-
Notifications
You must be signed in to change notification settings - Fork 6
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
remove nans for real now #183
Conversation
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Seems to be fixed.
Only thing to note is I think stress is still duplicated in the output if the values are valid (e.g. for NaCl.cif
) - mace_mp_stress
and stress
, which I assume is related.
It's a more minor issue, but if we did address it, it would probably be an alternative fix to this.
duplication comes from the the fact I do not invalidate the calculator results... if I do that as default shall vanish. happy to do it. |
What about setting Given that we’ve set the calculator and explicitly handle any results from it, I don’t think we should ever be losing any information that shouldn’t be set elsewhere (info or array). I’d probably prefer to keep the results by default if we can. |
i think now is fixed. at least I do not see duplicates by default. we do not loose any information. |
fixes #182