Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
G
grk2450-fireworks-tutorial
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Requirements
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Locked files
Deploy
Releases
Package registry
Model registry
Operate
Terraform modules
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
Repository analytics
Code review analytics
Issue analytics
Insights
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
Ivan Kondov
grk2450-fireworks-tutorial
Commits
224884d8
Commit
224884d8
authored
5 years ago
by
Ivan Kondov
Browse files
Options
Downloads
Patches
Plain Diff
adapted agenda and fixed small typos in README
parent
7518b0c2
Branches
filepad_tutorial
Branches containing commit
No related tags found
1 merge request
!1
FilePad demonstration files in demos subfolder
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
demos/7_filepad/README.md
+7
-7
7 additions, 7 deletions
demos/7_filepad/README.md
docs/agenda.rst
+7
-2
7 additions, 2 deletions
docs/agenda.rst
with
14 additions
and
9 deletions
demos/7_filepad/README.md
+
7
−
7
View file @
224884d8
# FireWorks, FilePad and
m
etadata
# FireWorks, FilePad and
M
etadata
## Introduction
...
...
@@ -10,8 +10,8 @@ results within FireWork's *FilePad*.
## Content
*
`PythonGoldCluster.ipynb`
: a Jupyter notebook working through this demo
from setting up workflows to ana
ylizing
results, i.e.
from beginning to end
*
`A_*.yaml`
to
`D_*.yaml`
: Static yaml descriptions of Fire
W
orks used within
from setting up workflows to ana
lyze
results, i.e. from beginning to end
*
`A_*.yaml`
to
`D_*.yaml`
: Static yaml descriptions of Fire
w
orks used within
the first sample case.
*
`infiles/*`
: static LAMMPS input scripts and data files used in both sample
cases. The third-party EAM potential file
`Au-Grochola-JCP05.eam.alloy`
by
...
...
@@ -20,7 +20,7 @@ results within FireWork's *FilePad*.
atom method potential using the force matching method", The Journal of
Chemical Physics, 123(20), 204719. DOI: 10.1063/1.2124667.*
has been excluded from this repository. You will find it public
al
ly available
has been excluded from this repository. You will find it publicly available
for download at https://www.ctcms.nist.gov/potentials/system/Au
(see
`infiles/NOTE`
)
*
`fig/*`
: figures and animations used for documentation purposes
...
...
@@ -46,14 +46,14 @@ are used to facilitate demonstrative analysis of results.
The samples have been designed to run on a custom OpenStack instance. An image
of this instance is available on request from the author (Johannes Hörmann,
johannes.hoermann@imtek.uni-freiburg.de) via the OpenS
z
ack service
*bwCloud*
johannes.hoermann@imtek.uni-freiburg.de) via the OpenS
t
ack service
*bwCloud*
(https://bwcloud.ruf.uni-freiburg.de). Without modifications, these samples will
not run within the framework of this
*grk2450-fireworks-tutorial*
. Most
importantly, every Firw
W
ork's "_category" spec must point to a worker that
importantly, every Fir
e
work's "_category" spec must point to a worker that
offers a LAMMPS executable. Likewise,
*ScriptTask*
calls of LAMMPS must
match this particular worker's setup.
The LAMMPS versio used for this demonstration is
The LAMMPS versio
n
used for this demonstration is
LAMMPS (22 Aug 2018)
...
...
This diff is collapsed.
Click to expand it.
docs/agenda.rst
+
7
−
2
View file @
224884d8
...
...
@@ -60,5 +60,10 @@ Advanced and productive use
* Recover from failures
* Detect duplicates
* Detect lost runs
* Use FilePad to store files
* Query and analyse data from fireworks and workflows
\ No newline at end of file
* Query and analyse data from fireworks and workflows
FireWorks, FilePad and Metadata
===============================
* Use FilePad to store files and query files using metadata
* A demo as Jupyter notebook in **demos/7_filepad**
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