Materials Cloud - Empa Nanoribbon App

This Materials Cloud jupyter app is a GUI for AiiDA workflows that allows to easily compute and plot in a standardized way basic DFT properties for graphene-based nanoribbons.

The nanoribbon workflow can be subdivided in three sections:

• Upload/ modification of Structures
• Calculation of properties
• Search / visualization in the database

To get an idea of how it works, please check out the videos.

Uploading a new structure

File formats compatible with ASE can be used. In the example a .mol file for a structure is generated with ChemDraw.

The structure is uploaded, a warning message is provided if similar structures were already computed.

The structure is stored in the database.

The structure created with ChemDraw is properly scaled to conventional C-C sp2 bond lengths.

A unit cell is created identifying two equivalent atoms in the edited (scaled) structure.

Submission of a calculation

1. Select from the list of edited structure a structure that has a unit cell defined (it is also possible to directly upload structures with predefined unit cell thus skipping the steps 3-4 of the upload procedure)
2. Select a computer from the list of installed computers
3. Select the desired precision in terms of k-point samplig (1 corresponds to 60 k-pt for a unit cell of size 2.4 A)
4. Submit the calculation

The status of the workflow can be monitored either from the AiiDA status or from the list of submitted workflows.

For maintainers

To create a new release, clone the repository, install development dependencies with pip install '.[dev]', and then execute bumpver update --major/--minor/--patch. This will:

1. Create a tagged release with bumped version and push it to the repository.
2. Trigger a GitHub actions workflow that creates a GitHub release.

Additional notes:

• Use the --dry option to preview the release change.
• The release tag (e.g. a/b/rc) is determined from the last release. Use the --tag option to switch the release tag.

Contact

For inquiries concerning Materials Cloud, please use the public issue tracker. For inquiries concerning the Empa Nanoribbon App, please contact carlo.pignedoli@empa.ch.