diff --git a/demos/7_filepad/README.md b/demos/7_filepad/README.md index 45ffa64039a8c49afba74e08172da756f1e1f7b4..0393efd7171dca6a3b21de426d8631709aa96a4c 100644 --- a/demos/7_filepad/README.md +++ b/demos/7_filepad/README.md @@ -1,4 +1,4 @@ -# FireWorks, FilePad and metadata +# FireWorks, FilePad and Metadata ## 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 anaylizing results, i.e. from beginning to end -* `A_*.yaml` to `D_*.yaml`: Static yaml descriptions of FireWorks used within + 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 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 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 (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 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 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 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) diff --git a/docs/agenda.rst b/docs/agenda.rst index 3e522e06cab842cb1fdc761ae15dbd641605d16b..30fb179d23d0c84c7fcac34b49cdc26469f69a77 100644 --- a/docs/agenda.rst +++ b/docs/agenda.rst @@ -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**