From ecc5100a13fe142a557282f62d5da9e6ef476b6f Mon Sep 17 00:00:00 2001
From: "Bieniek, Bjoern (biebj)" <bieniek@fhi-berlin.mpg.de>
Date: Fri, 27 Jan 2017 13:50:19 +0100
Subject: [PATCH] BB Errorbars: Added unit for PW cutoff
---
beaker-notebooks/errorbars_html.bkr | 169 ++++++++++++++--------------
1 file changed, 84 insertions(+), 85 deletions(-)
diff --git a/beaker-notebooks/errorbars_html.bkr b/beaker-notebooks/errorbars_html.bkr
index a4e49d2..80e1251 100644
--- a/beaker-notebooks/errorbars_html.bkr
+++ b/beaker-notebooks/errorbars_html.bkr
@@ -813,26 +813,26 @@
" dprec.innerHTML = '';",
"",
"",
- " addDropdownChoice(pxc, \"pbe\", \"pbe\");",
+ " addDropdownChoice(pxc, \"pbe\", \"PBE\");",
"",
" break;",
" ",
" case \"GPAW\": ",
" dprec.innerHTML = 'PW cutoff:';",
"",
- " addDropdownChoice(pprec, \"300\", \"300\");",
- " addDropdownChoice(pprec, \"400\", \"400\");",
- " addDropdownChoice(pprec, \"500\", \"500\");",
- " addDropdownChoice(pprec, \"600\", \"600\");",
- " addDropdownChoice(pprec, \"700\", \"700\");",
- " addDropdownChoice(pprec, \"800\", \"800\");",
- " addDropdownChoice(pprec, \"900\", \"900\");",
- " addDropdownChoice(pprec, \"1000\", \"1000\");",
- " addDropdownChoice(pprec, \"1100\", \"1100\");",
- " addDropdownChoice(pprec, \"1200\", \"1100\");",
- " addDropdownChoice(pprec, \"1300\", \"1100\");",
- " addDropdownChoice(pprec, \"1400\", \"1100\");",
- " addDropdownChoice(pprec, \"1500\", \"1100\");",
+ " addDropdownChoice(pprec, \"300\", \"300 eV\");",
+ " addDropdownChoice(pprec, \"400\", \"400 eV\");",
+ " addDropdownChoice(pprec, \"500\", \"500 eV\");",
+ " addDropdownChoice(pprec, \"600\", \"600 eV\");",
+ " addDropdownChoice(pprec, \"700\", \"700 eV\");",
+ " addDropdownChoice(pprec, \"800\", \"800 eV\");",
+ " addDropdownChoice(pprec, \"900\", \"900 eV\");",
+ " addDropdownChoice(pprec, \"1000\", \"1000 eV\");",
+ " addDropdownChoice(pprec, \"1100\", \"1100 eV\");",
+ " addDropdownChoice(pprec, \"1200\", \"1200 eV\");",
+ " addDropdownChoice(pprec, \"1300\", \"1300 eV\");",
+ " addDropdownChoice(pprec, \"1400\", \"1400 eV\");",
+ " addDropdownChoice(pprec, \"1500\", \"1500 eV\");",
"",
" addDropdownChoice(pxc, \"pbe\", \"PBE\");",
" addDropdownChoice(pxc, \"lda\", \"LDA\");",
@@ -919,19 +919,19 @@
" <th id=\"errorbar_precision_name\">PW cutoff:</th>",
" <td>",
" <select id=\"errorbar_precision\" >",
- " <option value=\"300\">300</option>",
- " <option value=\"400\">400</option>",
- " <option value=\"500\">500</option>",
- " <option value=\"600\" selected>600</option>",
- " <option value=\"700\">700</option>",
- " <option value=\"800\">800</option>",
- " <option value=\"900\">900</option>",
- " <option value=\"1000\">1000</option>",
- " <option value=\"1100\">1100</option>",
- " <option value=\"1200\">1200</option>",
- " <option value=\"1300\">1300</option>",
- " <option value=\"1400\">1400</option>",
- " <option value=\"1500\">1500</option> ",
+ " <option value=\"300\">300 eV</option>",
+ " <option value=\"400\">400 eV</option>",
+ " <option value=\"500\">500 eV</option>",
+ " <option value=\"600\" selected>600 eV</option>",
+ " <option value=\"700\">700 eV</option>",
+ " <option value=\"800\">800 eV</option>",
+ " <option value=\"900\">900 eV</option>",
+ " <option value=\"1000\">1000 eV</option>",
+ " <option value=\"1100\">1100 eV</option>",
+ " <option value=\"1200\">1200 eV</option>",
+ " <option value=\"1300\">1300 eV</option>",
+ " <option value=\"1400\">1400 eV</option>",
+ " <option value=\"1500\">1500 eV</option> ",
" </select>",
" </td>",
" <td id=\"errorbar_precision_description\" style=\"white-space: pre;\"></td>",
@@ -988,7 +988,7 @@
"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, \"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=\"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 eV\");\n addDropdownChoice(pprec, \"400\", \"400 eV\");\n addDropdownChoice(pprec, \"500\", \"500 eV\");\n addDropdownChoice(pprec, \"600\", \"600 eV\");\n addDropdownChoice(pprec, \"700\", \"700 eV\");\n addDropdownChoice(pprec, \"800\", \"800 eV\");\n addDropdownChoice(pprec, \"900\", \"900 eV\");\n addDropdownChoice(pprec, \"1000\", \"1000 eV\");\n addDropdownChoice(pprec, \"1100\", \"1100 eV\");\n addDropdownChoice(pprec, \"1200\", \"1200 eV\");\n addDropdownChoice(pprec, \"1300\", \"1300 eV\");\n addDropdownChoice(pprec, \"1400\", \"1400 eV\");\n addDropdownChoice(pprec, \"1500\", \"1500 eV\");\n\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"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=\"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 eV</option>\n <option value=\"400\">400 eV</option>\n <option value=\"500\">500 eV</option>\n <option value=\"600\" selected=\"\">600 eV</option>\n <option value=\"700\">700 eV</option>\n <option value=\"800\">800 eV</option>\n <option value=\"900\">900 eV</option>\n <option value=\"1000\">1000 eV</option>\n <option value=\"1100\">1100 eV</option>\n <option value=\"1200\">1200 eV</option>\n <option value=\"1300\">1300 eV</option>\n <option value=\"1400\">1400 eV</option>\n <option value=\"1500\">1500 eV</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>"
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
@@ -1483,20 +1483,19 @@
" case \"GPAW\": ",
" dprec.innerHTML = 'PW cutoff:';",
"",
- " addDropdownChoice(pprec, \"300\", \"300\");",
- " addDropdownChoice(pprec, \"400\", \"400\");",
- " addDropdownChoice(pprec, \"500\", \"500\");",
- " addDropdownChoice(pprec, \"600\", \"600\");",
- " addDropdownChoice(pprec, \"700\", \"700\");",
- " addDropdownChoice(pprec, \"800\", \"800\");",
- " addDropdownChoice(pprec, \"900\", \"900\");",
- " addDropdownChoice(pprec, \"1000\", \"1000\");",
- " addDropdownChoice(pprec, \"1100\", \"1100\");",
- " addDropdownChoice(pprec, \"1200\", \"1100\");",
- " addDropdownChoice(pprec, \"1300\", \"1100\");",
- " addDropdownChoice(pprec, \"1400\", \"1100\");",
- " addDropdownChoice(pprec, \"1500\", \"1100\");",
- "",
+ " addDropdownChoice(pprec, \"300\", \"300 eV\");",
+ " addDropdownChoice(pprec, \"400\", \"400 eV\");",
+ " addDropdownChoice(pprec, \"500\", \"500 eV\");",
+ " addDropdownChoice(pprec, \"600\", \"600 eV\");",
+ " addDropdownChoice(pprec, \"700\", \"700 eV\");",
+ " addDropdownChoice(pprec, \"800\", \"800 eV\");",
+ " addDropdownChoice(pprec, \"900\", \"900 eV\");",
+ " addDropdownChoice(pprec, \"1000\", \"1000 eV\");",
+ " addDropdownChoice(pprec, \"1100\", \"1100 eV\");",
+ " addDropdownChoice(pprec, \"1200\", \"1200 eV\");",
+ " addDropdownChoice(pprec, \"1300\", \"1300 eV\");",
+ " addDropdownChoice(pprec, \"1400\", \"1400 eV\");",
+ " addDropdownChoice(pprec, \"1500\", \"1500 eV\");",
" addDropdownChoice(pxc, \"pbe\", \"PBE\");",
" addDropdownChoice(pxc, \"lda\", \"LDA\");",
" break;",
@@ -1533,19 +1532,19 @@
" <th id=\"errorbar_estimate_precision_name\">PW cutoff:</th>",
" <td>",
" <select id=\"errorbar_estimate_precision\" >",
- " <option value=\"300\">300</option>",
- " <option value=\"400\">400</option>",
- " <option value=\"500\">500</option>",
- " <option value=\"600\" selected>600</option>",
- " <option value=\"700\">700</option>",
- " <option value=\"800\">800</option>",
- " <option value=\"900\">900</option>",
- " <option value=\"1000\">1000</option>",
- " <option value=\"1100\">1100</option>",
- " <option value=\"1200\">1200</option>",
- " <option value=\"1300\">1300</option>",
- " <option value=\"1400\">1400</option>",
- " <option value=\"1500\">1500</option> ",
+ " <option value=\"300\">300 eV</option>",
+ " <option value=\"400\">400 eV</option>",
+ " <option value=\"500\">500 eV</option>",
+ " <option value=\"600\" selected>600 eV</option>",
+ " <option value=\"700\">700 eV</option>",
+ " <option value=\"800\">800 eV</option>",
+ " <option value=\"900\">900 eV</option>",
+ " <option value=\"1000\">1000 eV</option>",
+ " <option value=\"1100\">1100 eV</option>",
+ " <option value=\"1200\">1200 eV</option>",
+ " <option value=\"1300\">1300 eV</option>",
+ " <option value=\"1400\">1400 eV</option>",
+ " <option value=\"1500\">1500 eV</option> ",
" </select>",
" </td>",
" <td id=\"errorbar_estimate_precision_description\" style=\"white-space: pre;\"></td>",
@@ -1599,14 +1598,14 @@
"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, \"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=\"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 </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 eV\");\n addDropdownChoice(pprec, \"400\", \"400 eV\");\n addDropdownChoice(pprec, \"500\", \"500 eV\");\n addDropdownChoice(pprec, \"600\", \"600 eV\");\n addDropdownChoice(pprec, \"700\", \"700 eV\");\n addDropdownChoice(pprec, \"800\", \"800 eV\");\n addDropdownChoice(pprec, \"900\", \"900 eV\");\n addDropdownChoice(pprec, \"1000\", \"1000 eV\");\n addDropdownChoice(pprec, \"1100\", \"1100 eV\");\n addDropdownChoice(pprec, \"1200\", \"1200 eV\");\n addDropdownChoice(pprec, \"1300\", \"1300 eV\");\n addDropdownChoice(pprec, \"1400\", \"1400 eV\");\n addDropdownChoice(pprec, \"1500\", \"1500 eV\");\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"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=\"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 eV</option>\n <option value=\"400\">400 eV</option>\n <option value=\"500\">500 eV</option>\n <option value=\"600\" selected=\"\">600 eV</option>\n <option value=\"700\">700 eV</option>\n <option value=\"800\">800 eV</option>\n <option value=\"900\">900 eV</option>\n <option value=\"1000\">1000 eV</option>\n <option value=\"1100\">1100 eV</option>\n <option value=\"1200\">1200 eV</option>\n <option value=\"1300\">1300 eV</option>\n <option value=\"1400\">1400 eV</option>\n <option value=\"1500\">1500 eV</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 </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"
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
"height": 185
},
"evaluatorReader": true,
- "lineCount": 170,
+ "lineCount": 169,
"initialization": true
},
{
@@ -1906,19 +1905,19 @@
" case \"GPAW\": ",
" dprec.innerHTML = 'PW cutoff:';",
"",
- " addDropdownChoice(pprec, \"300\", \"300\");",
- " addDropdownChoice(pprec, \"400\", \"400\");",
- " addDropdownChoice(pprec, \"500\", \"500\");",
- " addDropdownChoice(pprec, \"600\", \"600\");",
- " addDropdownChoice(pprec, \"700\", \"700\");",
- " addDropdownChoice(pprec, \"800\", \"800\");",
- " addDropdownChoice(pprec, \"900\", \"900\");",
- " addDropdownChoice(pprec, \"1000\", \"1000\");",
- " addDropdownChoice(pprec, \"1100\", \"1100\");",
- " addDropdownChoice(pprec, \"1200\", \"1100\");",
- " addDropdownChoice(pprec, \"1300\", \"1100\");",
- " addDropdownChoice(pprec, \"1400\", \"1100\");",
- " addDropdownChoice(pprec, \"1500\", \"1100\");",
+ " addDropdownChoice(pprec, \"300\", \"300 eV\");",
+ " addDropdownChoice(pprec, \"400\", \"400 eV\");",
+ " addDropdownChoice(pprec, \"500\", \"500 eV\");",
+ " addDropdownChoice(pprec, \"600\", \"600 eV\");",
+ " addDropdownChoice(pprec, \"700\", \"700 eV\");",
+ " addDropdownChoice(pprec, \"800\", \"800 eV\");",
+ " addDropdownChoice(pprec, \"900\", \"900 eV\");",
+ " addDropdownChoice(pprec, \"1000\", \"1000 eV\");",
+ " addDropdownChoice(pprec, \"1100\", \"1100 eV\");",
+ " addDropdownChoice(pprec, \"1200\", \"1200 eV\");",
+ " addDropdownChoice(pprec, \"1300\", \"1300 eV\");",
+ " addDropdownChoice(pprec, \"1400\", \"1400 eV\");",
+ " addDropdownChoice(pprec, \"1500\", \"1500 eV\");",
"",
" addDropdownChoice(pxc, \"pbe\", \"PBE\");",
" addDropdownChoice(pxc, \"lda\", \"LDA\");",
@@ -1956,19 +1955,19 @@
" <th id=\"errorbar_val_precision_name\">PW cutoff:</th>",
" <td>",
" <select id=\"errorbar_val_precision\" >",
- " <option value=\"300\">300</option>",
- " <option value=\"400\">400</option>",
- " <option value=\"500\">500</option>",
- " <option value=\"600\" selected>600</option>",
- " <option value=\"700\">700</option>",
- " <option value=\"800\">800</option>",
- " <option value=\"900\">900</option>",
- " <option value=\"1000\">1000</option>",
- " <option value=\"1100\">1100</option>",
- " <option value=\"1200\">1200</option>",
- " <option value=\"1300\">1300</option>",
- " <option value=\"1400\">1400</option>",
- " <option value=\"1500\">1500</option> ",
+ " <option value=\"300\">300 eV</option>",
+ " <option value=\"400\">400 eV</option>",
+ " <option value=\"500\">500 eV</option>",
+ " <option value=\"600\" selected>600 eV</option>",
+ " <option value=\"700\">700 eV</option>",
+ " <option value=\"800\">800 eV</option>",
+ " <option value=\"900\">900 eV</option>",
+ " <option value=\"1000\">1000 eV</option>",
+ " <option value=\"1100\">1100 eV</option>",
+ " <option value=\"1200\">1200 eV</option>",
+ " <option value=\"1300\">1300 eV</option>",
+ " <option value=\"1400\">1400 eV</option>",
+ " <option value=\"1500\">1500 eV</option> ",
" </select>",
" </td>",
" <td id=\"errorbar_val_precision_description\" style=\"white-space: pre;\"></td>",
@@ -2030,7 +2029,7 @@
"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, \"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=\"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 eV\");\n addDropdownChoice(pprec, \"400\", \"400 eV\");\n addDropdownChoice(pprec, \"500\", \"500 eV\");\n addDropdownChoice(pprec, \"600\", \"600 eV\");\n addDropdownChoice(pprec, \"700\", \"700 eV\");\n addDropdownChoice(pprec, \"800\", \"800 eV\");\n addDropdownChoice(pprec, \"900\", \"900 eV\");\n addDropdownChoice(pprec, \"1000\", \"1000 eV\");\n addDropdownChoice(pprec, \"1100\", \"1100 eV\");\n addDropdownChoice(pprec, \"1200\", \"1200 eV\");\n addDropdownChoice(pprec, \"1300\", \"1300 eV\");\n addDropdownChoice(pprec, \"1400\", \"1400 eV\");\n addDropdownChoice(pprec, \"1500\", \"1500 eV\");\n\n addDropdownChoice(pxc, \"pbe\", \"PBE\");\n addDropdownChoice(pxc, \"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=\"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 eV</option>\n <option value=\"400\">400 eV</option>\n <option value=\"500\">500 eV</option>\n <option value=\"600\" selected=\"\">600 eV</option>\n <option value=\"700\">700 eV</option>\n <option value=\"800\">800 eV</option>\n <option value=\"900\">900 eV</option>\n <option value=\"1000\">1000 eV</option>\n <option value=\"1100\">1100 eV</option>\n <option value=\"1200\">1200 eV</option>\n <option value=\"1300\">1300 eV</option>\n <option value=\"1400\">1400 eV</option>\n <option value=\"1500\">1500 eV</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"
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
@@ -2114,7 +2113,7 @@
"selectedType": "Results",
"pluginName": "IPython",
"shellId": "00AD1282F9FB4E588157B4713F41A5B5",
- "elapsedTime": 2676,
+ "elapsedTime": 2271,
"height": 55
},
"evaluatorReader": true,
--
GitLab