"white-space: pre;\"></td>\n <th id=\"errorbar_estimate_precision_name\">PW cutoff:</th>\n <td>\n <select id=\"errorbar_estimate_precision\">\n <option value=\"300\">300</option>\n <option value=\"400\">400</option>\n <option value=\"500\">500</option>\n <option value=\"600\" selected=\"\">600</option>\n <option value=\"700\">700</option>\n <option value=\"800\">800</option>\n <option value=\"900\">900</option>\n <option value=\"1000\">1000</option>\n <option value=\"1100\">1100</option>\n <option value=\"1200\">1200</option>\n <option value=\"1300\">1300</option>\n <option value=\"1400\">1400</option>\n <option value=\"1500\">1500</option> \n </select>\n </td>\n <td id=\"errorbar_estimate_precision_description\" style=\"white-space: pre;\"></td>\n </tr>\n <tr>\n <th>Tiers:</th>\n <td><select id=\"errorbar_estimate_tiers\"><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_estimate_tiers_description\" style=\"white-space: pre;\"></td>\n <th>Relativity treatment:</th>\n <td><select id=\"errorbar_estimate_relativity\"><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_estimate_relativity_description\" style=\"white-space: pre;\"></td>\n\n </tr> \n \n <tr>\n <th>Quantity:</th>\n <td><select id=\"errorbar_estimate_quantity\">\n <option value=\"E_tot\">Total Energy</option>\n <option value=\"relR\">relative Energy</option>\n <option value=\"E_coh\">Cohesive Energy</option>\n </select></td>\n <td id=\"errorbar_estimate_quantity_description\" style=\"white-space: pre;\"></td> \n \n\n <th>Code:</th>\n <td><select id=\"errorbar_estimate_code\" onchange=\"error_estimateUpdateForm()\">\n <option value=\"GPAW\">GPAW</option> \n <option value=\"FHI-aims\">FHI-aims</option> \n <option value=\"VASP\">VASP</option>\n </select></td>\n <td id=\"errorbar_estimate_code_description\" style=\"white-space: pre;\"></td>\n </tr>\n \n </tbody></table>\n <table class=\"error_estimate_table\">\n \n <tbody><tr>\n <th><button type=\"button\" class=\"btn btn-primary\" style=\"margin-top: 2ex;\" onclick=\"add_estimate_plot();\">Compare Reference/Estimated Error in binaries</button></th>\n <th><button type=\"button\" class=\"btn clear-primary\" style=\"margin-top: 2ex;\" onclick=\"clear_estimate_plot();\">Clear plot</button></th>\n <th><button type=\"button\" class=\"btn clearlast-primary\" style=\"margin-top: 2ex;\" onclick=\"clear_estimate_last();\">Clear last set</button></th>\n\n </tr>\n </tbody></table> \n</div>\n\n"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\n \n function add_estimate_plot() { \n beaker.ctrl_xc_estimate = document.getElementById(\"errorbar_estimate_xcfunctional\").value;\n beaker.ctrl_kpt_estimate = 8;\n beaker.ctrl_prec_estimate = document.getElementById(\"errorbar_estimate_precision\").value;\n beaker.ctrl_tiers_estimate = document.getElementById(\"errorbar_estimate_tiers\").value;\n beaker.ctrl_rel_estimate = document.getElementById(\"errorbar_estimate_relativity\").value;\n beaker.ctrl_pred_estimate = 1;\n beaker.ctrl_quant_estimate = document.getElementById(\"errorbar_estimate_quantity\").value;\n beaker.ctrl_code_estimate = document.getElementById(\"errorbar_estimate_code\").value;\n beaker.ctrl_button_estimate = 1\n beaker.evaluate(\"exe_cell_estimate\");\n }\n function clear_estimate_last() {\n beaker.ctrl_button_estimate = 2\n beaker.evaluate(\"exe_cell_estimate\");\n }\n function clear_estimate_plot() {\n beaker.ctrl_button_estimate = 3\n beaker.evaluate(\"exe_cell_estimate\");\n }\n function error_estimateUpdateForm() {\n var code = document.getElementById(\"errorbar_estimate_code\").value;\n \n var dprec = document.getElementById(\"errorbar_estimate_precision_name\");\n var pprec = document.getElementById(\"errorbar_estimate_precision\"); pprec.innerHTML = '';\n var prel = document.getElementById(\"errorbar_estimate_relativity\"); prel.innerHTML = '';\n var ptiers = document.getElementById(\"errorbar_estimate_tiers\"); ptiers.innerHTML = '';\n var pxc = document.getElementById(\"errorbar_estimate_xcfunctional\"); pxc.innerHTML = '';\n\n switch(code) {\n case \"VASP\": \n dprec.innerHTML = 'Precision:';\n\n addDropdownChoice(pprec, \"Low\", \"Low\");\n addDropdownChoice(pprec, \"Normal\", \"Normal\");\n addDropdownChoice(pprec, \"Accurate\", \"Accurate\");\n addDropdownChoice(pxc, \"PBE\", \"PBE\");\n addDropdownChoice(pxc, \"LDA\", \"LDA\");\n break;\n \n case \"FHI-aims\": \n dprec.innerHTML = 'Integration grid:';\n\n addDropdownChoice(pprec, \"light\", \"light\");\n addDropdownChoice(pprec, \"tight\", \"tight\");\n addDropdownChoice(pprec, \"really_tight\", \"really tight\");\n addDropdownChoice(prel, \"atomic_zora\", \"atomic zora\");\n addDropdownChoice(prel, \"zora\", \"zora\");\n addDropdownChoice(ptiers, \"minimal\", \"minimal\");\n addDropdownChoice(ptiers, \"standard\", \"standard\");\n addDropdownChoice(ptiers, \"tier1\", \"tier1\");\n addDropdownChoice(ptiers, \"tier2\", \"tier2\");\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n \n case \"GPAW\": \n dprec.innerHTML = 'PW cutoff:';\n\n addDropdownChoice(pprec, \"300\", \"300\");\n addDropdownChoice(pprec, \"400\", \"400\");\n addDropdownChoice(pprec, \"500\", \"500\");\n addDropdownChoice(pprec, \"600\", \"600\");\n addDropdownChoice(pprec, \"700\", \"700\");\n addDropdownChoice(pprec, \"800\", \"800\");\n addDropdownChoice(pprec, \"900\", \"900\");\n addDropdownChoice(pprec, \"1000\", \"1000\");\n addDropdownChoice(pprec, \"1100\", \"1100\");\n addDropdownChoice(pprec, \"1200\", \"1100\");\n addDropdownChoice(pprec, \"1300\", \"1100\");\n addDropdownChoice(pprec, \"1400\", \"1100\");\n addDropdownChoice(pprec, \"1500\", \"1100\");\n\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n\n }\n }\n\n\n\n</script>\n\n<style type=\"text/css\">\n \n .error_estimate_table th { font-weight: bold; padding-right: 2ex; }\n .error_estimate_table td input { margin-right: 1ex; }\n \n</style>\n\n<!-- Controls area -->\n\n<div class=\"error_estimate_control\">\n <table class=\"error_estimate_table\">\n \n <tr>\n <th>XC-Functional:</th>\n <td>\n <select id=\"errorbar_estimate_xcfunctional\">\n <option value=\"pbe\" selected>PBE</option>\n <option value=\"pw-lda\">LDA</option>\n </select>\n </td>\n <td id=\"errorbar_estimate_xcfunctional_description\" style=\"white-space: pre;\"></td>\n <th id=\"errorbar_estimate_precision_name\">PW cutoff:</th>\n <td>\n <select id=\"errorbar_estimate_precision\" >\n <option value=\"300\">300</option>\n <option value=\"400\">400</option>\n <option value=\"500\">500</option>\n <option value=\"600\" selected>600</option>\n <option value=\"700\">700</option>\n <option value=\"800\">800</option>\n <option value=\"900\">900</option>\n <option value=\"1000\">1000</option>\n <option value=\"1100\">1100</option>\n <option value=\"1200\">1200</option>\n <option value=\"1300\">1300</option>\n <option value=\"1400\">1400</option>\n <option value=\"1500\">1500</option> \n </select>\n </td>\n <td id=\"errorbar_estimate_precision_description\" style=\"white-space: pre;\"></td>\n </tr>\n <tr>\n <th>Tiers:</th>\n <td><select id=\"errorbar_estimate_tiers\" ><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_estimate_tiers_description\" style=\"white-space: pre;\"></td>\n <th>Relativity treatment:</th>\n <td><select id=\"errorbar_estimate_relativity\" ><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_estimate_relativity_description\" style=\"white-space: pre;\"></td>\n\n </tr> \n \n <tr>\n <th>Quantity:</th>\n <td><select id=\"errorbar_estimate_quantity\">\n <option value=\"E_tot\">Total Energy</option>\n <option value=\"relR\">relative Energy</option>\n <option value=\"E_coh\">Cohesive Energy</option>\n </select></td>\n <td id=\"errorbar_estimate_quantity_description\" style=\"white-space: pre;\"></td> \n \n\n <th>Code:</th>\n <td><select id=\"errorbar_estimate_code\" onchange=\"error_estimateUpdateForm()\">\n <option value=\"GPAW\">GPAW</option> \n <option value=\"FHI-aims\">FHI-aims</option> \n <option value=\"VASP\">VASP</option>\n </select></td>\n <td id=\"errorbar_estimate_code_description\" style=\"white-space: pre;\"></td>\n </tr>\n \n </table>\n <table class=\"error_estimate_table\">\n \n <tr>\n <th><button type=\"button\" class=\"btn btn-primary\" style=\"margin-top: 2ex;\" onclick=\"add_estimate_plot();\">Compare Reference/Estimated Error in binaries</button></th>\n <th><button type=\"button\" class=\"btn clear-primary\" style=\"margin-top: 2ex;\" onclick=\"clear_estimate_plot();\">Clear plot</button></th>\n <th><button type=\"button\" class=\"btn clearlast-primary\" style=\"margin-top: 2ex;\" onclick=\"clear_estimate_last();\">Clear last set</button></th>\n\n </tr>\n </table> \n</div>\n\n"
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
@@ -1495,7 +1836,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<style type=\"text/css\">\n .val_instructions{\n font-size: 15px;\n } \n</style>\n<!-- Button trigger modal -->\n<button type=\"button\" class=\"btn btn-default\" data-toggle=\"modal\" data-target=\"#val-motivation-modal\">\n Explanation\n</button>\n\n<!-- Modal -->\n<div class=\"modal fade\" id=\"val-motivation-modal\" tabindex=\"-1\" role=\"dialog\" aria-labelledby=\"phasediagram-motivation-modal-label\">\n <div class=\"modal-dialog modal-lg\" role=\"document\">\n <div class=\"modal-content\">\n <div class=\"modal-header\">\n <button type=\"button\" class=\"close\" data-dismiss=\"modal\" aria-label=\"Close\"><span aria-hidden=\"true\">×</span></button>\n <h4 class=\"modal-title\" id=\"val-motivation-modal-label\">Instructions</h4>\n <div style=\"max-width: 800px;\">\n <br><br>\nEnter the formula of a specific system and calculate the error for a set of numerical settings from the results of the elementary solids with respect to a well converged reference,. The numerical settings and the electronic structure code can be selected in the input mask below.<br>\n The settings for the reference calculations are:<br>\n -VASP: 8 k-points\\cdot\\AA{}, Accurate<br>\n -exciting: 8 k-points\\cdot\\AA{}<br>\n -GPAW: 8 k-points\\cdot\\AA{}, 1600eV (PW cutoff)<br>\n -FHI-aims: 8 k-points\\cdot\\AA{}, really tight, tier2<br>\n <br><br>\n</div> \n </div>\n <div class=\"modal-body val_instructions\">\n\n </div>\n <div class=\"modal-footer\">\n <button type=\"button\" class=\"btn btn-default\" data-dismiss=\"modal\">Close</button>\n<!-- <button type=\"button\" class=\"btn btn-primary\">Save changes</button> -->\n </div>\n </div>\n </div>\n\n<div style=\"height: 3em;\"></div></div>"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<style type=\"text/css\">\n .val_instructions{\n font-size: 15px;\n } \n</style>\n<!-- Button trigger modal -->\n<button type=\"button\" class=\"btn btn-default\" data-toggle=\"modal\" data-target=\"#val-motivation-modal\">\n Explanation\n</button>\n\n<!-- Modal -->\n<div class=\"modal fade\" id=\"val-motivation-modal\" tabindex=\"-1\" role=\"dialog\" aria-labelledby=\"phasediagram-motivation-modal-label\">\n <div class=\"modal-dialog modal-lg\" role=\"document\">\n <div class=\"modal-content\">\n <div class=\"modal-header\">\n <button type=\"button\" class=\"close\" data-dismiss=\"modal\" aria-label=\"Close\"><span aria-hidden=\"true\">×</span></button>\n <h4 class=\"modal-title\" id=\"val-motivation-modal-label\">Instructions</h4>\n <div style=\"max-width: 800px;\">\n <br><br>\nEnter the formula of a specific system and calculate the error for a set of numerical settings from the results of the elementary solids with respect to a well converged reference,. The numerical settings and the electronic structure code can be selected in the input mask below.<br>\n The settings for the reference calculations are:<br>\n -VASP: 8 k-points\\cdot\\AA{}, Accurate<br>\n -exciting: 8 k-points\\cdot\\AA{}<br>\n -GPAW: 8 k-points\\cdot\\AA{}, 1600eV (PW cutoff)<br>\n -FHI-aims: 8 k-points\\cdot\\AA{}, really tight, tier2<br>\n <br><br>\n</div> \n </div>\n <div class=\"modal-body val_instructions\">\n\n </div>\n <div class=\"modal-footer\">\n <button type=\"button\" class=\"btn btn-default\" data-dismiss=\"modal\">Close</button>\n<!-- <button type=\"button\" class=\"btn btn-primary\">Save changes</button> -->\n </div>\n </div>\n </div>\n\n<div style=\"height: 3em;\"></div>"
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
@@ -1690,7 +2031,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\n \n function process_form() {\n beaker.query = $('#query').val(); \n beaker.ctrl_val_xc = document.getElementById(\"errorbar_val_xcfunctional\").value;\n beaker.ctrl_val_kpt = 8;\n beaker.ctrl_val_prec = document.getElementById(\"errorbar_val_precision\").value;\n beaker.ctrl_val_tiers = document.getElementById(\"errorbar_val_tiers\").value;\n beaker.ctrl_val_rel = document.getElementById(\"errorbar_val_relativity\").value;\n beaker.ctrl_val_pred = 1;\n beaker.ctrl_val_quant = document.getElementById(\"errorbar_val_quantity\").value;\n beaker.ctrl_val_code = document.getElementById(\"errorbar_val_code\").value;\n beaker.evaluate(\"process_formula_cell\");\n }\n \n function error_valUpdateForm() {\n var code = document.getElementById(\"errorbar_val_code\").value;\n \n var dprec = document.getElementById(\"errorbar_val_precision_name\");\n var pprec = document.getElementById(\"errorbar_val_precision\"); pprec.innerHTML = '';\n var prel = document.getElementById(\"errorbar_val_relativity\"); prel.innerHTML = '';\n var ptiers = document.getElementById(\"errorbar_val_tiers\"); ptiers.innerHTML = '';\n var pxc = document.getElementById(\"errorbar_val_xcfunctional\"); pxc.innerHTML = '';\n\n switch(code) {\n case \"VASP\": \n dprec.innerHTML = 'Precision:';\n\n addDropdownChoice(pprec, \"Low\", \"Low\");\n addDropdownChoice(pprec, \"Normal\", \"Normal\");\n addDropdownChoice(pprec, \"Accurate\", \"Accurate\");\n addDropdownChoice(pxc, \"PBE\", \"PBE\");\n addDropdownChoice(pxc, \"LDA\", \"LDA\");\n break;\n \n case \"FHI-aims\": \n dprec.innerHTML = 'Integration grid:';\n\n addDropdownChoice(pprec, \"light\", \"light\");\n addDropdownChoice(pprec, \"tight\", \"tight\");\n addDropdownChoice(pprec, \"really_tight\", \"really tight\");\n addDropdownChoice(prel, \"atomic_zora\", \"atomic zora\");\n addDropdownChoice(prel, \"zora\", \"zora\");\n addDropdownChoice(ptiers, \"minimal\", \"minimal\");\n addDropdownChoice(ptiers, \"standard\", \"standard\");\n addDropdownChoice(ptiers, \"tier1\", \"tier1\");\n addDropdownChoice(ptiers, \"tier2\", \"tier2\");\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n \n case \"GPAW\": \n dprec.innerHTML = 'PW cutoff:';\n\n addDropdownChoice(pprec, \"300\", \"300\");\n addDropdownChoice(pprec, \"400\", \"400\");\n addDropdownChoice(pprec, \"500\", \"500\");\n addDropdownChoice(pprec, \"600\", \"600\");\n addDropdownChoice(pprec, \"700\", \"700\");\n addDropdownChoice(pprec, \"800\", \"800\");\n addDropdownChoice(pprec, \"900\", \"900\");\n addDropdownChoice(pprec, \"1000\", \"1000\");\n addDropdownChoice(pprec, \"1100\", \"1100\");\n addDropdownChoice(pprec, \"1200\", \"1100\");\n addDropdownChoice(pprec, \"1300\", \"1100\");\n addDropdownChoice(pprec, \"1400\", \"1100\");\n addDropdownChoice(pprec, \"1500\", \"1100\");\n\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n\n }\n }\n\n\n\n</script>\n\n<style type=\"text/css\">\n \n .error_val_table th { font-weight: bold; padding-right: 2ex; }\n .error_val_table td input { margin-right: 1ex; }\n \n</style>\n\n<!-- Controls area -->\n\n<div class=\"error_val_control\">\n <table class=\"error_val_table\">\n \n <tbody><tr>\n <th>XC-Functional:</th>\n <td>\n <select id=\"errorbar_val_xcfunctional\">\n <option value=\"pbe\" selected=\"\">PBE</option>\n <option value=\"pw-lda\">LDA</option>\n </select>\n </td>\n <td id=\"errorbar_val_xcfunctional_description\" style=\"white-space: pre;\"></td>\n <th id=\"errorbar_val_precision_name\">PW cutoff:</th>\n <td>\n <select id=\"errorbar_val_precision\">\n <option value=\"300\">300</option>\n <option value=\"400\">400</option>\n <option value=\"500\">500</option>\n <option value=\"600\" selected=\"\">600</option>\n <option value=\"700\">700</option>\n <option value=\"800\">800</option>\n <option value=\"900\">900</option>\n <option value=\"1000\">1000</option>\n <option value=\"1100\">1100</option>\n <option value=\"1200\">1200</option>\n <option value=\"1300\">1300</option>\n <option value=\"1400\">1400</option>\n <option value=\"1500\">1500</option> \n </select>\n </td>\n <td id=\"errorbar_val_precision_description\" style=\"white-space: pre;\"></td>\n </tr>\n <tr>\n <th>Tiers:</th>\n <td><select id=\"errorbar_val_tiers\"><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_val_tiers_description\" style=\"white-space: pre;\"></td>\n <th>Relativity treatment:</th>\n <td><select id=\"errorbar_val_relativity\"><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_val_relativity_description\" style=\"white-space: pre;\"></td>\n\n </tr> \n \n <tr>\n <th>Quantity:</th>\n <td><select id=\"errorbar_val_quantity\">\n <option value=\"E_tot\">Total Energy</option>\n <option value=\"relR\">relative Energy</option>\n </select></td>\n <td id=\"errorbar_val_quantity_description\" style=\"white-space: pre;\"></td> \n \n\n <th>Code:</th>\n <td><select id=\"errorbar_val_code\" onchange=\"error_valUpdateForm()\">\n <option value=\"GPAW\">GPAW</option> \n <option value=\"FHI-aims\">FHI-aims</option>\n <option value=\"VASP\">VASP</option> \n </select></td>\n <td id=\"errorbar_val_code_description\" style=\"white-space: pre;\"></td>\n </tr>\n \n </tbody></table>\n \n</div>\n\n<br><br>\n<p>Enter: Formula:</p>\n\n<p>\n <input id=\"query\" value=\"H2\" size=\"40\" onkeydown=\"if (event.keyCode == 13) process_form()\" type=\"text\">\n</p>\n<p>Examples:</p>\n<p>\n <fontsize=4>\n<code>O2</code> <br>\n<code>FePO4</code>\n\n</fontsize=4></p>\n<button onclick=\"process_form()\"> Estimate error </button>\n\n"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\n \n function process_form() {\n beaker.query = $('#query').val(); \n beaker.ctrl_val_xc = document.getElementById(\"errorbar_val_xcfunctional\").value;\n beaker.ctrl_val_kpt = 8;\n beaker.ctrl_val_prec = document.getElementById(\"errorbar_val_precision\").value;\n beaker.ctrl_val_tiers = document.getElementById(\"errorbar_val_tiers\").value;\n beaker.ctrl_val_rel = document.getElementById(\"errorbar_val_relativity\").value;\n beaker.ctrl_val_pred = 1;\n beaker.ctrl_val_quant = document.getElementById(\"errorbar_val_quantity\").value;\n beaker.ctrl_val_code = document.getElementById(\"errorbar_val_code\").value;\n beaker.evaluate(\"process_formula_cell\");\n }\n \n function error_valUpdateForm() {\n var code = document.getElementById(\"errorbar_val_code\").value;\n \n var dprec = document.getElementById(\"errorbar_val_precision_name\");\n var pprec = document.getElementById(\"errorbar_val_precision\"); pprec.innerHTML = '';\n var prel = document.getElementById(\"errorbar_val_relativity\"); prel.innerHTML = '';\n var ptiers = document.getElementById(\"errorbar_val_tiers\"); ptiers.innerHTML = '';\n var pxc = document.getElementById(\"errorbar_val_xcfunctional\"); pxc.innerHTML = '';\n\n switch(code) {\n case \"VASP\": \n dprec.innerHTML = 'Precision:';\n\n addDropdownChoice(pprec, \"Low\", \"Low\");\n addDropdownChoice(pprec, \"Normal\", \"Normal\");\n addDropdownChoice(pprec, \"Accurate\", \"Accurate\");\n addDropdownChoice(pxc, \"PBE\", \"PBE\");\n addDropdownChoice(pxc, \"LDA\", \"LDA\");\n break;\n \n case \"FHI-aims\": \n dprec.innerHTML = 'Integration grid:';\n\n addDropdownChoice(pprec, \"light\", \"light\");\n addDropdownChoice(pprec, \"tight\", \"tight\");\n addDropdownChoice(pprec, \"really_tight\", \"really tight\");\n addDropdownChoice(prel, \"atomic_zora\", \"atomic zora\");\n addDropdownChoice(prel, \"zora\", \"zora\");\n addDropdownChoice(ptiers, \"minimal\", \"minimal\");\n addDropdownChoice(ptiers, \"standard\", \"standard\");\n addDropdownChoice(ptiers, \"tier1\", \"tier1\");\n addDropdownChoice(ptiers, \"tier2\", \"tier2\");\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n \n case \"GPAW\": \n dprec.innerHTML = 'PW cutoff:';\n\n addDropdownChoice(pprec, \"300\", \"300\");\n addDropdownChoice(pprec, \"400\", \"400\");\n addDropdownChoice(pprec, \"500\", \"500\");\n addDropdownChoice(pprec, \"600\", \"600\");\n addDropdownChoice(pprec, \"700\", \"700\");\n addDropdownChoice(pprec, \"800\", \"800\");\n addDropdownChoice(pprec, \"900\", \"900\");\n addDropdownChoice(pprec, \"1000\", \"1000\");\n addDropdownChoice(pprec, \"1100\", \"1100\");\n addDropdownChoice(pprec, \"1200\", \"1100\");\n addDropdownChoice(pprec, \"1300\", \"1100\");\n addDropdownChoice(pprec, \"1400\", \"1100\");\n addDropdownChoice(pprec, \"1500\", \"1100\");\n\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"pw-lda\", \"LDA\");\n break;\n\n\n }\n }\n\n\n\n</script>\n\n<style type=\"text/css\">\n \n .error_val_table th { font-weight: bold; padding-right: 2ex; }\n .error_val_table td input { margin-right: 1ex; }\n \n</style>\n\n<!-- Controls area -->\n\n<div class=\"error_val_control\">\n <table class=\"error_val_table\">\n \n <tr>\n <th>XC-Functional:</th>\n <td>\n <select id=\"errorbar_val_xcfunctional\">\n <option value=\"pbe\" selected>PBE</option>\n <option value=\"pw-lda\">LDA</option>\n </select>\n </td>\n <td id=\"errorbar_val_xcfunctional_description\" style=\"white-space: pre;\"></td>\n <th id=\"errorbar_val_precision_name\">PW cutoff:</th>\n <td>\n <select id=\"errorbar_val_precision\" >\n <option value=\"300\">300</option>\n <option value=\"400\">400</option>\n <option value=\"500\">500</option>\n <option value=\"600\" selected>600</option>\n <option value=\"700\">700</option>\n <option value=\"800\">800</option>\n <option value=\"900\">900</option>\n <option value=\"1000\">1000</option>\n <option value=\"1100\">1100</option>\n <option value=\"1200\">1200</option>\n <option value=\"1300\">1300</option>\n <option value=\"1400\">1400</option>\n <option value=\"1500\">1500</option> \n </select>\n </td>\n <td id=\"errorbar_val_precision_description\" style=\"white-space: pre;\"></td>\n </tr>\n <tr>\n <th>Tiers:</th>\n <td><select id=\"errorbar_val_tiers\" ><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_val_tiers_description\" style=\"white-space: pre;\"></td>\n <th>Relativity treatment:</th>\n <td><select id=\"errorbar_val_relativity\" ><!-- content inserted programmatically --></select></td>\n <td id=\"errorbar_val_relativity_description\" style=\"white-space: pre;\"></td>\n\n </tr> \n \n <tr>\n <th>Quantity:</th>\n <td><select id=\"errorbar_val_quantity\">\n <option value=\"E_tot\">Total Energy</option>\n <option value=\"relR\">relative Energy</option>\n </select></td>\n <td id=\"errorbar_val_quantity_description\" style=\"white-space: pre;\"></td> \n \n\n <th>Code:</th>\n <td><select id=\"errorbar_val_code\" onchange=\"error_valUpdateForm()\">\n <option value=\"GPAW\">GPAW</option> \n <option value=\"FHI-aims\">FHI-aims</option>\n <option value=\"VASP\">VASP</option> \n </select></td>\n <td id=\"errorbar_val_code_description\" style=\"white-space: pre;\"></td>\n </tr>\n \n </table>\n \n</div>\n\n<br><br>\n<p>Enter: Formula:</p>\n\n<p>\n <input type='text' id='query' value='H2' size='40'\n onkeydown=\"if (event.keyCode == 13) process_form()\">\n</p>\n<p>Examples:</p>\n<p>\n <fontsize=4>\n<code>O2</code> <br>\n<code>FePO4</code>\n</fontsize>\n</p>\n<button onclick='process_form()'> Estimate error </button>\n\n"
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
@@ -1824,5 +2165,6 @@
"ctrl_quant_estimate": "E_tot",
"ctrl_code_estimate": "GPAW",
"ctrl_sys_estimate": "binaries"
- }
+ },
+ "locked": true
}