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Commit 224884d8 authored by Ivan Kondov's avatar Ivan Kondov
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adapted agenda and fixed small typos in README

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1 merge request!1FilePad demonstration files in demos subfolder
# FireWorks, FilePad and metadata # FireWorks, FilePad and Metadata
## Introduction ## Introduction
...@@ -10,8 +10,8 @@ results within FireWork's *FilePad*. ...@@ -10,8 +10,8 @@ results within FireWork's *FilePad*.
## Content ## Content
* `PythonGoldCluster.ipynb`: a Jupyter notebook working through this demo * `PythonGoldCluster.ipynb`: a Jupyter notebook working through this demo
from setting up workflows to anaylizing results, i.e. from beginning to end from setting up workflows to analyze results, i.e. from beginning to end
* `A_*.yaml` to `D_*.yaml`: Static yaml descriptions of FireWorks used within * `A_*.yaml` to `D_*.yaml`: Static yaml descriptions of Fireworks used within
the first sample case. the first sample case.
* `infiles/*`: static LAMMPS input scripts and data files used in both sample * `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 cases. The third-party EAM potential file `Au-Grochola-JCP05.eam.alloy` by
...@@ -20,7 +20,7 @@ results within FireWork's *FilePad*. ...@@ -20,7 +20,7 @@ results within FireWork's *FilePad*.
atom method potential using the force matching method", The Journal of atom method potential using the force matching method", The Journal of
Chemical Physics, 123(20), 204719. DOI: 10.1063/1.2124667.* Chemical Physics, 123(20), 204719. DOI: 10.1063/1.2124667.*
has been excluded from this repository. You will find it publically available has been excluded from this repository. You will find it publicly available
for download at https://www.ctcms.nist.gov/potentials/system/Au for download at https://www.ctcms.nist.gov/potentials/system/Au
(see `infiles/NOTE`) (see `infiles/NOTE`)
* `fig/*`: figures and animations used for documentation purposes * `fig/*`: figures and animations used for documentation purposes
...@@ -46,14 +46,14 @@ are used to facilitate demonstrative analysis of results. ...@@ -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 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, of this instance is available on request from the author (Johannes Hörmann,
johannes.hoermann@imtek.uni-freiburg.de) via the OpenSzack service *bwCloud* johannes.hoermann@imtek.uni-freiburg.de) via the OpenStack service *bwCloud*
(https://bwcloud.ruf.uni-freiburg.de). Without modifications, these samples will (https://bwcloud.ruf.uni-freiburg.de). Without modifications, these samples will
not run within the framework of this *grk2450-fireworks-tutorial*. Most not run within the framework of this *grk2450-fireworks-tutorial*. Most
importantly, every FirwWork's "_category" spec must point to a worker that importantly, every Firework's "_category" spec must point to a worker that
offers a LAMMPS executable. Likewise, *ScriptTask* calls of LAMMPS must offers a LAMMPS executable. Likewise, *ScriptTask* calls of LAMMPS must
match this particular worker's setup. match this particular worker's setup.
The LAMMPS versio used for this demonstration is The LAMMPS version used for this demonstration is
LAMMPS (22 Aug 2018) LAMMPS (22 Aug 2018)
......
...@@ -60,5 +60,10 @@ Advanced and productive use ...@@ -60,5 +60,10 @@ Advanced and productive use
* Recover from failures * Recover from failures
* Detect duplicates * Detect duplicates
* Detect lost runs * Detect lost runs
* Use FilePad to store files * Query and analyse data from fireworks and workflows
* Query and analyse data from fireworks and workflows
\ No newline at end of file FireWorks, FilePad and Metadata
===============================
* Use FilePad to store files and query files using metadata
* A demo as Jupyter notebook in **demos/7_filepad**
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