Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
A
analytics-toolkit-tutorials
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Container registry
Model registry
Operate
Environments
Monitor
Incidents
Service Desk
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
This is an archived project. Repository and other project resources are read-only.
Show more breadcrumbs
nomad-lab
analytics-toolkit-tutorials
Commits
c421c4fc
Commit
c421c4fc
authored
7 years ago
by
Emre Ahmetcik
Browse files
Options
Downloads
Patches
Plain Diff
included time estimate ...
parent
f4c28ab8
No related branches found
No related tags found
No related merge requests found
Changes
1
Show whitespace changes
Inline
Side-by-side
Showing
1 changed file
beaker-notebooks/sisso-metal-nonmetal.bkr
+69
-37
69 additions, 37 deletions
beaker-notebooks/sisso-metal-nonmetal.bkr
with
69 additions
and
37 deletions
beaker-notebooks/sisso-metal-nonmetal.bkr
+
69
−
37
View file @
c421c4fc
...
...
@@ -927,8 +927,8 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "IPython",
"shellId": "
59C8CB8F684A4ECE864B4DD816EB9C0D
",
"elapsedTime": 4
175
"shellId": "
FFAEAF5250B743C6A75B61128AE3B92F
",
"elapsedTime": 4
316
},
"evaluatorReader": true,
"lineCount": 361,
...
...
@@ -974,9 +974,9 @@
"state": {},
"selectedType": "Hidden",
"pluginName": "IPython",
"shellId": "
59C8CB8F684A4ECE864B4DD816EB9C0D
",
"shellId": "
FFAEAF5250B743C6A75B61128AE3B92F
",
"height": 117,
"elapsedTime": 53
3
"elapsedTime": 53
5
},
"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",
" l0_steps_3700 = 27380000",
" minutes_3700 = 35.",
" steps_per_minute = l0_steps_3700 / minutes_3700 # on 24 cores",
" ",
" time_l0 = l0_steps / steps_per_minute",
" # 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.",
" ",
" calc_time = time_l0 + time_sis",
" # l0 time",
" l0_steps_3700 = 27380000",
" 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",
" ",
" 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
,
"
elapsedTim
e":
357
"shellId": "
FFAEAF5250B743C6A75B61128AE3B92F
",
"
elapsedTime": 14238
,
"
stat
e":
{}
},
"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": 15
5
,
"elapsedTime": 7
419
"shellId": "
FFAEAF5250B743C6A75B61128AE3B92F
",
"height": 15
4
,
"elapsedTime": 7
540
},
"evaluatorReader": true,
"lineCount":
5
,
"lineCount":
4
,
"tags": "calc_cell"
},
{
...
...
@@ -1165,9 +1197,9 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "IPython",
"shellId": "
CE552833FBAD408FB7F3D612A07C5623
",
"height":
10
8,
"elapsedTime": 22
4
0
"shellId": "
FFAEAF5250B743C6A75B61128AE3B92F
",
"height": 8
4
,
"elapsedTime": 22
3
0
},
"evaluatorReader": true,
"lineCount": 39,
...
...
@@ -1189,7 +1221,7 @@
"selectedType": "BeakerDisplay",
"pluginName": "JavaScript",
"height": 90,
"elapsedTime": 3
1
"elapsedTime": 3
3
},
"evaluatorReader": true,
"lineCount": 2,
...
...
@@ -1218,8 +1250,8 @@
],
"max_dim": null,
"ncomb": "1",
"n_sis": "1
0
",
"n_comb": "
2
",
"n_sis": "
20
1",
"n_comb": "
3
",
"viewer_result": "6edb65b9776deeb2",
"structures_diff": null,
"units": "eV_angstrom",
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment