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

Allow charge generation to fail gracefully #208

Open
pgrinaway opened this issue Mar 18, 2016 · 2 comments
Open

Allow charge generation to fail gracefully #208

pgrinaway opened this issue Mar 18, 2016 · 2 comments

Comments

@pgrinaway
Copy link
Member

I was wondering if potentially we can allow (or have an option) to have this fail gracefully. Sometimes, a large number of molecules are passed in, some of which are malformed. We don't always want the entire function call to fail, especially after parameterizing a couple hundred molecules successfully. If it's ok, I could imagine a couple ways to handle this:

  • The function can present a warning indicating the failing molecule
  • The function can return a list of failures (or successes) to indicate to the caller what forcefield information has been generated.

We could also add a flag to the signature, default False, that would induce this behavior.

Is this reasonable, or might this break things? If it's reasonable, I'd be willing to do it.

@pgrinaway
Copy link
Member Author

Maybe related to #201

@jchodera
Copy link
Member

We could also add a flag to the signature, default False, that would induce this behavior.

Sounds great. How about we add ignoreFailures=False to the signature? The function can also return a list of failures in that case. Default behavior is to raise an exception.

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