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Upload an External command-line Job

This page explains how to initiate an External Upload to parse and organize a folder with a data from an external calculation.

Notes

In the present example we use example data from a VASP calculation, however the directives work for other simulation engines too.

The platform will attempt to extract the Entities, such as Materials and Properties from the calculation data in failsafe manner.

Prepare an archive

First, arrange all the files inside a folder. Then create a .zip archive with the data. On a UNIX-based operating system this could be done in command line or righ-hand context menu. The command-line routine could be, for example:

cd JOB_DIRECTORY
zip -r9 ../archive.zip .

Upload archive

Open Upload Dialog

Navigate to the External Uploads Explorer page and initiate the upload task creation. Inside the Upload Dialog one can set the name of the and its human-readable description as desired. These will be used for the Job created inside the External Project when the upload is complete.

Fill the form data

Pay attention to the job script file and the standard output. They will be used as the input/output files for the job accordingly.

Submit the dialog

Use the file selector to select the archive prepared in the previous step. When finished, click "Submit" button to initiate the upload.

View the External Job

Wait for the task to finish

The status of the upload will be set to "A" - active, while the upload task is in progress. When the task finished, the status will change to "F" - finished.

In order to view the job, navigate into the list of Projects from the Left-hand sidebar, then navigate into the External Project.

View the latest Job

The latest job inside the project is the one containing the uploaded data. The platform will attempt to extract the Materials, Properties, input/output files and administrative information about the job and make it available in the same manner as for the jobs originating inside the platform.

Animation

In the following animation, we demonstrate the above-mentioned steps: we create a non-nested ".zip" archive from the calculation data, upload it to the platform and view the Job (with Materials and Properties) created inside the "External" project as a result.