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.
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.
- 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)
- Select a computer from the list of installed computers
- 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)
- Submit the calculation
The status of the workflow can be monitored either from the AiiDA status or from the list of submitted workflows.
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:
- Create a tagged release with bumped version and push it to the repository.
- Trigger a GitHub actions workflow that creates a GitHub release.
Additional notes:
- Use the
--dryoption to preview the release change. - The release tag (e.g. a/b/rc) is determined from the last release.
Use the
--tagoption to switch the release tag.
For inquiries concerning Materials Cloud, please use the public issue tracker. For inquiries concerning the Empa Nanoribbon App, please contact [email protected].