Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Feature request: Interactive plotly viewer for interface reactions #2221

Closed
mattmcdermott opened this issue Aug 18, 2021 · 2 comments
Closed

Comments

@mattmcdermott
Copy link
Member

mattmcdermott commented Aug 18, 2021

The current InterfacialReactivity module in pymatgen.analysis.interface_reactions is not user-friendly. To view the predicted reactions between two compositions, a user can call InterfacialReactivity.plot(), but they are unable to clearly tell which reactions are predicted, as there are no labels on the plot.

To get the reactions themselves, a user has to call InterfacialReactivity.get_kinks() and dissect a zip object that has an arbitrary order. This means every user of the class must essentially write their own custom API to use it.

At the very least, we should implement a Plotly-based plotter for the predicted reactions so that a user can easily see which reactions are predicted. If possible, however, we should refactor the module such that reactions can more easily be obtained.

Previously, I have written my own API for the class, where it is possible to getComputedReaction objects by calling react_interface(). (Currently, the class only returns basic Reaction objects.)

https://github.com/GENESIS-EFRC/reaction-network/blob/main/src/rxn_network/enumerators/minimize.py#L127:L172

@mattmcdermott
Copy link
Member Author

I plan to address this feature request in a new PR in the next week(s).

The Plotly viewer can also be used on the new MP website.

@mattmcdermott
Copy link
Member Author

Closing this as this feature was added in #2233

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant