diff --git a/beaker-notebooks/sisso-metal-nonmetal.bkr b/beaker-notebooks/sisso-metal-nonmetal.bkr
index f815310d5fe41f3b42752edc545a4b5af1857e5e..f9ea2e04a3f7e7df467deae31ce4ed5832920183 100644
--- a/beaker-notebooks/sisso-metal-nonmetal.bkr
+++ b/beaker-notebooks/sisso-metal-nonmetal.bkr
@@ -927,8 +927,8 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "IPython",
- "shellId": "59C8CB8F684A4ECE864B4DD816EB9C0D",
- "elapsedTime": 4175
+ "shellId": "FFAEAF5250B743C6A75B61128AE3B92F",
+ "elapsedTime": 4316
},
"evaluatorReader": true,
"lineCount": 361,
@@ -974,9 +974,9 @@
"state": {},
"selectedType": "Hidden",
"pluginName": "IPython",
- "shellId": "59C8CB8F684A4ECE864B4DD816EB9C0D",
+ "shellId": "FFAEAF5250B743C6A75B61128AE3B92F",
"height": 117,
- "elapsedTime": 533
+ "elapsedTime": 535
},
"evaluatorReader": true,
"lineCount": 27,
@@ -988,33 +988,46 @@
"evaluator": "IPython",
"input": {
"body": [
- "def calculation_time_warning(feature_space_size, l0_steps):",
+ "import math",
+ "",
+ "def calculation_time_warning(feature_space_size, l0_steps, rung):",
" # This estimates correctly only for this tutorial, e.g. 24 cpus, 2D descritpor, classification",
- " # reference calculation time",
+ " ",
+ " # SIS time",
+ " if feature_space_size is not None:",
+ " c0, c1 = 3.76501433e-08, 4.30872059e-01",
+ " time_sis = c0 * feature_space_size + c1",
+ " else:",
+ " time_sis = 0.",
+ " ",
+ " # l0 time",
" l0_steps_3700 = 27380000",
- " minutes_3700 = 35.",
+ " if rung == 2:",
+ " minutes_3700 = 62.",
+ " else:",
+ " minutes_3700 = 38.",
" steps_per_minute = l0_steps_3700 / minutes_3700 # on 24 cores",
- "",
" time_l0 = l0_steps / steps_per_minute",
- " time_sis = 0.",
- "",
- " calc_time = time_l0 + time_sis",
" ",
- " if calc_time < 1.:",
- " print \"INFO: Estimated calculation time: below 1 min\" ",
+ " # total time",
+ " calc_time = math.ceil( time_l0 + time_sis + 1. )",
+ " # warning message",
+ " if calc_time < 5.:",
+ " print \"INFO: Estimated calculation time: below 5 min\" ",
" else:",
- " print \"WARNING: Estimated calculation time: %s min\" % int(round(calc_time))"
+ " print \"WARNING: Estimated calculation time: %s min\" % calc_time"
],
"hidden": true
},
"output": {
"state": {},
"pluginName": "IPython",
- "shellId": "59C8CB8F684A4ECE864B4DD816EB9C0D",
- "elapsedTime": 313
+ "shellId": "FFAEAF5250B743C6A75B61128AE3B92F",
+ "elapsedTime": 332,
+ "selectedType": "Hidden"
},
"evaluatorReader": true,
- "lineCount": 16,
+ "lineCount": 28,
"initialization": true
},
{
@@ -1068,23 +1081,43 @@
"#init",
"sis = SIS(P, D, selected_feature_list, feature_unit_classes=feature_unit_classes, target_unit='eV', control=sis_control, rm_existing_files=True)",
"# calculation time warning with function defined in the notebook",
- "calculation_time_warning(sis.predicted_feature_space_size, sis.l0_steps)",
+ "calculation_time_warning(sis.predicted_feature_space_size, sis.l0_steps, int(beaker.n_comb))"
+ ],
+ "hidden": true
+ },
+ "output": {
+ "state": {},
+ "selectedType": "Results",
+ "pluginName": "IPython",
+ "shellId": "FFAEAF5250B743C6A75B61128AE3B92F",
+ "height": 84,
+ "elapsedTime": 27994
+ },
+ "evaluatorReader": true,
+ "lineCount": 46,
+ "tags": "calc_cell"
+ },
+ {
+ "id": "code3TeLgG",
+ "type": "code",
+ "evaluator": "IPython",
+ "input": {
+ "body": [
"#start calc",
"sis.start()",
- "",
"#print \"Time\",time()-t1"
- ]
+ ],
+ "hidden": true
},
"output": {
- "state": {},
"selectedType": "BeakerDisplay",
"pluginName": "IPython",
- "shellId": "59C8CB8F684A4ECE864B4DD816EB9C0D",
- "height": 62,
- "elapsedTime": 357
+ "shellId": "FFAEAF5250B743C6A75B61128AE3B92F",
+ "elapsedTime": 14238,
+ "state": {}
},
"evaluatorReader": true,
- "lineCount": 50,
+ "lineCount": 3,
"tags": "calc_cell"
},
{
@@ -1093,10 +1126,9 @@
"evaluator": "IPython",
"input": {
"body": [
- "print \"INFO: CALCULATION FINISHED\"",
"results = sis.get_results()",
"Des, D_selected, overlap = results[-1]",
- "print \"INFO: Identified descriptor: %s, %s\" %(Des[0], Des[0])",
+ "print \"INFO: Identified descriptor: %s, %s\" %(Des[0], Des[1])",
"print \"INFO: Number of samples in overlap region: %s\" %overlap"
],
"hidden": true
@@ -1105,12 +1137,12 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "IPython",
- "shellId": "CE552833FBAD408FB7F3D612A07C5623",
- "height": 155,
- "elapsedTime": 7419
+ "shellId": "FFAEAF5250B743C6A75B61128AE3B92F",
+ "height": 154,
+ "elapsedTime": 7540
},
"evaluatorReader": true,
- "lineCount": 5,
+ "lineCount": 4,
"tags": "calc_cell"
},
{
@@ -1165,9 +1197,9 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "IPython",
- "shellId": "CE552833FBAD408FB7F3D612A07C5623",
- "height": 108,
- "elapsedTime": 2240
+ "shellId": "FFAEAF5250B743C6A75B61128AE3B92F",
+ "height": 84,
+ "elapsedTime": 2230
},
"evaluatorReader": true,
"lineCount": 39,
@@ -1189,7 +1221,7 @@
"selectedType": "BeakerDisplay",
"pluginName": "JavaScript",
"height": 90,
- "elapsedTime": 31
+ "elapsedTime": 33
},
"evaluatorReader": true,
"lineCount": 2,
@@ -1218,8 +1250,8 @@
],
"max_dim": null,
"ncomb": "1",
- "n_sis": "10",
- "n_comb": "2",
+ "n_sis": "201",
+ "n_comb": "3",
"viewer_result": "6edb65b9776deeb2",
"structures_diff": null,
"units": "eV_angstrom",