wiki:Help/UserAddSimulation

ESTEST Add Simulation

This document will describe how to prepare and upload simulation data to ESTEST.

An Overview of the Upload UI

/estrac/imgs/Help/estest-simulation-upload-ui.png

Click the "create" button on the account manager web page to bring up this upload form for simulation data and publications by DOI reference #. Choose the "Physical Simulation" option to see this view.

Choose among the available simulation tools for the data you will be uploading.

Next you are given the option to upload either a tar archive of all your simulation data or up to five individual simulation data files (not in an archive). The simulation data should be prepared in the archive specifically for each of the different simulation tools. But in general each pair (set) of i/o files should pertain to a single simulation with one dataset. The instructions to prepare the simulation data for upload can be found in the discussion. Be careful to only upload only files that ESTEST requires: a little preparation goes a long way towards performance and space saving.

The discussion thread on parsers and their input data pertains to all of the simulation tools. View the parser thread.

Otherwise, to upload individual files simply browse to the location of the input/output and other files needed to generate the UR of a simulation. Clicking "Add File" will produce additional file upload inputs up to a maximum of 5.

NO Request (file Upload) can exceed 10MB

Finally, enter some optional information about the simulation. The host machine name should be the hostname for the computer that originally ran the simulation.

Click "Submit" to upload your simulation data to ESTEST. A confirmation page will display links to all the UR XML documents generated from your uploads. Take some time to rename and/or annotate these new documents with keywords, abstract, etc.

Example of uploading an archive

Lets take a look at uploading an archive of Quantum Espresso simulation data. First expect the contents of the archive qe_test.tar.gz

$ tar -ztf qe_test.tar.gz
./diamond/c_vbc_lda.in
./water_dimer/h4o2_pbe.in
./Al/scf-al.in
./Al/scf-al.band.in
./diamond/c_vbc_lda.out
./water_dimer/h4o2_pbe.out
./Al/scf-al.out
./Al/scf-al.band.out

We see it contains the I/O files for three separate simulations in their own subdirectories. Next fill out the upload form.

/estrac/imgs/Help/estest_archive_upload_example.png

Then submit the form. Wait a few moments and the next screen should confirm all the newly created UR XML documents.

/estrac/imgs/Help/estest_archive_upload_example_confirm.png

Example of uploading individual simulation files

Next we show how to upload individual files instead of an archive. This feature is convenient for uploading a single simulation quickly. For many files (more than five) it is probably more efficient to simply create and archive and upload the simulation that way. This example shows how to upload a single simulation of diamond run with the Exciting Code.

/estrac/imgs/Help/estest_files_upload_example.png

Once submitted this will produce the confirmation that a single UR XML document corresponding to the simulation has been created

/estrac/imgs/Help/estest_files_upload_example_confirm.png

Last modified 6 years ago Last modified on 08/25/11 12:34:23