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

Reduce input formatting requirements #9

Open
zwsmith200 opened this issue Sep 18, 2024 · 2 comments
Open

Reduce input formatting requirements #9

zwsmith200 opened this issue Sep 18, 2024 · 2 comments
Assignees

Comments

@zwsmith200
Copy link
Member

Currently, we expect the input trajectory to be formatted in a specific way. We should update this to be more user-friendly.

@k9cdt
Copy link
Contributor

k9cdt commented Sep 23, 2024

This is only a problem for this current CLI program. Suppose you import amino as a separate module. You can use the OrderParameter constructor to construct OP objects from any input source.

See reduce_features method in https://github.com/tiwarylab/af2rave/blob/main/af2rave/features.py

@zwsmith200
Copy link
Member Author

I agree that this only affects the standalone CLI. It's low priority but it does make AMINO a bit less user-friendly. Admittedly the expectation of PLUMED inputs may be more of a barrier to entry than the specific formatting so this is probably a small perturbation on ease of use.

The issue is mostly to keep it on our radar after our discussion.

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

2 participants