Jupyter notebook examples¶

In addition to using the mc program directly from the command line, it is possible to make use of its functionality from within Jupyter notebooks. This can be done either via shell commands (using ! mc ... as documented for the IPython kernel) or using a fully Python interface provided by the ClonedProject class.

The ClonedProject class provides:

• easy login and project cloning, either permanently or in temporary directories

• a Python interface for the mc up and mc down functionality

• access to a materials_commons.api.Client instance for complete project access and control

Example Jupyter notebooks demonstrating these interfaces are available here:

• ClonedProject usage: [View online] [Download]

• Shell command usage: [View online] [Download]

With these interfaces, Jupyter notebooks that run and document workflows can be uploaded to a Materials Commons project containing the data it acts on to enable reproducible and customizeable workflows.

Several different types of workflow are possible with Materials Commons:

• Work outside of Materials Commons, then create a project, upload files, and construct datasets when you are ready to share or publish.

• Store project data only on Materials Commons, temporarily cloning a Materials Commons project to download data for calculations and analysis, uploading the results immediately, and then removing the temporary downloaded data.

• A mixed workflow, keeping some data stored locally or at a computational center, but immediately uploading analysis and results for access by all collaborators.